# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_phch2pph3_3f
_database_code_depnum_ccdc_archive 'CCDC 1563793'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_audit_creation_date             2017-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H22 B10 F3 N4, C25 H22 P'
_chemical_formula_sum            'C36 H44 B10 F3 N4 P'
_chemical_formula_weight         728.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'B10 C10 F3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   9.4224(4)
_cell_length_b                   12.6542(7)
_cell_length_c                   16.5596(10)
_cell_angle_alpha                73.363(5)
_cell_angle_beta                 83.321(4)
_cell_angle_gamma                86.262(4)
_cell_volume                     1877.89(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5701
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6250
_cell_measurement_theta_min      3.6390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14212
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.493
_diffrn_reflns_theta_min         2.800
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   35.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
  2 omega -113.00  -12.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -57.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega  -56.00   25.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   77.0000  -90.0000 81

#__ type_ start__ end____ width___ exp.time_
  4 omega -102.00  -64.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
  5 omega   42.00   82.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  -99.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
  6 omega   64.00  128.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000   90.0000 64

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   97.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -90.0000 59

#__ type_ start__ end____ width___ exp.time_
  8 omega   48.00   91.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
  9 omega   46.00   83.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega   68.00  102.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
 11 omega  102.00  171.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -120.0000 69

#__ type_ start__ end____ width___ exp.time_
 12 omega   60.00   85.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   37.00   82.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
 14 omega   35.00  115.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
 15 omega   47.00   96.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -60.0000 49

#__ type_ start__ end____ width___ exp.time_
 16 omega   41.00  105.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 64

#__ type_ start__ end____ width___ exp.time_
 17 omega   57.00  110.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   66.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   67.00   96.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 20 omega   45.00   70.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00   86.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
 22 omega   86.00  112.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega  138.00  164.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   45.00  104.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
 25 omega   29.00  171.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    0.0000 -120.0000 142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0040974000
_diffrn_orient_matrix_UB_12      0.0971755000
_diffrn_orient_matrix_UB_13      -0.0809756000
_diffrn_orient_matrix_UB_21      0.0148645000
_diffrn_orient_matrix_UB_22      -0.0817863000
_diffrn_orient_matrix_UB_23      -0.0540280000
_diffrn_orient_matrix_UB_31      -0.1639871000
_diffrn_orient_matrix_UB_32      -0.0055626000
_diffrn_orient_matrix_UB_33      0.0071385000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5741
_reflns_number_total             7420
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7420
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.048
_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)+(0.1056P)²+0.4928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups, All
  N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H2-H7A_$1
 2 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C1B) = Uanis(C1A)
Uanis(C9B) = Uanis(C25A)
Uanis(C10B) = Uanis(C24A)
Uanis(C11B) = Uanis(C23A)
Uanis(C13B) = Uanis(C21A)
Uanis(C12B) = Uanis(C22A)
Uanis(C20A) = Uanis(C8B)
Uanis(P1A) = Uanis(P1B)
Uanis(F1) = Uanis(F4)
Uanis(F5) = Uanis(F2)
Uanis(F6) = Uanis(F3)
Uanis(C6A) = Uanis(C22B)
Uanis(C5A) = Uanis(C23B)
Uanis(C20B) = Uanis(C2A)
Uanis(C7A) = Uanis(C21B)
Uanis(C3A) = Uanis(C25B)
Uanis(C24B) = Uanis(C4A)
Uanis(C5B) = Uanis(C18A)
Uanis(C17A) = Uanis(C4B)
Uanis(C16A) = Uanis(C6B)
Uanis(C7B) = Uanis(C15A)
Uanis(C14A) = Uanis(C2B)
Uanis(C3B) = Uanis(C19A)
Uanis(C13A) = Uanis(C15B)
Uanis(C17B) = Uanis(C11A)
Uanis(C16B) = Uanis(C12A)
Uanis(C18B) = Uanis(C10A)
Uanis(C19B) = Uanis(C9A)
Uanis(C14B) = Uanis(C8A)
4. Others
 Sof(P1B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(C7B)=Sof(H7B)=Sof(C6B)=
 Sof(H6B)=Sof(C5B)=Sof(H5B)=Sof(C4B)=Sof(H4BA)=Sof(C3B)=Sof(H3BA)=Sof(C8B)=
 Sof(C13B)=Sof(H13B)=Sof(C12B)=Sof(H12B)=Sof(C11B)=Sof(H11A)=Sof(C10B)=
 Sof(H10C)=Sof(C9B)=Sof(H9B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=
 Sof(H17B)=Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19B)=Sof(C14B)=Sof(C20B)=
 Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=
 Sof(H24B)=Sof(C25B)=Sof(H25B)=1-FVAR(1)
 Sof(P1A)=Sof(C24A)=Sof(H24A)=Sof(C1A)=Sof(H1AB)=Sof(H1AC)=Sof(C22A)=Sof(H22A)=
 Sof(C2A)=Sof(C3A)=Sof(H3AB)=Sof(C4A)=Sof(H4AB)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6AA)=Sof(C7A)=Sof(H7AA)=Sof(C8A)=Sof(C23A)=Sof(H23A)=Sof(C9A)=Sof(H9AA)=
 Sof(C25A)=Sof(H25A)=Sof(C10A)=Sof(H10B)=Sof(C11A)=Sof(H11B)=Sof(C12A)=
 Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=
 Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(C21A)=Sof(H21A)=FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1B(H1BA,H1BB), C1A(H1AB,H1AC)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C6(H6), C7(H7), C9(H9), C10(H10), C7B(H7B), C6B(H6B),
 C5B(H5B), C4B(H4BA), C3B(H3BA), C13B(H13B), C12B(H12B), C11B(H11A), C10B(H10C),
  C9B(H9B), C15B(H15B), C16B(H16B), C17B(H17B), C18B(H18B), C19B(H19B),
 C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B), C25B(H25B), C24A(H24A),
 C22A(H22A), C3A(H3AB), C4A(H4AB), C5A(H5A), C6A(H6AA), C7A(H7AA), C23A(H23A),
 C9A(H9AA), C25A(H25A), C10A(H10B), C11A(H11B), C12A(H12A), C13A(H13A),
 C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A), C19A(H19A), C21A(H21A)
5.c Fitted hexagon refined as free rotating group:
 C2B(C7B,C6B,C5B,C4B,C3B), C8B(C13B,C12B,C11B,C10B,C9B), C15B(C16B,C17B,C18B,
 C19B,C14B), C20B(C21B,C22B,C23B,C24B,C25B)
5.d X=CH2 refined with riding coordinates:
 N4(H4A,H4B)
5.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
5.f Boron cage BH refined with riding coordinates:
 B1(H1A), B3(H3), B4(H4), B5(H5), B6(H6A), B7(H7A), B8(H8), B9(H9A), B10(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
F4 F 0.061(2) 0.8467(16) 0.7005(10) 0.0671(16) Uani 0.268(9) 1 d . . P A 2
F5 F -0.097(2) 0.9536(11) 0.6594(11) 0.0825(16) Uani 0.268(9) 1 d . . P A 2
F6 F 0.1033(18) 0.9717(17) 0.5999(14) 0.0701(19) Uani 0.268(9) 1 d . . P A 2
N1 N 0.2145(2) 0.50356(16) 0.31056(13) 0.0168(4) Uani 1 1 d . . . . .
H1 H 0.2147 0.5457 0.3446 0.020 Uiso 1 1 calc R . . . .
N2 N -0.02657(19) 0.52964(16) 0.33378(13) 0.0183(4) Uani 1 1 d . . . . .
H2 H -0.1144 0.5187 0.3256 0.022 Uiso 1 1 calc DR . . . .
N3 N -0.0022(2) 0.59099(17) 0.38612(13) 0.0183(4) Uani 1 1 d . . . . .
N4 N -0.2458(2) 0.5817(2) 0.44385(15) 0.0265(5) Uani 1 1 d . . . . .
H4A H -0.2695 0.5403 0.4133 0.032 Uiso 1 1 calc R . . . .
H4B H -0.3107 0.6021 0.4796 0.032 Uiso 1 1 calc R . . . .
C1 C 0.0860(2) 0.48626(18) 0.29500(15) 0.0164(4) Uani 1 1 d . . . . .
C2 C 0.0584(2) 0.4254(2) 0.23341(16) 0.0194(5) Uani 1 1 d . . . . .
H2A H -0.0384 0.3949 0.2484 0.023 Uiso 1 1 calc R . . . .
H2B H 0.1286 0.3629 0.2371 0.023 Uiso 1 1 calc R . . . .
C3 C 0.0696(3) 0.5010(2) 0.14279(17) 0.0279(6) Uani 1 1 d . . . . .
H3A H 0.0528 0.4587 0.1038 0.042 Uiso 1 1 calc GR . . . .
H3B H 0.1653 0.5313 0.1279 0.042 Uiso 1 1 calc GR . . . .
H3C H -0.0022 0.5615 0.1385 0.042 Uiso 1 1 calc GR . . . .
C4 C -0.1096(2) 0.6141(2) 0.43584(15) 0.0190(5) Uani 1 1 d . . . . .
C5 C -0.0759(3) 0.6867(2) 0.48682(15) 0.0197(5) Uani 1 1 d . . . . .
C6 C -0.1820(3) 0.7553(3) 0.5131(2) 0.0340(7) Uani 1 1 d . . . . .
H6 H -0.2769 0.7542 0.4994 0.041 Uiso 1 1 calc R . . . .
C7 C -0.1503(3) 0.8251(3) 0.5588(2) 0.0412(8) Uani 1 1 d . . . . .
H7 H -0.2232 0.8711 0.5771 0.049 Uiso 1 1 calc R . . . .
C8 C -0.0122(4) 0.8274(2) 0.57769(17) 0.0323(6) Uani 1 1 d . . . . .
C9 C 0.0959(3) 0.7619(2) 0.55074(18) 0.0293(6) Uani 1 1 d . . . . .
H9 H 0.1911 0.7654 0.5632 0.035 Uiso 1 1 calc R . . . .
C10 C 0.0640(3) 0.6912(2) 0.50529(18) 0.0255(5) Uani 1 1 d . . . . .
H10 H 0.1375 0.6459 0.4868 0.031 Uiso 1 1 calc R . . . .
C11 C 0.0216(4) 0.9006(3) 0.6296(2) 0.0435(8) Uani 1 1 d . . . . .
B1 B 0.4062(3) 0.3396(2) 0.2682(2) 0.0214(5) Uani 1 1 d . . . . .
H1A H 0.3366 0.2691 0.2729 0.026 Uiso 1 1 calc R . . . .
B2 B 0.3632(2) 0.4656(2) 0.28168(17) 0.0155(5) Uani 1 1 d . . . . .
B3 B 0.4895(3) 0.3697(2) 0.34423(18) 0.0203(5) Uani 1 1 d . . . . .
H3 H 0.4766 0.3134 0.4103 0.024 Uiso 1 1 calc R . . . .
B4 B 0.5852(3) 0.3508(2) 0.2453(2) 0.0230(6) Uani 1 1 d . . . . .
H4 H 0.6493 0.2789 0.2318 0.028 Uiso 1 1 calc R . . . .
B5 B 0.4585(3) 0.4475(2) 0.18256(18) 0.0202(5) Uani 1 1 d . . . . .
H5 H 0.4206 0.4528 0.1198 0.024 Uiso 1 1 calc R . . . .
B6 B 0.4994(3) 0.5174(2) 0.32733(17) 0.0174(5) Uani 1 1 d . . . . .
H6A H 0.4706 0.5547 0.3810 0.021 Uiso 1 1 calc R . . . .
B7 B 0.6528(2) 0.43251(19) 0.30184(18) 0.0212(5) Uani 1 1 d . . . . .
H7A H 0.7492 0.4005 0.3363 0.025 Uiso 1 1 calc DR . . . .
B8 B 0.6365(3) 0.4907(2) 0.18893(18) 0.0203(5) Uani 1 1 d . . . . .
H8 H 0.7179 0.5066 0.1322 0.024 Uiso 1 1 calc R . . . .
B9 B 0.4787(3) 0.5728(2) 0.21378(16) 0.0158(5) Uani 1 1 d . . . . .
H9A H 0.4323 0.6536 0.1770 0.019 Uiso 1 1 calc R . . . .
B10 B 0.6372(3) 0.5729(2) 0.25382(17) 0.0178(5) Uani 1 1 d . . . . .
H10A H 0.7079 0.6424 0.2500 0.021 Uiso 1 1 calc R . . . .
P1A P 0.73710(7) 0.93180(6) 0.11291(5) 0.01292(18) Uani 0.7686(12) 1 d . . P B
1
P1B P 0.7145(2) 0.94359(19) 0.17094(15) 0.01292(18) Uani 0.2314(12) 1 d . . P B
2
C1B C 0.6158(10) 0.8783(8) 0.1141(6) 0.0172(6) Uani 0.2314(12) 1 d . . P B 2
H1BA H 0.5907 0.8048 0.1524 0.021 Uiso 0.2314(12) 1 calc R . P B 2
H1BB H 0.5249 0.9215 0.1040 0.021 Uiso 0.2314(12) 1 calc R . P B 2
C2B C 0.6798(10) 0.8612(7) 0.0290(5) 0.0153(6) Uani 0.2314(12) 1 d . . P B 2
C7B C 0.7140(11) 0.9518(6) -0.0399(6) 0.0176(6) Uani 0.2314(12) 1 d G . P B 2
H7B H 0.7096 1.0237 -0.0325 0.021 Uiso 0.2314(12) 1 calc R . P B 2
C6B C 0.7546(13) 0.9371(9) -0.1195(5) 0.0227(8) Uani 0.2314(12) 1 d G . P B 2
H6B H 0.7780 0.9990 -0.1665 0.027 Uiso 0.2314(12) 1 calc R . P B 2
C5B C 0.7610(13) 0.8318(11) -0.1302(6) 0.0231(8) Uani 0.2314(12) 1 d G . P B 2
H5B H 0.7887 0.8218 -0.1846 0.028 Uiso 0.2314(12) 1 calc R . P B 2
C4B C 0.7268(13) 0.7413(8) -0.0613(7) 0.0250(8) Uani 0.2314(12) 1 d G . P B 2
H4BA H 0.7312 0.6693 -0.0687 0.030 Uiso 0.2314(12) 1 calc R . P B 2
C3B C 0.6862(12) 0.7559(6) 0.0183(6) 0.0178(7) Uani 0.2314(12) 1 d G . P B 2
H3BA H 0.6628 0.6940 0.0653 0.021 Uiso 0.2314(12) 1 calc R . P B 2
C8B C 0.8828(12) 0.8763(11) 0.1937(10) 0.0165(8) Uani 0.2314(12) 1 d . . P B 2
C13B C 0.9619(18) 0.8283(13) 0.1364(8) 0.0198(9) Uani 0.2314(12) 1 d G . P B 2
H13B H 0.9221 0.8246 0.0872 0.024 Uiso 0.2314(12) 1 calc R . P B 2
C12B C 1.0993(18) 0.7857(14) 0.1510(8) 0.0206(9) Uani 0.2314(12) 1 d G . P B 2
H12B H 1.1534 0.7529 0.1119 0.025 Uiso 0.2314(12) 1 calc R . P B 2
C11B C 1.1576(12) 0.7911(15) 0.2231(8) 0.0247(9) Uani 0.2314(12) 1 d G . P B 2
H11A H 1.2515 0.7621 0.2331 0.030 Uiso 0.2314(12) 1 calc R . P B 2
C10B C 1.0785(12) 0.8391(15) 0.2804(8) 0.0258(9) Uani 0.2314(12) 1 d G . P B 2
H10C H 1.1183 0.8428 0.3296 0.031 Uiso 0.2314(12) 1 calc R . P B 2
C9B C 0.9411(13) 0.8817(12) 0.2657(9) 0.0209(9) Uani 0.2314(12) 1 d G . P B 2
H9B H 0.8870 0.9145 0.3049 0.025 Uiso 0.2314(12) 1 calc R . P B 2
C15B C 0.8737(13) 1.1291(15) 0.1203(13) 0.0209(10) Uani 0.2314(12) 1 d . . P B
2
H15B H 0.9482 1.0825 0.1468 0.025 Uiso 0.2314(12) 1 calc R . P B 2
C16B C 0.893(2) 1.2417(16) 0.086(2) 0.0259(7) Uani 0.2314(12) 1 d G . P B 2
H16B H 0.9814 1.2721 0.0898 0.031 Uiso 0.2314(12) 1 calc R . P B 2
C17B C 0.784(3) 1.3099(10) 0.0478(19) 0.0242(9) Uani 0.2314(12) 1 d G . P B 2
H17B H 0.7977 1.3868 0.0247 0.029 Uiso 0.2314(12) 1 calc R . P B 2
C18B C 0.655(2) 1.2654(8) 0.0431(11) 0.0247(10) Uani 0.2314(12) 1 d G . P B 2
H18B H 0.5808 1.3120 0.0167 0.030 Uiso 0.2314(12) 1 calc R . P B 2
C19B C 0.6357(11) 1.1528(9) 0.0769(7) 0.0201(7) Uani 0.2314(12) 1 d G . P B 2
H19B H 0.5477 1.1224 0.0737 0.024 Uiso 0.2314(12) 1 calc R . P B 2
C14B C 0.7449(11) 1.0846(8) 0.1156(7) 0.0155(6) Uani 0.2314(12) 1 d G . P B 2
C20B C 0.6028(9) 0.9384(6) 0.2686(5) 0.0162(6) Uani 0.2314(12) 1 d . . P B 2
C21B C 0.5679(12) 1.0347(6) 0.2919(7) 0.0207(7) Uani 0.2314(12) 1 d G . P B 2
H21B H 0.6064 1.1026 0.2581 0.025 Uiso 0.2314(12) 1 calc R . P B 2
C22B C 0.4767(17) 1.0316(11) 0.3648(9) 0.0255(6) Uani 0.2314(12) 1 d G . P B 2
H22B H 0.4528 1.0974 0.3808 0.031 Uiso 0.2314(12) 1 calc R . P B 2
C23B C 0.4203(19) 0.9321(14) 0.4143(8) 0.0284(12) Uani 0.2314(12) 1 d G . P B 2
H23B H 0.3580 0.9300 0.4641 0.034 Uiso 0.2314(12) 1 calc R . P B 2
C24B C 0.4552(17) 0.8358(11) 0.3909(8) 0.0274(9) Uani 0.2314(12) 1 d G . P B 2
H24B H 0.4167 0.7679 0.4248 0.033 Uiso 0.2314(12) 1 calc R . P B 2
C25B C 0.5464(12) 0.8389(6) 0.3181(7) 0.0209(7) Uani 0.2314(12) 1 d G . P B 2
H25B H 0.5702 0.7731 0.3021 0.025 Uiso 0.2314(12) 1 calc R . P B 2
F1 F 0.0021(7) 0.8526(4) 0.7126(3) 0.0671(16) Uani 0.732(9) 1 d . . P A 1
F2 F -0.0642(6) 0.9931(4) 0.6136(4) 0.0825(16) Uani 0.732(9) 1 d . . P A 1
C24A C 1.0246(4) 0.8420(4) 0.2866(2) 0.0258(9) Uani 0.7686(12) 1 d . . P B 1
H24A H 1.0356 0.8510 0.3405 0.031 Uiso 0.7686(12) 1 calc R . P B 1
F3 F 0.1564(6) 0.9379(5) 0.6089(4) 0.0701(19) Uani 0.732(9) 1 d . . P A 1
C1A C 0.5643(3) 0.8937(2) 0.17228(19) 0.0172(6) Uani 0.7686(12) 1 d . . P B 1
H1AB H 0.4897 0.9354 0.1373 0.021 Uiso 0.7686(12) 1 calc R . P B 1
H1AC H 0.5526 0.8145 0.1785 0.021 Uiso 0.7686(12) 1 calc R . P B 1
C22A C 1.1169(5) 0.7723(4) 0.1698(2) 0.0206(9) Uani 0.7686(12) 1 d . . P B 1
H22A H 1.1892 0.7332 0.1440 0.025 Uiso 0.7686(12) 1 calc R . P B 1
C2A C 0.5335(3) 0.9112(2) 0.25966(19) 0.0162(6) Uani 0.7686(12) 1 d . . P B 1
C3A C 0.5013(4) 0.8192(3) 0.3284(2) 0.0209(7) Uani 0.7686(12) 1 d . . P B 1
H3AB H 0.5059 0.7478 0.3202 0.025 Uiso 0.7686(12) 1 calc R . P B 1
C4A C 0.4629(6) 0.8316(4) 0.4081(3) 0.0274(9) Uani 0.7686(12) 1 d . . P B 1
H4AB H 0.4408 0.7685 0.4545 0.033 Uiso 0.7686(12) 1 calc R . P B 1
C5A C 0.4562(4) 0.9349(4) 0.4213(3) 0.0284(12) Uani 0.7686(12) 1 d . . P B 1
H5A H 0.4274 0.9431 0.4761 0.034 Uiso 0.7686(12) 1 calc R . P B 1
C6A C 0.4921(6) 1.0274(4) 0.3534(3) 0.0255(6) Uani 0.7686(12) 1 d . . P B 1
H6AA H 0.4916 1.0981 0.3627 0.031 Uiso 0.7686(12) 1 calc R . P B 1
C7A C 0.5286(4) 1.0164(3) 0.2719(2) 0.0207(7) Uani 0.7686(12) 1 d . . P B 1
H7AA H 0.5498 1.0794 0.2255 0.025 Uiso 0.7686(12) 1 calc R . P B 1
C8A C 0.7519(3) 1.0790(3) 0.0830(2) 0.0155(6) Uani 0.7686(12) 1 d . . P B 1
C23A C 1.1325(4) 0.7886(4) 0.2466(2) 0.0247(9) Uani 0.7686(12) 1 d . . P B 1
H23A H 1.2177 0.7632 0.2727 0.030 Uiso 0.7686(12) 1 calc R . P B 1
C9A C 0.6434(4) 1.1474(3) 0.0432(2) 0.0201(7) Uani 0.7686(12) 1 d . . P B 1
H9AA H 0.5633 1.1160 0.0300 0.024 Uiso 0.7686(12) 1 calc R . P B 1
C25A C 0.9015(4) 0.8822(3) 0.2482(2) 0.0209(9) Uani 0.7686(12) 1 d . . P B 1
H25A H 0.8279 0.9185 0.2757 0.025 Uiso 0.7686(12) 1 calc R . P B 1
C10A C 0.6517(6) 1.2613(3) 0.0229(3) 0.0247(10) Uani 0.7686(12) 1 d . . P B 1
H10B H 0.5788 1.3075 -0.0057 0.030 Uiso 0.7686(12) 1 calc R . P B 1
C11A C 0.7657(8) 1.3077(4) 0.0441(6) 0.0242(9) Uani 0.7686(12) 1 d . . P B 1
H11B H 0.7697 1.3856 0.0316 0.029 Uiso 0.7686(12) 1 calc R . P B 1
C12A C 0.8743(7) 1.2405(5) 0.0838(6) 0.0259(7) Uani 0.7686(12) 1 d . . P B 1
H12A H 0.9532 1.2725 0.0978 0.031 Uiso 0.7686(12) 1 calc R . P B 1
C13A C 0.8680(5) 1.1261(4) 0.1031(3) 0.0209(10) Uani 0.7686(12) 1 d . . P B 1
H13A H 0.9427 1.0802 0.1299 0.025 Uiso 0.7686(12) 1 calc R . P B 1
C14A C 0.7372(3) 0.8830(3) 0.0208(2) 0.0153(6) Uani 0.7686(12) 1 d . . P B 1
C15A C 0.7554(3) 0.9544(3) -0.0613(2) 0.0176(6) Uani 0.7686(12) 1 d . . P B 1
H15A H 0.7698 1.0306 -0.0698 0.021 Uiso 0.7686(12) 1 calc R . P B 1
C16A C 0.7522(4) 0.9130(3) -0.1303(2) 0.0227(8) Uani 0.7686(12) 1 d . . P B 1
H16A H 0.7647 0.9610 -0.1862 0.027 Uiso 0.7686(12) 1 calc R . P B 1
C17A C 0.7308(4) 0.8010(3) -0.1177(2) 0.0250(8) Uani 0.7686(12) 1 d . . P B 1
H17A H 0.7267 0.7731 -0.1648 0.030 Uiso 0.7686(12) 1 calc R . P B 1
C18A C 0.7155(4) 0.7306(3) -0.0360(2) 0.0231(8) Uani 0.7686(12) 1 d . . P B 1
H18A H 0.7031 0.6542 -0.0278 0.028 Uiso 0.7686(12) 1 calc R . P B 1
C19A C 0.7180(3) 0.7703(3) 0.0338(2) 0.0178(7) Uani 0.7686(12) 1 d . . P B 1
H19A H 0.7067 0.7217 0.0895 0.021 Uiso 0.7686(12) 1 calc R . P B 1
C20A C 0.8865(4) 0.8688(3) 0.1689(2) 0.0165(8) Uani 0.7686(12) 1 d . . P B 1
C21A C 0.9943(4) 0.8134(4) 0.1298(3) 0.0198(9) Uani 0.7686(12) 1 d . . P B 1
H21A H 0.9841 0.8038 0.0759 0.024 Uiso 0.7686(12) 1 calc R . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F4 C11 1.26(2) . ?
F5 C11 1.384(16) . ?
F6 C11 1.180(18) . ?
N1 H1 0.8800 . ?
N1 C1 1.312(3) . ?
N1 B2 1.519(3) . ?
N2 H2 0.8800 . ?
N2 N3 1.364(3) . ?
N2 C1 1.344(3) . ?
N3 C4 1.301(3) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C4 1.353(3) . ?
C1 C2 1.497(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.527(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.484(3) . ?
C5 C6 1.394(4) . ?
C5 C10 1.396(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(5) . ?
C8 C9 1.385(4) . ?
C8 C11 1.502(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(4) . ?
C10 H10 0.9500 . ?
C11 F1 1.331(6) . ?
C11 F2 1.358(6) . ?
C11 F3 1.356(7) . ?
B1 H1A 1.1200 . ?
B1 B2 1.691(4) . ?
B1 B3 1.701(4) . ?
B1 B4 1.692(4) . ?
B1 B5 1.713(4) . ?
B2 B3 1.828(4) . ?
B2 B5 1.844(4) . ?
B2 B6 1.808(3) . ?
B2 B9 1.823(3) . ?
B3 H3 1.1200 . ?
B3 B4 1.846(4) . ?
B3 B6 1.815(4) . ?
B3 B7 1.755(3) . ?
B4 H4 1.1200 . ?
B4 B5 1.837(4) . ?
B4 B7 1.770(4) . ?
B4 B8 1.817(4) . ?
B5 H5 1.1200 . ?
B5 B8 1.822(4) . ?
B5 B9 1.830(4) . ?
B6 H6A 1.1200 . ?
B6 B7 1.826(4) . ?
B6 B9 1.838(4) . ?
B6 B10 1.710(3) . ?
B7 H7A 1.1200 . ?
B7 B8 1.824(4) . ?
B7 B10 1.731(4) . ?
B8 H8 1.1200 . ?
B8 B9 1.833(4) . ?
B8 B10 1.697(4) . ?
B9 H9A 1.1200 . ?
B9 B10 1.704(4) . ?
B10 H10A 1.1200 . ?
P1A C1A 1.819(3) . ?
P1A C8A 1.795(3) . ?
P1A C14A 1.802(3) . ?
P1A C20A 1.791(4) . ?
P1B C1B 1.784(10) . ?
P1B C8B 1.778(12) . ?
P1B C14B 1.782(10) . ?
P1B C20B 1.811(7) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.535(11) . ?
C2B C7B 1.3900 . ?
C2B C3B 1.3900 . ?
C7B H7B 0.9500 . ?
C7B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C6B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C4B 1.3900 . ?
C4B H4BA 0.9500 . ?
C4B C3B 1.3900 . ?
C3B H3BA 0.9500 . ?
C8B C13B 1.3900 . ?
C8B C9B 1.3900 . ?
C13B H13B 0.9500 . ?
C13B C12B 1.3900 . ?
C12B H12B 0.9500 . ?
C12B C11B 1.3900 . ?
C11B H11A 0.9500 . ?
C11B C10B 1.3900 . ?
C10B H10C 0.9500 . ?
C10B C9B 1.3900 . ?
C9B H9B 0.9500 . ?
C15B H15B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B C14B 1.3900 . ?
C16B H16B 0.9500 . ?
C16B C17B 1.3900 . ?
C17B H17B 0.9500 . ?
C17B C18B 1.3900 . ?
C18B H18B 0.9500 . ?
C18B C19B 1.3900 . ?
C19B H19B 0.9500 . ?
C19B C14B 1.3900 . ?
C20B C21B 1.3900 . ?
C20B C25B 1.3900 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.3900 . ?
C24B H24B 0.9500 . ?
C24B C25B 1.3900 . ?
C25B H25B 0.9500 . ?
C24A H24A 0.9500 . ?
C24A C23A 1.393(6) . ?
C24A C25A 1.384(6) . ?
C1A H1AB 0.9900 . ?
C1A H1AC 0.9900 . ?
C1A C2A 1.518(4) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.369(6) . ?
C22A C21A 1.396(5) . ?
C2A C3A 1.396(5) . ?
C2A C7A 1.401(4) . ?
C3A H3AB 0.9500 . ?
C3A C4A 1.378(5) . ?
C4A H4AB 0.9500 . ?
C4A C5A 1.382(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.400(5) . ?
C6A H6AA 0.9500 . ?
C6A C7A 1.396(6) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.394(5) . ?
C8A C13A 1.395(5) . ?
C23A H23A 0.9500 . ?
C9A H9AA 0.9500 . ?
C9A C10A 1.388(5) . ?
C25A H25A 0.9500 . ?
C25A C20A 1.396(5) . ?
C10A H10B 0.9500 . ?
C10A C11A 1.382(6) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.387(5) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.394(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.398(4) . ?
C14A C19A 1.402(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.391(5) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.397(5) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.387(5) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.389(5) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.399(4) . ?
C21A H21A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 H1 113.5 . . ?
C1 N1 B2 133.0(2) . . ?
B2 N1 H1 113.5 . . ?
N3 N2 H2 120.6 . . ?
C1 N2 H2 120.6 . . ?
C1 N2 N3 118.79(18) . . ?
C4 N3 N2 118.13(19) . . ?
H4A N4 H4B 120.0 . . ?
C4 N4 H4A 120.0 . . ?
C4 N4 H4B 120.0 . . ?
N1 C1 N2 118.1(2) . . ?
N1 C1 C2 123.5(2) . . ?
N2 C1 C2 118.3(2) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.25(19) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C4 N4 127.3(2) . . ?
N3 C4 C5 114.7(2) . . ?
N4 C4 C5 118.0(2) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 C10 119.2(2) . . ?
C10 C5 C4 120.3(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 C11 119.6(3) . . ?
C9 C8 C11 119.3(3) . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.1(2) . . ?
C9 C10 H10 120.0 . . ?
F4 C11 F5 97.5(9) . . ?
F4 C11 C8 112.6(8) . . ?
F5 C11 C8 113.8(6) . . ?
F6 C11 F4 107.1(13) . . ?
F6 C11 F5 103.9(10) . . ?
F6 C11 C8 119.4(9) . . ?
F1 C11 C8 113.1(3) . . ?
F1 C11 F2 106.8(4) . . ?
F1 C11 F3 109.1(5) . . ?
F2 C11 C8 110.2(4) . . ?
F3 C11 C8 112.3(3) . . ?
F3 C11 F2 104.8(4) . . ?
B2 B1 H1A 130.3 . . ?
B2 B1 B3 65.23(17) . . ?
B2 B1 B4 99.52(18) . . ?
B2 B1 B5 65.60(16) . . ?
B3 B1 H1A 129.8 . . ?
B3 B1 B5 100.19(18) . . ?
B4 B1 H1A 130.1 . . ?
B4 B1 B3 65.95(17) . . ?
B4 B1 B5 65.30(17) . . ?
B5 B1 H1A 130.0 . . ?
N1 B2 B1 124.97(18) . . ?
N1 B2 B3 128.6(2) . . ?
N1 B2 B5 136.8(2) . . ?
N1 B2 B6 111.36(18) . . ?
N1 B2 B9 116.28(19) . . ?
B1 B2 B3 57.65(16) . . ?
B1 B2 B5 57.79(15) . . ?
B1 B2 B6 112.99(19) . . ?
B1 B2 B9 112.97(18) . . ?
B3 B2 B5 90.99(17) . . ?
B6 B2 B3 59.90(15) . . ?
B6 B2 B5 102.88(16) . . ?
B6 B2 B9 60.83(14) . . ?
B9 B2 B3 102.60(16) . . ?
B9 B2 B5 59.89(14) . . ?
B1 B3 B2 57.12(15) . . ?
B1 B3 H3 118.7 . . ?
B1 B3 B4 56.80(15) . . ?
B1 B3 B6 112.1(2) . . ?
B1 B3 B7 111.2(2) . . ?
B2 B3 H3 131.4 . . ?
B2 B3 B4 89.29(18) . . ?
B4 B3 H3 131.6 . . ?
B6 B3 B2 59.50(14) . . ?
B6 B3 H3 119.8 . . ?
B6 B3 B4 102.08(17) . . ?
B7 B3 B2 101.67(18) . . ?
B7 B3 H3 120.6 . . ?
B7 B3 B4 58.80(14) . . ?
B7 B3 B6 61.50(14) . . ?
B1 B4 B3 57.26(15) . . ?
B1 B4 H4 118.4 . . ?
B1 B4 B5 57.91(16) . . ?
B1 B4 B7 110.89(19) . . ?
B1 B4 B8 112.7(2) . . ?
B3 B4 H4 131.5 . . ?
B5 B4 B3 90.63(17) . . ?
B5 B4 H4 130.3 . . ?
B7 B4 B3 58.04(14) . . ?
B7 B4 H4 121.1 . . ?
B7 B4 B5 102.15(18) . . ?
B7 B4 B8 61.10(15) . . ?
B8 B4 B3 101.69(17) . . ?
B8 B4 H4 119.9 . . ?
B8 B4 B5 59.82(15) . . ?
B1 B5 B2 56.61(15) . . ?
B1 B5 B4 56.79(15) . . ?
B1 B5 H5 118.9 . . ?
B1 B5 B8 111.4(2) . . ?
B1 B5 B9 111.52(19) . . ?
B2 B5 H5 131.8 . . ?
B4 B5 B2 89.09(18) . . ?
B4 B5 H5 131.3 . . ?
B8 B5 B2 100.99(18) . . ?
B8 B5 B4 59.56(15) . . ?
B8 B5 H5 120.8 . . ?
B8 B5 B9 60.24(14) . . ?
B9 B5 B2 59.48(13) . . ?
B9 B5 B4 101.70(18) . . ?
B9 B5 H5 120.5 . . ?
B2 B6 B3 60.60(14) . . ?
B2 B6 H6A 120.8 . . ?
B2 B6 B7 99.74(16) . . ?
B2 B6 B9 59.99(14) . . ?
B3 B6 H6A 120.6 . . ?
B3 B6 B7 57.65(13) . . ?
B3 B6 B9 102.51(17) . . ?
B7 B6 H6A 132.4 . . ?
B7 B6 B9 89.58(16) . . ?
B9 B6 H6A 130.7 . . ?
B10 B6 B2 112.40(19) . . ?
B10 B6 B3 112.26(18) . . ?
B10 B6 H6A 117.6 . . ?
B10 B6 B7 58.50(13) . . ?
B10 B6 B9 57.27(14) . . ?
B3 B7 B4 63.16(14) . . ?
B3 B7 B6 60.85(14) . . ?
B3 B7 H7A 117.9 . . ?
B3 B7 B8 105.06(18) . . ?
B4 B7 B6 104.67(16) . . ?
B4 B7 H7A 118.3 . . ?
B4 B7 B8 60.74(16) . . ?
B6 B7 H7A 130.5 . . ?
B8 B7 B6 90.60(17) . . ?
B8 B7 H7A 130.6 . . ?
B10 B7 B3 114.20(19) . . ?
B10 B7 B4 113.7(2) . . ?
B10 B7 B6 57.38(14) . . ?
B10 B7 H7A 118.0 . . ?
B10 B7 B8 56.95(15) . . ?
B4 B8 B5 60.62(15) . . ?
B4 B8 B7 58.16(14) . . ?
B4 B8 H8 120.5 . . ?
B4 B8 B9 102.35(16) . . ?
B5 B8 B7 100.65(16) . . ?
B5 B8 H8 120.4 . . ?
B5 B8 B9 60.10(14) . . ?
B7 B8 H8 131.9 . . ?
B7 B8 B9 89.82(16) . . ?
B9 B8 H8 130.8 . . ?
B10 B8 B4 112.9(2) . . ?
B10 B8 B5 113.19(18) . . ?
B10 B8 B7 58.76(15) . . ?
B10 B8 H8 117.1 . . ?
B10 B8 B9 57.57(14) . . ?
B2 B9 B5 60.63(14) . . ?
B2 B9 B6 59.18(14) . . ?
B2 B9 B8 101.40(17) . . ?
B2 B9 H9A 120.7 . . ?
B5 B9 B6 102.23(17) . . ?
B5 B9 B8 59.66(14) . . ?
B5 B9 H9A 120.0 . . ?
B6 B9 H9A 131.0 . . ?
B8 B9 B6 89.94(17) . . ?
B8 B9 H9A 131.4 . . ?
B10 B9 B2 111.95(19) . . ?
B10 B9 B5 112.45(18) . . ?
B10 B9 B6 57.57(14) . . ?
B10 B9 B8 57.19(14) . . ?
B10 B9 H9A 118.2 . . ?
B6 B10 B7 64.13(15) . . ?
B6 B10 H10A 130.4 . . ?
B7 B10 H10A 131.7 . . ?
B8 B10 B6 99.23(17) . . ?
B8 B10 B7 64.29(16) . . ?
B8 B10 B9 65.24(16) . . ?
B8 B10 H10A 130.3 . . ?
B9 B10 B6 65.16(15) . . ?
B9 B10 B7 97.47(17) . . ?
B9 B10 H10A 130.8 . . ?
C8A P1A C1A 109.90(14) . . ?
C8A P1A C14A 110.80(16) . . ?
C14A P1A C1A 104.37(14) . . ?
C20A P1A C1A 113.94(16) . . ?
C20A P1A C8A 108.93(17) . . ?
C20A P1A C14A 108.83(15) . . ?
C1B P1B C20B 105.3(4) . . ?
C8B P1B C1B 112.9(6) . . ?
C8B P1B C14B 108.1(6) . . ?
C8B P1B C20B 110.0(6) . . ?
C14B P1B C1B 112.1(5) . . ?
C14B P1B C20B 108.3(4) . . ?
P1B C1B H1BA 107.1 . . ?
P1B C1B H1BB 107.1 . . ?
H1BA C1B H1BB 106.8 . . ?
C2B C1B P1B 120.8(6) . . ?
C2B C1B H1BA 107.1 . . ?
C2B C1B H1BB 107.1 . . ?
C7B C2B C1B 120.1(6) . . ?
C7B C2B C3B 120.0 . . ?
C3B C2B C1B 119.4(6) . . ?
C2B C7B H7B 120.0 . . ?
C2B C7B C6B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C4B H4BA 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4BA 120.0 . . ?
C2B C3B H3BA 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3BA 120.0 . . ?
C13B C8B P1B 120.7(9) . . ?
C13B C8B C9B 120.0 . . ?
C9B C8B P1B 119.0(9) . . ?
C8B C13B H13B 120.0 . . ?
C8B C13B C12B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C12B C11B H11A 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C10B C11B H11A 120.0 . . ?
C11B C10B H10C 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10C 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C14B C19B C18B 120.0 . . ?
C14B C19B H19B 120.0 . . ?
C15B C14B P1B 118.9(8) . . ?
C19B C14B P1B 120.7(8) . . ?
C19B C14B C15B 120.0 . . ?
C21B C20B P1B 119.9(5) . . ?
C21B C20B C25B 120.0 . . ?
C25B C20B P1B 120.0(5) . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C20B C25B H25B 120.0 . . ?
C24B C25B C20B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C23A C24A H24A 119.8 . . ?
C25A C24A H24A 119.8 . . ?
C25A C24A C23A 120.4(3) . . ?
P1A C1A H1AB 107.6 . . ?
P1A C1A H1AC 107.6 . . ?
H1AB C1A H1AC 107.0 . . ?
C2A C1A P1A 118.8(2) . . ?
C2A C1A H1AB 107.6 . . ?
C2A C1A H1AC 107.6 . . ?
C23A C22A H22A 120.1 . . ?
C23A C22A C21A 119.8(3) . . ?
C21A C22A H22A 120.1 . . ?
C3A C2A C1A 118.1(3) . . ?
C3A C2A C7A 119.8(3) . . ?
C7A C2A C1A 122.0(3) . . ?
C2A C3A H3AB 119.8 . . ?
C4A C3A C2A 120.4(3) . . ?
C4A C3A H3AB 119.8 . . ?
C3A C4A H4AB 119.7 . . ?
C3A C4A C5A 120.5(3) . . ?
C5A C4A H4AB 119.7 . . ?
C4A C5A H5A 120.2 . . ?
C4A C5A C6A 119.7(3) . . ?
C6A C5A H5A 120.2 . . ?
C5A C6A H6AA 119.8 . . ?
C7A C6A C5A 120.3(3) . . ?
C7A C6A H6AA 119.8 . . ?
C2A C7A H7AA 120.4 . . ?
C6A C7A C2A 119.2(3) . . ?
C6A C7A H7AA 120.4 . . ?
C9A C8A P1A 120.1(2) . . ?
C9A C8A C13A 119.3(3) . . ?
C13A C8A P1A 120.5(3) . . ?
C24A C23A H23A 119.7 . . ?
C22A C23A C24A 120.6(3) . . ?
C22A C23A H23A 119.7 . . ?
C8A C9A H9AA 119.8 . . ?
C10A C9A C8A 120.3(3) . . ?
C10A C9A H9AA 119.8 . . ?
C24A C25A H25A 120.3 . . ?
C24A C25A C20A 119.4(3) . . ?
C20A C25A H25A 120.3 . . ?
C9A C10A H10B 119.9 . . ?
C11A C10A C9A 120.2(3) . . ?
C11A C10A H10B 119.9 . . ?
C10A C11A H11B 120.0 . . ?
C10A C11A C12A 120.0(3) . . ?
C12A C11A H11B 120.0 . . ?
C11A C12A H12A 119.9 . . ?
C11A C12A C13A 120.1(3) . . ?
C13A C12A H12A 119.9 . . ?
C8A C13A H13A 120.0 . . ?
C12A C13A C8A 120.0(4) . . ?
C12A C13A H13A 120.0 . . ?
C15A C14A P1A 121.7(2) . . ?
C15A C14A C19A 120.6(3) . . ?
C19A C14A P1A 117.8(2) . . ?
C14A C15A H15A 120.3 . . ?
C16A C15A C14A 119.4(3) . . ?
C16A C15A H15A 120.3 . . ?
C15A C16A H16A 119.9 . . ?
C15A C16A C17A 120.3(3) . . ?
C17A C16A H16A 119.9 . . ?
C16A C17A H17A 120.1 . . ?
C18A C17A C16A 119.7(3) . . ?
C18A C17A H17A 120.1 . . ?
C17A C18A H18A 119.5 . . ?
C17A C18A C19A 121.0(3) . . ?
C19A C18A H18A 119.5 . . ?
C14A C19A H19A 120.5 . . ?
C18A C19A C14A 119.0(3) . . ?
C18A C19A H19A 120.5 . . ?
C25A C20A P1A 120.4(3) . . ?
C25A C20A C21A 119.8(3) . . ?
C21A C20A P1A 119.6(3) . . ?
C22A C21A C20A 120.0(3) . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?

_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_phch3pph3_3g
_database_code_depnum_ccdc_archive 'CCDC 1563796'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_audit_creation_date             2017-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H26 B10 N3, C25 H22 P, C2 H3 N'
_chemical_formula_sum            'C43 H51 B10 N4 P'
_chemical_formula_weight         762.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'P B10 N3 C16'
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'
P P 0.1023 0.0942 '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                   12.8766(7)
_cell_length_b                   12.9464(4)
_cell_length_c                   13.7638(7)
_cell_angle_alpha                83.712(4)
_cell_angle_beta                 80.129(5)
_cell_angle_gamma                71.574(4)
_cell_volume                     2140.87(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12337
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6930
_cell_measurement_theta_min      3.2150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35574
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.682
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00   -3.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  -57.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega  -78.00  -52.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  178.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -34.00   46.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5803   57.0000    0.0000 80

#__ type_ start__ end____ width___ exp.time_
  4 omega  -89.00   21.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  -19.0000 -180.0000 110

#__ type_ start__ end____ width___ exp.time_
  5 omega  -83.00  -10.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  130.0000   14.0000 73

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00   84.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178 -130.0000  -57.0000 45

#__ type_ start__ end____ width___ exp.time_
  7 omega   10.00   36.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178 -130.0000  -57.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega  -93.00    7.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  -77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
  9 omega  -30.00    7.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  -77.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega  -42.00   45.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178  -57.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
 11 omega  -49.00   35.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178  -38.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 12 omega    3.00   74.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   57.0000  -30.0000 71
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0144573000
_diffrn_orient_matrix_UB_12      0.0087819000
_diffrn_orient_matrix_UB_13      -0.0483575000
_diffrn_orient_matrix_UB_21      -0.0560675000
_diffrn_orient_matrix_UB_22      0.0064511000
_diffrn_orient_matrix_UB_23      0.0200794000
_diffrn_orient_matrix_UB_31      -0.0095396000
_diffrn_orient_matrix_UB_32      0.0568142000
_diffrn_orient_matrix_UB_33      0.0020357000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8461
_reflns_number_total             9820
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         9820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+0.8956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1A(H1AA,H1AB)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C3A(H3AA), C4A(H4A), C5A(H5A), C6A(H6AA),
 C7A(H7AA), C9A(H9AA), C10A(H10B), C11A(H11A), C12A(H12A), C13A(H13A),
 C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A), C19A(H19A), C21A(H21A),
 C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C2S(H2SA,H2SB,H2SC)
2.d Boron cage BH refined with riding coordinates:
 B1(H1A), B3(H3), B4(H4), B5(H5), B6(H6A), B7(H7A), B8(H8A), B9(H9A), B10(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.11261(8) 0.41422(8) 0.10070(7) 0.0161(2) Uani 1 1 d . . . . .
H1 H 0.0658 0.4781 0.0866 0.019 Uiso 1 1 calc R . . . .
N2 N 0.22390(9) 0.31023(8) 0.21041(7) 0.0171(2) Uani 1 1 d . . . . .
H2 H 0.2507 0.2570 0.1698 0.021 Uiso 1 1 calc R . . . .
N3 N 0.25657(9) 0.29925(8) 0.30202(7) 0.0165(2) Uani 1 1 d . . . . .
C1 C 0.14967(10) 0.40467(9) 0.18434(9) 0.0156(2) Uani 1 1 d . . . . .
C2 C 0.11524(11) 0.49839(10) 0.25022(9) 0.0191(2) Uani 1 1 d . . . . .
H2A H 0.0989 0.4717 0.3196 0.023 Uiso 1 1 calc R . . . .
H2B H 0.0469 0.5528 0.2317 0.023 Uiso 1 1 calc R . . . .
C3 C 0.20635(13) 0.55228(12) 0.24133(11) 0.0317(3) Uani 1 1 d . . . . .
H3A H 0.2251 0.5754 0.1721 0.048 Uiso 1 1 calc GR . . . .
H3B H 0.2721 0.5001 0.2647 0.048 Uiso 1 1 calc GR . . . .
H3C H 0.1804 0.6160 0.2815 0.048 Uiso 1 1 calc GR . . . .
C4 C 0.32773(10) 0.20846(9) 0.32525(8) 0.0148(2) Uani 1 1 d . . . . .
C5 C 0.35747(10) 0.19825(9) 0.42609(8) 0.0151(2) Uani 1 1 d . . . . .
C6 C 0.27940(10) 0.25131(10) 0.50304(9) 0.0177(2) Uani 1 1 d . . . . .
H6 H 0.2077 0.2943 0.4903 0.021 Uiso 1 1 calc R . . . .
C7 C 0.30621(11) 0.24151(10) 0.59776(9) 0.0197(2) Uani 1 1 d . . . . .
H7 H 0.2524 0.2764 0.6500 0.024 Uiso 1 1 calc R . . . .
C8 C 0.41214(11) 0.18041(10) 0.61617(9) 0.0198(2) Uani 1 1 d . . . . .
H8 H 0.4307 0.1741 0.6809 0.024 Uiso 1 1 calc R . . . .
C9 C 0.49038(10) 0.12884(10) 0.54020(9) 0.0196(2) Uani 1 1 d . . . . .
H9 H 0.5629 0.0884 0.5527 0.024 Uiso 1 1 calc R . . . .
C10 C 0.46303(10) 0.13603(10) 0.44551(9) 0.0171(2) Uani 1 1 d . . . . .
H10 H 0.5162 0.0986 0.3941 0.021 Uiso 1 1 calc R . . . .
C11 C 0.37851(10) 0.11557(9) 0.25941(8) 0.0150(2) Uani 1 1 d . . . . .
C12 C 0.47418(10) 0.11110(10) 0.19232(9) 0.0202(2) Uani 1 1 d . . . . .
H12 H 0.5071 0.1679 0.1881 0.024 Uiso 1 1 calc R . . . .
C13 C 0.52155(11) 0.02400(11) 0.13166(9) 0.0230(3) Uani 1 1 d . . . . .
H13 H 0.5871 0.0209 0.0867 0.028 Uiso 1 1 calc R . . . .
C14 C 0.47303(11) -0.05787(10) 0.13692(10) 0.0232(3) Uani 1 1 d . . . . .
H14 H 0.5052 -0.1171 0.0953 0.028 Uiso 1 1 calc R . . . .
C15 C 0.37760(11) -0.05400(10) 0.20271(10) 0.0232(3) Uani 1 1 d . . . . .
H15 H 0.3443 -0.1103 0.2057 0.028 Uiso 1 1 calc R . . . .
C16 C 0.33051(11) 0.03226(10) 0.26441(9) 0.0193(2) Uani 1 1 d . . . . .
H16 H 0.2656 0.0343 0.3100 0.023 Uiso 1 1 calc R . . . .
B1 B 0.25187(11) 0.31323(11) -0.06472(10) 0.0170(3) Uani 1 1 d . . . . .
H1A H 0.3182 0.3542 -0.0785 0.020 Uiso 1 1 calc R . . . .
B2 B 0.13911(11) 0.32998(10) 0.02342(9) 0.0146(2) Uani 1 1 d . . . . .
B3 B 0.12835(11) 0.34795(11) -0.10776(9) 0.0144(2) Uani 1 1 d . . . . .
H3 H 0.1065 0.4231 -0.1583 0.017 Uiso 1 1 calc R . . . .
B4 B 0.23333(11) 0.21500(11) -0.12568(10) 0.0166(3) Uani 1 1 d . . . . .
H4 H 0.2958 0.1829 -0.1912 0.020 Uiso 1 1 calc R . . . .
B5 B 0.24489(11) 0.19813(11) 0.00583(10) 0.0169(3) Uani 1 1 d . . . . .
H5 H 0.3161 0.1534 0.0463 0.020 Uiso 1 1 calc R . . . .
B6 B 0.02106(11) 0.31178(10) -0.01942(10) 0.0149(2) Uani 1 1 d . . . . .
H6A H -0.0632 0.3722 -0.0039 0.018 Uiso 1 1 calc R . . . .
B7 B 0.08770(11) 0.23028(11) -0.12581(10) 0.0164(3) Uani 1 1 d . . . . .
H7A H 0.0569 0.2252 -0.1959 0.020 Uiso 1 1 calc R . . . .
B8 B 0.17029(12) 0.12366(11) -0.04498(10) 0.0174(3) Uani 1 1 d . . . . .
H8A H 0.2055 0.0332 -0.0504 0.021 Uiso 1 1 calc R . . . .
B9 B 0.10347(12) 0.20580(10) 0.06090(10) 0.0169(3) Uani 1 1 d . . . . .
H9A H 0.0850 0.1815 0.1411 0.020 Uiso 1 1 calc R . . . .
B10 B 0.03021(12) 0.17752(11) -0.01852(11) 0.0195(3) Uani 1 1 d . . . . .
H10A H -0.0361 0.1366 -0.0047 0.023 Uiso 1 1 calc R . . . .
P1A P 0.69937(2) 0.33987(2) 0.23987(2) 0.01426(8) Uani 1 1 d . . . . .
C1A C 0.82394(10) 0.38167(10) 0.21660(9) 0.0185(2) Uani 1 1 d . . . . .
H1AA H 0.8789 0.3346 0.1677 0.022 Uiso 1 1 calc R . . . .
H1AB H 0.8059 0.4577 0.1880 0.022 Uiso 1 1 calc R . . . .
C2A C 0.87404(10) 0.37441(10) 0.30978(9) 0.0178(2) Uani 1 1 d . . . . .
C3A C 0.83484(11) 0.45841(11) 0.37466(10) 0.0216(3) Uani 1 1 d . . . . .
H3AA H 0.7788 0.5231 0.3586 0.026 Uiso 1 1 calc R . . . .
C4A C 0.87745(11) 0.44794(12) 0.46277(10) 0.0256(3) Uani 1 1 d . . . . .
H4A H 0.8502 0.5054 0.5066 0.031 Uiso 1 1 calc R . . . .
C5A C 0.95940(11) 0.35423(12) 0.48698(10) 0.0262(3) Uani 1 1 d . . . . .
H5A H 0.9874 0.3468 0.5477 0.031 Uiso 1 1 calc R . . . .
C6A C 1.00028(11) 0.27121(12) 0.42186(10) 0.0258(3) Uani 1 1 d . . . . .
H6AA H 1.0575 0.2074 0.4375 0.031 Uiso 1 1 calc R . . . .
C7A C 0.95782(11) 0.28126(11) 0.33410(9) 0.0216(3) Uani 1 1 d . . . . .
H7AA H 0.9862 0.2240 0.2900 0.026 Uiso 1 1 calc R . . . .
C8A C 0.65063(10) 0.33685(10) 0.12590(9) 0.0176(2) Uani 1 1 d . . . . .
C9A C 0.72480(12) 0.28875(12) 0.04494(10) 0.0254(3) Uani 1 1 d . . . . .
H9AA H 0.8021 0.2636 0.0475 0.030 Uiso 1 1 calc R . . . .
C10A C 0.68376(13) 0.27827(12) -0.03949(10) 0.0302(3) Uani 1 1 d . . . . .
H10B H 0.7334 0.2457 -0.0950 0.036 Uiso 1 1 calc R . . . .
C11A C 0.57103(13) 0.31498(12) -0.04325(10) 0.0298(3) Uani 1 1 d . . . . .
H11A H 0.5439 0.3063 -0.1009 0.036 Uiso 1 1 calc R . . . .
C12A C 0.49783(13) 0.36406(12) 0.03624(11) 0.0295(3) Uani 1 1 d . . . . .
H12A H 0.4207 0.3902 0.0327 0.035 Uiso 1 1 calc R . . . .
C13A C 0.53693(11) 0.37514(11) 0.12117(10) 0.0233(3) Uani 1 1 d . . . . .
H13A H 0.4867 0.4086 0.1760 0.028 Uiso 1 1 calc R . . . .
C14A C 0.58907(10) 0.43502(9) 0.31272(9) 0.0160(2) Uani 1 1 d . . . . .
C15A C 0.56723(11) 0.54696(10) 0.28760(9) 0.0200(2) Uani 1 1 d . . . . .
H15A H 0.6187 0.5729 0.2417 0.024 Uiso 1 1 calc R . . . .
C16A C 0.46967(11) 0.61959(10) 0.33042(10) 0.0234(3) Uani 1 1 d . . . . .
H16A H 0.4544 0.6956 0.3137 0.028 Uiso 1 1 calc R . . . .
C17A C 0.39417(11) 0.58163(11) 0.39764(10) 0.0243(3) Uani 1 1 d . . . . .
H17A H 0.3268 0.6316 0.4254 0.029 Uiso 1 1 calc R . . . .
C18A C 0.41699(11) 0.47130(11) 0.42413(10) 0.0233(3) Uani 1 1 d . . . . .
H18A H 0.3662 0.4459 0.4714 0.028 Uiso 1 1 calc R . . . .
C19A C 0.51403(10) 0.39755(10) 0.38170(9) 0.0190(2) Uani 1 1 d . . . . .
H19A H 0.5293 0.3218 0.3996 0.023 Uiso 1 1 calc R . . . .
C20A C 0.72962(10) 0.20598(9) 0.30111(9) 0.0156(2) Uani 1 1 d . . . . .
C21A C 0.75095(10) 0.19200(10) 0.39891(9) 0.0192(2) Uani 1 1 d . . . . .
H21A H 0.7454 0.2534 0.4337 0.023 Uiso 1 1 calc R . . . .
C22A C 0.78014(11) 0.08820(11) 0.44475(10) 0.0240(3) Uani 1 1 d . . . . .
H22A H 0.7955 0.0783 0.5108 0.029 Uiso 1 1 calc R . . . .
C23A C 0.78695(12) -0.00127(11) 0.39430(11) 0.0276(3) Uani 1 1 d . . . . .
H23A H 0.8065 -0.0722 0.4262 0.033 Uiso 1 1 calc R . . . .
C24A C 0.76551(12) 0.01183(11) 0.29756(11) 0.0259(3) Uani 1 1 d . . . . .
H24A H 0.7701 -0.0499 0.2636 0.031 Uiso 1 1 calc R . . . .
C25A C 0.73734(10) 0.11542(10) 0.25044(9) 0.0197(2) Uani 1 1 d . . . . .
H25A H 0.7234 0.1246 0.1840 0.024 Uiso 1 1 calc R . . . .
N1S N 0.16808(15) -0.16848(13) 0.33497(12) 0.0502(4) Uani 1 1 d . . . . .
C1S C 0.11929(14) -0.11296(12) 0.27665(12) 0.0332(3) Uani 1 1 d . . . . .
C2S C 0.06040(15) -0.04287(13) 0.20112(13) 0.0414(4) Uani 1 1 d . . . . .
H2SA H 0.1123 -0.0154 0.1529 0.062 Uiso 1 1 calc GR . . . .
H2SB H 0.0024 0.0186 0.2318 0.062 Uiso 1 1 calc GR . . . .
H2SC H 0.0268 -0.0846 0.1677 0.062 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1 0.8800 . ?
N1 C1 1.2993(15) . ?
N1 B2 1.5270(16) . ?
N2 H2 0.8800 . ?
N2 N3 1.3755(13) . ?
N2 C1 1.3490(15) . ?
N3 C4 1.2886(15) . ?
C1 C2 1.5013(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5257(19) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.4835(16) . ?
C4 C11 1.4944(16) . ?
C5 C6 1.4008(17) . ?
C5 C10 1.3975(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.3875(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.3940(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.3858(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.3934(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.3965(17) . ?
C11 C16 1.3932(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3920(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.3862(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.3925(17) . ?
C16 H16 0.9500 . ?
B1 H1A 1.1200 . ?
B1 B2 1.6975(19) . ?
B1 B3 1.7017(18) . ?
B1 B4 1.6949(19) . ?
B1 B5 1.7057(19) . ?
B2 B3 1.8184(18) . ?
B2 B5 1.8263(18) . ?
B2 B6 1.8106(19) . ?
B2 B9 1.8069(19) . ?
B3 H3 1.1200 . ?
B3 B4 1.8327(19) . ?
B3 B6 1.8207(19) . ?
B3 B7 1.8133(19) . ?
B4 H4 1.1200 . ?
B4 B5 1.8252(19) . ?
B4 B7 1.8227(19) . ?
B4 B8 1.817(2) . ?
B5 H5 1.1200 . ?
B5 B8 1.818(2) . ?
B5 B9 1.825(2) . ?
B6 H6A 1.1200 . ?
B6 B7 1.8247(19) . ?
B6 B9 1.8385(19) . ?
B6 B10 1.7033(18) . ?
B7 H7A 1.1200 . ?
B7 B8 1.8480(19) . ?
B7 B10 1.7085(19) . ?
B8 H8A 1.1200 . ?
B8 B9 1.8238(19) . ?
B8 B10 1.705(2) . ?
B9 H9A 1.1200 . ?
B9 B10 1.697(2) . ?
B10 H10A 1.1200 . ?
P1A C1A 1.8174(12) . ?
P1A C8A 1.7952(12) . ?
P1A C14A 1.7933(12) . ?
P1A C20A 1.7979(12) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.5128(16) . ?
C2A C3A 1.3951(17) . ?
C2A C7A 1.3939(18) . ?
C3A H3AA 0.9500 . ?
C3A C4A 1.3911(18) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.385(2) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3883(19) . ?
C6A H6AA 0.9500 . ?
C6A C7A 1.3864(18) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.3973(18) . ?
C8A C13A 1.4002(18) . ?
C9A H9AA 0.9500 . ?
C9A C10A 1.3923(19) . ?
C10A H10B 0.9500 . ?
C10A C11A 1.386(2) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.382(2) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3873(18) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.4016(17) . ?
C14A C19A 1.3969(17) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.3895(18) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.392(2) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.3846(19) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.3899(18) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.4007(17) . ?
C20A C25A 1.3974(17) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3862(18) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3867(19) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.387(2) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.3905(18) . ?
C25A H25A 0.9500 . ?
N1S C1S 1.148(2) . ?
C1S C2S 1.452(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 H1 115.5 . . ?
C1 N1 B2 128.96(10) . . ?
B2 N1 H1 115.5 . . ?
N3 N2 H2 120.8 . . ?
C1 N2 H2 120.8 . . ?
C1 N2 N3 118.34(10) . . ?
C4 N3 N2 117.26(10) . . ?
N1 C1 N2 119.29(10) . . ?
N1 C1 C2 121.19(10) . . ?
N2 C1 C2 119.47(10) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 C3 110.77(11) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C4 C5 115.57(10) . . ?
N3 C4 C11 124.83(10) . . ?
C5 C4 C11 119.59(10) . . ?
C6 C5 C4 120.00(11) . . ?
C10 C5 C4 120.70(11) . . ?
C10 C5 C6 119.31(11) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.39(11) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.89(12) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.11(11) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.24(12) . . ?
C10 C9 H9 119.9 . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.03(11) . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C4 120.66(11) . . ?
C16 C11 C4 120.10(11) . . ?
C16 C11 C12 119.24(11) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.40(12) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.87(12) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.28(12) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.14(12) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.06(12) . . ?
C15 C16 H16 120.0 . . ?
B2 B1 H1A 131.1 . . ?
B2 B1 B3 64.68(8) . . ?
B2 B1 B5 64.91(8) . . ?
B3 B1 H1A 130.2 . . ?
B3 B1 B5 99.45(10) . . ?
B4 B1 H1A 130.8 . . ?
B4 B1 B2 98.18(9) . . ?
B4 B1 B3 65.31(8) . . ?
B4 B1 B5 64.92(8) . . ?
B5 B1 H1A 130.3 . . ?
N1 B2 B1 120.94(10) . . ?
N1 B2 B3 130.43(10) . . ?
N1 B2 B5 132.82(10) . . ?
N1 B2 B6 115.83(10) . . ?
N1 B2 B9 117.46(10) . . ?
B1 B2 B3 57.77(7) . . ?
B1 B2 B5 57.76(8) . . ?
B1 B2 B6 113.60(9) . . ?
B1 B2 B9 113.53(9) . . ?
B3 B2 B5 91.01(8) . . ?
B6 B2 B3 60.23(7) . . ?
B6 B2 B5 103.37(9) . . ?
B9 B2 B3 103.09(9) . . ?
B9 B2 B5 60.29(7) . . ?
B9 B2 B6 61.09(7) . . ?
B1 B3 B2 57.55(7) . . ?
B1 B3 H3 117.8 . . ?
B1 B3 B4 57.17(7) . . ?
B1 B3 B6 112.88(9) . . ?
B1 B3 B7 112.76(9) . . ?
B2 B3 H3 131.6 . . ?
B2 B3 B4 89.21(8) . . ?
B2 B3 B6 59.67(7) . . ?
B4 B3 H3 131.4 . . ?
B6 B3 H3 120.2 . . ?
B6 B3 B4 101.87(9) . . ?
B7 B3 B2 101.51(9) . . ?
B7 B3 H3 120.3 . . ?
B7 B3 B4 59.99(7) . . ?
B7 B3 B6 60.28(7) . . ?
B1 B4 B3 57.53(7) . . ?
B1 B4 H4 117.8 . . ?
B1 B4 B5 57.83(8) . . ?
B1 B4 B7 112.63(9) . . ?
B1 B4 B8 113.07(9) . . ?
B3 B4 H4 131.0 . . ?
B5 B4 B3 90.59(8) . . ?
B5 B4 H4 130.6 . . ?
B7 B4 B3 59.48(7) . . ?
B7 B4 H4 120.1 . . ?
B7 B4 B5 102.66(9) . . ?
B8 B4 B3 102.39(9) . . ?
B8 B4 H4 119.8 . . ?
B8 B4 B5 59.88(7) . . ?
B8 B4 B7 61.03(8) . . ?
B1 B5 B2 57.33(7) . . ?
B1 B5 B4 57.25(7) . . ?
B1 B5 H5 118.0 . . ?
B1 B5 B8 112.49(9) . . ?
B1 B5 B9 112.26(9) . . ?
B2 B5 H5 131.7 . . ?
B4 B5 B2 89.19(8) . . ?
B4 B5 H5 131.4 . . ?
B8 B5 B2 101.16(9) . . ?
B8 B5 B4 59.83(7) . . ?
B8 B5 H5 120.5 . . ?
B8 B5 B9 60.09(8) . . ?
B9 B5 B2 59.33(7) . . ?
B9 B5 B4 101.53(9) . . ?
B9 B5 H5 120.6 . . ?
B2 B6 B3 60.10(7) . . ?
B2 B6 H6A 120.9 . . ?
B2 B6 B7 101.37(9) . . ?
B2 B6 B9 59.36(7) . . ?
B3 B6 H6A 120.3 . . ?
B3 B6 B7 59.66(7) . . ?
B3 B6 B9 101.77(9) . . ?
B7 B6 H6A 131.0 . . ?
B7 B6 B9 89.97(8) . . ?
B9 B6 H6A 131.3 . . ?
B10 B6 B2 111.82(10) . . ?
B10 B6 B3 112.71(9) . . ?
B10 B6 H6A 118.0 . . ?
B10 B6 B7 57.81(8) . . ?
B10 B6 B9 57.09(8) . . ?
B3 B7 B4 60.53(7) . . ?
B3 B7 B6 60.06(7) . . ?
B3 B7 H7A 120.0 . . ?
B3 B7 B8 101.93(9) . . ?
B4 B7 B6 102.10(9) . . ?
B4 B7 H7A 120.5 . . ?
B4 B7 B8 59.33(7) . . ?
B6 B7 H7A 130.8 . . ?
B6 B7 B8 90.01(8) . . ?
B8 B7 H7A 131.4 . . ?
B10 B7 B3 112.82(9) . . ?
B10 B7 B4 112.00(10) . . ?
B10 B7 B6 57.53(7) . . ?
B10 B7 H7A 118.1 . . ?
B10 B7 B8 57.14(8) . . ?
B4 B8 B5 60.29(8) . . ?
B4 B8 B7 59.64(7) . . ?
B4 B8 H8A 120.4 . . ?
B4 B8 B9 101.88(9) . . ?
B5 B8 B7 101.96(9) . . ?
B5 B8 H8A 120.0 . . ?
B5 B8 B9 60.14(7) . . ?
B7 B8 H8A 131.3 . . ?
B9 B8 B7 89.70(8) . . ?
B9 B8 H8A 131.1 . . ?
B10 B8 B4 112.45(10) . . ?
B10 B8 B5 112.93(9) . . ?
B10 B8 B7 57.31(8) . . ?
B10 B8 H8A 117.9 . . ?
B10 B8 B9 57.35(8) . . ?
B2 B9 B5 60.38(7) . . ?
B2 B9 B6 59.55(7) . . ?
B2 B9 B8 101.68(9) . . ?
B2 B9 H9A 120.6 . . ?
B5 B9 B6 102.34(9) . . ?
B5 B9 H9A 120.0 . . ?
B6 B9 H9A 130.9 . . ?
B8 B9 B5 59.77(7) . . ?
B8 B9 B6 90.33(8) . . ?
B8 B9 H9A 131.0 . . ?
B10 B9 B2 112.32(9) . . ?
B10 B9 B5 113.01(10) . . ?
B10 B9 B6 57.44(8) . . ?
B10 B9 B8 57.81(8) . . ?
B10 B9 H9A 117.8 . . ?
B6 B10 B7 64.66(8) . . ?
B6 B10 B8 99.27(10) . . ?
B6 B10 H10A 130.4 . . ?
B7 B10 H10A 130.5 . . ?
B8 B10 B7 65.55(8) . . ?
B8 B10 H10A 130.3 . . ?
B9 B10 B6 65.47(8) . . ?
B9 B10 B7 99.01(10) . . ?
B9 B10 B8 64.84(8) . . ?
B9 B10 H10A 130.5 . . ?
C8A P1A C1A 110.47(6) . . ?
C8A P1A C20A 109.19(6) . . ?
C14A P1A C1A 111.25(6) . . ?
C14A P1A C8A 106.21(6) . . ?
C14A P1A C20A 110.49(5) . . ?
C20A P1A C1A 109.19(6) . . ?
P1A C1A H1AA 109.2 . . ?
P1A C1A H1AB 109.2 . . ?
H1AA C1A H1AB 107.9 . . ?
C2A C1A P1A 112.05(8) . . ?
C2A C1A H1AA 109.2 . . ?
C2A C1A H1AB 109.2 . . ?
C3A C2A C1A 120.96(11) . . ?
C7A C2A C1A 120.24(11) . . ?
C7A C2A C3A 118.76(11) . . ?
C2A C3A H3AA 119.9 . . ?
C4A C3A C2A 120.30(12) . . ?
C4A C3A H3AA 119.9 . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A C3A 120.45(12) . . ?
C5A C4A H4A 119.8 . . ?
C4A C5A H5A 120.2 . . ?
C4A C5A C6A 119.54(12) . . ?
C6A C5A H5A 120.2 . . ?
C5A C6A H6AA 119.9 . . ?
C7A C6A C5A 120.16(13) . . ?
C7A C6A H6AA 119.9 . . ?
C2A C7A H7AA 119.6 . . ?
C6A C7A C2A 120.78(12) . . ?
C6A C7A H7AA 119.6 . . ?
C9A C8A P1A 120.14(10) . . ?
C9A C8A C13A 120.19(12) . . ?
C13A C8A P1A 119.48(10) . . ?
C8A C9A H9AA 120.5 . . ?
C10A C9A C8A 119.03(13) . . ?
C10A C9A H9AA 120.5 . . ?
C9A C10A H10B 119.7 . . ?
C11A C10A C9A 120.52(13) . . ?
C11A C10A H10B 119.7 . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A C10A 120.43(13) . . ?
C12A C11A H11A 119.8 . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 119.99(14) . . ?
C13A C12A H12A 120.0 . . ?
C8A C13A H13A 120.1 . . ?
C12A C13A C8A 119.82(13) . . ?
C12A C13A H13A 120.1 . . ?
C15A C14A P1A 119.20(9) . . ?
C19A C14A P1A 119.82(9) . . ?
C19A C14A C15A 119.98(11) . . ?
C14A C15A H15A 120.3 . . ?
C16A C15A C14A 119.44(12) . . ?
C16A C15A H15A 120.3 . . ?
C15A C16A H16A 119.8 . . ?
C15A C16A C17A 120.35(12) . . ?
C17A C16A H16A 119.8 . . ?
C16A C17A H17A 119.9 . . ?
C18A C17A C16A 120.17(12) . . ?
C18A C17A H17A 119.9 . . ?
C17A C18A H18A 119.9 . . ?
C17A C18A C19A 120.17(12) . . ?
C19A C18A H18A 119.9 . . ?
C14A C19A H19A 120.1 . . ?
C18A C19A C14A 119.87(12) . . ?
C18A C19A H19A 120.1 . . ?
C21A C20A P1A 119.50(9) . . ?
C25A C20A P1A 120.53(9) . . ?
C25A C20A C21A 119.89(11) . . ?
C20A C21A H21A 120.1 . . ?
C22A C21A C20A 119.76(11) . . ?
C22A C21A H21A 120.1 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.08(12) . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 119.7 . . ?
C22A C23A C24A 120.58(12) . . ?
C24A C23A H23A 119.7 . . ?
C23A C24A H24A 120.1 . . ?
C23A C24A C25A 119.86(12) . . ?
C25A C24A H24A 120.1 . . ?
C20A C25A H25A 120.1 . . ?
C24A C25A C20A 119.83(12) . . ?
C24A C25A H25A 120.1 . . ?
N1S C1S C2S 178.42(18) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 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 C1 C2 C3 -102.36(14) . . . . ?
N1 B2 B3 B1 105.16(14) . . . . ?
N1 B2 B3 B4 155.83(12) . . . . ?
N1 B2 B3 B6 -99.91(14) . . . . ?
N1 B2 B3 B7 -145.06(12) . . . . ?
N1 B2 B5 B1 -104.15(15) . . . . ?
N1 B2 B5 B4 -154.82(13) . . . . ?
N1 B2 B5 B8 146.18(12) . . . . ?
N1 B2 B5 B9 101.24(14) . . . . ?
N1 B2 B6 B3 123.58(11) . . . . ?
N1 B2 B6 B7 168.35(9) . . . . ?
N1 B2 B6 B9 -108.54(11) . . . . ?
N1 B2 B6 B10 -131.97(10) . . . . ?
N1 B2 B9 B5 -125.83(11) . . . . ?
N1 B2 B9 B6 105.90(11) . . . . ?
N1 B2 B9 B8 -170.69(10) . . . . ?
N1 B2 B9 B10 129.53(11) . . . . ?
N2 N3 C4 C5 -177.71(10) . . . . ?
N2 N3 C4 C11 1.14(17) . . . . ?
N2 C1 C2 C3 74.89(15) . . . . ?
N3 N2 C1 N1 -175.79(11) . . . . ?
N3 N2 C1 C2 6.91(17) . . . . ?
N3 C4 C5 C6 31.04(16) . . . . ?
N3 C4 C5 C10 -148.93(11) . . . . ?
N3 C4 C11 C12 87.41(15) . . . . ?
N3 C4 C11 C16 -92.54(15) . . . . ?
C1 N1 B2 B1 -85.19(16) . . . . ?
C1 N1 B2 B3 -157.37(12) . . . . ?
C1 N1 B2 B5 -12.2(2) . . . . ?
C1 N1 B2 B6 130.84(12) . . . . ?
C1 N1 B2 B9 61.55(17) . . . . ?
C1 N2 N3 C4 -179.83(11) . . . . ?
C4 C5 C6 C7 179.48(11) . . . . ?
C4 C5 C10 C9 178.82(11) . . . . ?
C4 C11 C12 C13 179.55(11) . . . . ?
C4 C11 C16 C15 179.70(11) . . . . ?
C5 C4 C11 C12 -93.77(13) . . . . ?
C5 C4 C11 C16 86.27(14) . . . . ?
C5 C6 C7 C8 1.37(18) . . . . ?
C6 C5 C10 C9 -1.16(17) . . . . ?
C6 C7 C8 C9 -0.48(18) . . . . ?
C7 C8 C9 C10 -1.22(18) . . . . ?
C8 C9 C10 C5 2.04(18) . . . . ?
C10 C5 C6 C7 -0.54(17) . . . . ?
C11 C4 C5 C6 -147.88(11) . . . . ?
C11 C4 C5 C10 32.15(16) . . . . ?
C11 C12 C13 C14 0.78(19) . . . . ?
C12 C11 C16 C15 -0.25(18) . . . . ?
C12 C13 C14 C15 -0.32(19) . . . . ?
C13 C14 C15 C16 -0.43(19) . . . . ?
C14 C15 C16 C11 0.71(19) . . . . ?
C16 C11 C12 C13 -0.49(18) . . . . ?
B1 B2 B3 B4 50.67(8) . . . . ?
B1 B2 B3 B6 154.94(10) . . . . ?
B1 B2 B3 B7 109.78(10) . . . . ?
B1 B2 B5 B4 -50.68(8) . . . . ?
B1 B2 B5 B8 -109.68(10) . . . . ?
B1 B2 B5 B9 -154.61(10) . . . . ?
B1 B2 B6 B3 -23.02(9) . . . . ?
B1 B2 B6 B7 21.75(12) . . . . ?
B1 B2 B6 B9 104.86(10) . . . . ?
B1 B2 B6 B10 81.43(12) . . . . ?
B1 B2 B9 B5 23.30(9) . . . . ?
B1 B2 B9 B6 -104.97(10) . . . . ?
B1 B2 B9 B8 -21.55(12) . . . . ?
B1 B2 B9 B10 -81.34(12) . . . . ?
B1 B3 B4 B5 50.38(8) . . . . ?
B1 B3 B4 B7 154.76(10) . . . . ?
B1 B3 B4 B8 109.61(10) . . . . ?
B1 B3 B6 B2 22.83(9) . . . . ?
B1 B3 B6 B7 -104.04(11) . . . . ?
B1 B3 B6 B9 -21.09(12) . . . . ?
B1 B3 B6 B10 -80.12(12) . . . . ?
B1 B3 B7 B4 -22.86(9) . . . . ?
B1 B3 B7 B6 104.24(10) . . . . ?
B1 B3 B7 B8 21.23(12) . . . . ?
B1 B3 B7 B10 80.38(12) . . . . ?
B1 B4 B5 B2 50.74(8) . . . . ?
B1 B4 B5 B8 154.16(10) . . . . ?
B1 B4 B5 B9 109.17(10) . . . . ?
B1 B4 B7 B3 22.94(9) . . . . ?
B1 B4 B7 B6 -22.04(12) . . . . ?
B1 B4 B7 B8 -104.74(10) . . . . ?
B1 B4 B7 B10 -81.67(12) . . . . ?
B1 B4 B8 B5 -23.64(9) . . . . ?
B1 B4 B8 B7 104.01(11) . . . . ?
B1 B4 B8 B9 21.46(12) . . . . ?
B1 B4 B8 B10 80.82(12) . . . . ?
B1 B5 B8 B4 23.37(9) . . . . ?
B1 B5 B8 B7 -20.92(12) . . . . ?
B1 B5 B8 B9 -103.58(10) . . . . ?
B1 B5 B8 B10 -80.28(12) . . . . ?
B1 B5 B9 B2 -22.95(9) . . . . ?
B1 B5 B9 B6 20.90(12) . . . . ?
B1 B5 B9 B8 103.98(10) . . . . ?
B1 B5 B9 B10 80.53(12) . . . . ?
B2 N1 C1 N2 1.56(19) . . . . ?
B2 N1 C1 C2 178.81(11) . . . . ?
B2 B1 B3 B4 -113.00(9) . . . . ?
B2 B1 B3 B6 -23.39(9) . . . . ?
B2 B1 B3 B7 -89.40(10) . . . . ?
B2 B1 B4 B3 57.20(8) . . . . ?
B2 B1 B4 B5 -57.30(8) . . . . ?
B2 B1 B4 B7 33.75(12) . . . . ?
B2 B1 B4 B8 -33.11(12) . . . . ?
B2 B1 B5 B4 113.12(9) . . . . ?
B2 B1 B5 B8 89.05(10) . . . . ?
B2 B1 B5 B9 23.48(9) . . . . ?
B2 B3 B4 B1 -50.97(8) . . . . ?
B2 B3 B4 B5 -0.59(9) . . . . ?
B2 B3 B4 B7 103.79(9) . . . . ?
B2 B3 B4 B8 58.64(9) . . . . ?
B2 B3 B6 B7 -126.87(9) . . . . ?
B2 B3 B6 B9 -43.92(8) . . . . ?
B2 B3 B6 B10 -102.95(11) . . . . ?
B2 B3 B7 B4 -82.30(9) . . . . ?
B2 B3 B7 B6 44.80(8) . . . . ?
B2 B3 B7 B8 -38.21(10) . . . . ?
B2 B3 B7 B10 20.94(12) . . . . ?
B2 B5 B8 B4 82.45(9) . . . . ?
B2 B5 B8 B7 38.16(10) . . . . ?
B2 B5 B8 B9 -44.49(8) . . . . ?
B2 B5 B8 B10 -21.19(12) . . . . ?
B2 B5 B9 B6 43.86(8) . . . . ?
B2 B5 B9 B8 126.93(9) . . . . ?
B2 B5 B9 B10 103.49(10) . . . . ?
B2 B6 B7 B3 -45.02(8) . . . . ?
B2 B6 B7 B4 0.22(10) . . . . ?
B2 B6 B7 B8 58.78(9) . . . . ?
B2 B6 B7 B10 108.75(10) . . . . ?
B2 B6 B9 B5 -44.32(8) . . . . ?
B2 B6 B9 B8 -103.38(9) . . . . ?
B2 B6 B9 B10 -153.90(10) . . . . ?
B2 B6 B10 B7 -89.94(10) . . . . ?
B2 B6 B10 B8 -32.71(12) . . . . ?
B2 B6 B10 B9 24.06(9) . . . . ?
B2 B9 B10 B6 -24.20(9) . . . . ?
B2 B9 B10 B7 32.52(12) . . . . ?
B2 B9 B10 B8 90.01(10) . . . . ?
B3 B1 B2 N1 -121.05(12) . . . . ?
B3 B1 B2 B5 114.97(9) . . . . ?
B3 B1 B2 B6 23.66(9) . . . . ?
B3 B1 B2 B9 91.00(10) . . . . ?
B3 B1 B4 B5 -114.50(9) . . . . ?
B3 B1 B4 B7 -23.45(9) . . . . ?
B3 B1 B4 B8 -90.31(10) . . . . ?
B3 B1 B5 B2 -56.17(8) . . . . ?
B3 B1 B5 B4 56.94(8) . . . . ?
B3 B1 B5 B8 32.88(12) . . . . ?
B3 B1 B5 B9 -32.69(12) . . . . ?
B3 B2 B5 B1 50.08(8) . . . . ?
B3 B2 B5 B4 -0.60(9) . . . . ?
B3 B2 B5 B8 -59.59(9) . . . . ?
B3 B2 B5 B9 -104.53(9) . . . . ?
B3 B2 B6 B7 44.77(8) . . . . ?
B3 B2 B6 B9 127.89(9) . . . . ?
B3 B2 B6 B10 104.45(10) . . . . ?
B3 B2 B9 B5 83.57(9) . . . . ?
B3 B2 B9 B6 -44.70(8) . . . . ?
B3 B2 B9 B8 38.72(11) . . . . ?
B3 B2 B9 B10 -21.07(12) . . . . ?
B3 B4 B5 B1 -50.15(8) . . . . ?
B3 B4 B5 B2 0.59(9) . . . . ?
B3 B4 B5 B8 104.02(9) . . . . ?
B3 B4 B5 B9 59.02(9) . . . . ?
B3 B4 B7 B6 -44.97(8) . . . . ?
B3 B4 B7 B8 -127.68(9) . . . . ?
B3 B4 B7 B10 -104.61(10) . . . . ?
B3 B4 B8 B5 -83.38(9) . . . . ?
B3 B4 B8 B7 44.27(8) . . . . ?
B3 B4 B8 B9 -38.28(10) . . . . ?
B3 B4 B8 B10 21.08(12) . . . . ?
B3 B6 B7 B4 45.25(8) . . . . ?
B3 B6 B7 B8 103.80(9) . . . . ?
B3 B6 B7 B10 153.77(10) . . . . ?
B3 B6 B9 B2 44.34(8) . . . . ?
B3 B6 B9 B5 0.02(10) . . . . ?
B3 B6 B9 B8 -59.04(9) . . . . ?
B3 B6 B9 B10 -109.57(10) . . . . ?
B3 B6 B10 B7 -24.43(10) . . . . ?
B3 B6 B10 B8 32.80(12) . . . . ?
B3 B6 B10 B9 89.57(10) . . . . ?
B3 B7 B8 B4 -44.77(8) . . . . ?
B3 B7 B8 B5 -0.11(10) . . . . ?
B3 B7 B8 B9 59.22(9) . . . . ?
B3 B7 B8 B10 109.60(10) . . . . ?
B3 B7 B10 B6 24.55(10) . . . . ?
B3 B7 B10 B8 -89.73(10) . . . . ?
B3 B7 B10 B9 -32.75(12) . . . . ?
B4 B1 B2 N1 -178.72(10) . . . . ?
B4 B1 B2 B3 -57.66(8) . . . . ?
B4 B1 B2 B5 57.31(9) . . . . ?
B4 B1 B2 B6 -34.00(12) . . . . ?
B4 B1 B2 B9 33.34(12) . . . . ?
B4 B1 B3 B2 113.01(9) . . . . ?
B4 B1 B3 B6 89.62(10) . . . . ?
B4 B1 B3 B7 23.60(9) . . . . ?
B4 B1 B5 B2 -113.12(9) . . . . ?
B4 B1 B5 B8 -24.07(9) . . . . ?
B4 B1 B5 B9 -89.63(10) . . . . ?
B4 B3 B6 B2 81.99(9) . . . . ?
B4 B3 B6 B7 -44.88(8) . . . . ?
B4 B3 B6 B9 38.07(10) . . . . ?
B4 B3 B6 B10 -20.96(12) . . . . ?
B4 B3 B7 B6 127.11(9) . . . . ?
B4 B3 B7 B8 44.09(8) . . . . ?
B4 B3 B7 B10 103.24(11) . . . . ?
B4 B5 B8 B7 -44.30(8) . . . . ?
B4 B5 B8 B9 -126.95(9) . . . . ?
B4 B5 B8 B10 -103.65(11) . . . . ?
B4 B5 B9 B2 -82.09(9) . . . . ?
B4 B5 B9 B6 -38.23(10) . . . . ?
B4 B5 B9 B8 44.84(8) . . . . ?
B4 B5 B9 B10 21.40(12) . . . . ?
B4 B7 B8 B5 44.66(8) . . . . ?
B4 B7 B8 B9 103.99(9) . . . . ?
B4 B7 B8 B10 154.37(10) . . . . ?
B4 B7 B10 B6 90.63(10) . . . . ?
B4 B7 B10 B8 -23.65(9) . . . . ?
B4 B7 B10 B9 33.32(12) . . . . ?
B4 B8 B9 B2 0.03(11) . . . . ?
B4 B8 B9 B5 -45.18(8) . . . . ?
B4 B8 B9 B6 58.94(9) . . . . ?
B4 B8 B9 B10 109.18(10) . . . . ?
B4 B8 B10 B6 -32.77(12) . . . . ?
B4 B8 B10 B7 23.82(9) . . . . ?
B4 B8 B10 B9 -89.99(10) . . . . ?
B5 B1 B2 N1 123.98(12) . . . . ?
B5 B1 B2 B3 -114.97(9) . . . . ?
B5 B1 B2 B6 -91.31(10) . . . . ?
B5 B1 B2 B9 -23.96(10) . . . . ?
B5 B1 B3 B2 56.34(8) . . . . ?
B5 B1 B3 B4 -56.67(9) . . . . ?
B5 B1 B3 B6 32.95(12) . . . . ?
B5 B1 B3 B7 -33.07(12) . . . . ?
B5 B1 B4 B3 114.50(9) . . . . ?
B5 B1 B4 B7 91.05(10) . . . . ?
B5 B1 B4 B8 24.19(10) . . . . ?
B5 B2 B3 B1 -50.08(8) . . . . ?
B5 B2 B3 B4 0.59(9) . . . . ?
B5 B2 B3 B6 104.86(9) . . . . ?
B5 B2 B3 B7 59.71(9) . . . . ?
B5 B2 B6 B3 -83.38(9) . . . . ?
B5 B2 B6 B7 -38.62(10) . . . . ?
B5 B2 B6 B9 44.50(8) . . . . ?
B5 B2 B6 B10 21.06(12) . . . . ?
B5 B2 B9 B6 -128.27(9) . . . . ?
B5 B2 B9 B8 -44.85(8) . . . . ?
B5 B2 B9 B10 -104.64(10) . . . . ?
B5 B4 B7 B3 83.09(9) . . . . ?
B5 B4 B7 B6 38.12(10) . . . . ?
B5 B4 B7 B8 -44.58(8) . . . . ?
B5 B4 B7 B10 -21.52(12) . . . . ?
B5 B4 B8 B7 127.65(9) . . . . ?
B5 B4 B8 B9 45.09(8) . . . . ?
B5 B4 B8 B10 104.46(11) . . . . ?
B5 B8 B9 B2 45.20(8) . . . . ?
B5 B8 B9 B6 104.12(9) . . . . ?
B5 B8 B9 B10 154.36(10) . . . . ?
B5 B8 B10 B6 33.18(12) . . . . ?
B5 B8 B10 B7 89.77(10) . . . . ?
B5 B8 B10 B9 -24.04(10) . . . . ?
B5 B9 B10 B6 -90.24(10) . . . . ?
B5 B9 B10 B7 -33.52(12) . . . . ?
B5 B9 B10 B8 23.96(9) . . . . ?
B6 B2 B3 B1 -154.94(10) . . . . ?
B6 B2 B3 B4 -104.27(9) . . . . ?
B6 B2 B3 B7 -45.15(8) . . . . ?
B6 B2 B5 B1 109.66(10) . . . . ?
B6 B2 B5 B4 58.98(9) . . . . ?
B6 B2 B5 B8 -0.01(10) . . . . ?
B6 B2 B5 B9 -44.95(8) . . . . ?
B6 B2 B9 B5 128.27(9) . . . . ?
B6 B2 B9 B8 83.42(9) . . . . ?
B6 B2 B9 B10 23.63(9) . . . . ?
B6 B3 B4 B1 -109.71(10) . . . . ?
B6 B3 B4 B5 -59.33(9) . . . . ?
B6 B3 B4 B7 45.05(8) . . . . ?
B6 B3 B4 B8 -0.10(10) . . . . ?
B6 B3 B7 B4 -127.11(9) . . . . ?
B6 B3 B7 B8 -83.02(9) . . . . ?
B6 B3 B7 B10 -23.86(9) . . . . ?
B6 B7 B8 B4 -104.10(9) . . . . ?
B6 B7 B8 B5 -59.44(9) . . . . ?
B6 B7 B8 B9 -0.11(9) . . . . ?
B6 B7 B8 B10 50.27(8) . . . . ?
B6 B7 B10 B8 -114.28(10) . . . . ?
B6 B7 B10 B9 -57.30(8) . . . . ?
B6 B9 B10 B7 56.72(8) . . . . ?
B6 B9 B10 B8 114.21(9) . . . . ?
B7 B3 B4 B1 -154.76(10) . . . . ?
B7 B3 B4 B5 -104.39(9) . . . . ?
B7 B3 B4 B8 -45.15(8) . . . . ?
B7 B3 B6 B2 126.87(9) . . . . ?
B7 B3 B6 B9 82.96(9) . . . . ?
B7 B3 B6 B10 23.92(9) . . . . ?
B7 B4 B5 B1 -108.93(10) . . . . ?
B7 B4 B5 B2 -58.20(9) . . . . ?
B7 B4 B5 B8 45.23(8) . . . . ?
B7 B4 B5 B9 0.24(11) . . . . ?
B7 B4 B8 B5 -127.65(9) . . . . ?
B7 B4 B8 B9 -82.56(9) . . . . ?
B7 B4 B8 B10 -23.19(9) . . . . ?
B7 B6 B9 B2 103.27(9) . . . . ?
B7 B6 B9 B5 58.95(9) . . . . ?
B7 B6 B9 B8 -0.11(9) . . . . ?
B7 B6 B9 B10 -50.64(8) . . . . ?
B7 B6 B10 B8 57.22(9) . . . . ?
B7 B6 B10 B9 113.99(9) . . . . ?
B7 B8 B9 B2 -58.80(10) . . . . ?
B7 B8 B9 B5 -104.01(9) . . . . ?
B7 B8 B9 B6 0.11(9) . . . . ?
B7 B8 B9 B10 50.35(8) . . . . ?
B7 B8 B10 B6 -56.59(8) . . . . ?
B7 B8 B10 B9 -113.81(9) . . . . ?
B8 B4 B5 B1 -154.16(10) . . . . ?
B8 B4 B5 B2 -103.43(9) . . . . ?
B8 B4 B5 B9 -44.99(8) . . . . ?
B8 B4 B7 B3 127.68(9) . . . . ?
B8 B4 B7 B6 82.70(9) . . . . ?
B8 B4 B7 B10 23.07(9) . . . . ?
B8 B5 B9 B2 -126.93(9) . . . . ?
B8 B5 B9 B6 -83.07(9) . . . . ?
B8 B5 B9 B10 -23.44(9) . . . . ?
B8 B7 B10 B6 114.28(9) . . . . ?
B8 B7 B10 B9 56.98(9) . . . . ?
B8 B9 B10 B6 -114.21(9) . . . . ?
B8 B9 B10 B7 -57.49(9) . . . . ?
B9 B2 B3 B1 -109.75(10) . . . . ?
B9 B2 B3 B4 -59.09(9) . . . . ?
B9 B2 B3 B6 45.18(8) . . . . ?
B9 B2 B3 B7 0.03(11) . . . . ?
B9 B2 B5 B1 154.61(10) . . . . ?
B9 B2 B5 B4 103.93(9) . . . . ?
B9 B2 B5 B8 44.94(8) . . . . ?
B9 B2 B6 B3 -127.89(9) . . . . ?
B9 B2 B6 B7 -83.12(9) . . . . ?
B9 B2 B6 B10 -23.44(9) . . . . ?
B9 B5 B8 B4 126.95(9) . . . . ?
B9 B5 B8 B7 82.65(9) . . . . ?
B9 B5 B8 B10 23.30(9) . . . . ?
B9 B6 B7 B3 -103.69(9) . . . . ?
B9 B6 B7 B4 -58.44(9) . . . . ?
B9 B6 B7 B8 0.11(9) . . . . ?
B9 B6 B7 B10 50.08(8) . . . . ?
B9 B6 B10 B7 -113.99(9) . . . . ?
B9 B6 B10 B8 -56.77(9) . . . . ?
B9 B8 B10 B6 57.22(9) . . . . ?
B9 B8 B10 B7 113.81(9) . . . . ?
B10 B6 B7 B3 -153.77(10) . . . . ?
B10 B6 B7 B4 -108.52(10) . . . . ?
B10 B6 B7 B8 -49.97(8) . . . . ?
B10 B6 B9 B2 153.90(10) . . . . ?
B10 B6 B9 B5 109.58(10) . . . . ?
B10 B6 B9 B8 50.52(8) . . . . ?
B10 B7 B8 B4 -154.37(10) . . . . ?
B10 B7 B8 B5 -109.71(10) . . . . ?
B10 B7 B8 B9 -50.38(8) . . . . ?
B10 B8 B9 B2 -109.16(10) . . . . ?
B10 B8 B9 B5 -154.36(10) . . . . ?
B10 B8 B9 B6 -50.24(8) . . . . ?
P1A C1A C2A C3A -83.05(13) . . . . ?
P1A C1A C2A C7A 94.52(12) . . . . ?
P1A C8A C9A C10A 174.05(10) . . . . ?
P1A C8A C13A C12A -174.19(10) . . . . ?
P1A C14A C15A C16A 167.32(10) . . . . ?
P1A C14A C19A C18A -167.47(10) . . . . ?
P1A C20A C21A C22A -176.55(10) . . . . ?
P1A C20A C25A C24A 177.22(10) . . . . ?
C1A P1A C8A C9A 45.49(12) . . . . ?
C1A P1A C8A C13A -139.55(10) . . . . ?
C1A P1A C14A C15A 46.38(11) . . . . ?
C1A P1A C14A C19A -145.06(10) . . . . ?
C1A P1A C20A C21A 69.88(11) . . . . ?
C1A P1A C20A C25A -106.96(10) . . . . ?
C1A C2A C3A C4A 176.36(11) . . . . ?
C1A C2A C7A C6A -176.53(11) . . . . ?
C2A C3A C4A C5A 0.2(2) . . . . ?
C3A C2A C7A C6A 1.09(19) . . . . ?
C3A C4A C5A C6A 1.1(2) . . . . ?
C4A C5A C6A C7A -1.2(2) . . . . ?
C5A C6A C7A C2A 0.1(2) . . . . ?
C7A C2A C3A C4A -1.24(18) . . . . ?
C8A P1A C1A C2A -174.30(8) . . . . ?
C8A P1A C14A C15A -73.87(11) . . . . ?
C8A P1A C14A C19A 94.69(10) . . . . ?
C8A P1A C20A C21A -169.24(9) . . . . ?
C8A P1A C20A C25A 13.92(12) . . . . ?
C8A C9A C10A C11A 0.0(2) . . . . ?
C9A C8A C13A C12A 0.77(19) . . . . ?
C9A C10A C11A C12A 1.0(2) . . . . ?
C10A C11A C12A C13A -1.1(2) . . . . ?
C11A C12A C13A C8A 0.2(2) . . . . ?
C13A C8A C9A C10A -0.88(19) . . . . ?
C14A P1A C1A C2A 68.01(10) . . . . ?
C14A P1A C8A C9A 166.24(10) . . . . ?
C14A P1A C8A C13A -18.80(11) . . . . ?
C14A P1A C20A C21A -52.78(11) . . . . ?
C14A P1A C20A C25A 130.38(10) . . . . ?
C14A C15A C16A C17A -0.03(19) . . . . ?
C15A C14A C19A C18A 1.00(18) . . . . ?
C15A C16A C17A C18A 1.52(19) . . . . ?
C16A C17A C18A C19A -1.7(2) . . . . ?
C17A C18A C19A C14A 0.48(19) . . . . ?
C19A C14A C15A C16A -1.22(18) . . . . ?
C20A P1A C1A C2A -54.20(10) . . . . ?
C20A P1A C8A C9A -74.61(11) . . . . ?
C20A P1A C8A C13A 100.35(11) . . . . ?
C20A P1A C14A C15A 167.83(9) . . . . ?
C20A P1A C14A C19A -23.61(12) . . . . ?
C20A C21A C22A C23A -0.7(2) . . . . ?
C21A C20A C25A C24A 0.39(18) . . . . ?
C21A C22A C23A C24A 0.5(2) . . . . ?
C22A C23A C24A C25A 0.3(2) . . . . ?
C23A C24A C25A C20A -0.7(2) . . . . ?
C25A C20A C21A C22A 0.31(18) . . . . ?

_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_phch2pph3_3a
_database_code_depnum_ccdc_archive 'CCDC 1563799'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_audit_creation_date             2017-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 P, C3 H18 B10 N3, C2 H3 N'
_chemical_formula_sum            'C30 H43 B10 N4 P'
_chemical_formula_weight         598.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'B10 P N3 C30'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.90674(10)
_cell_length_b                   15.16308(10)
_cell_length_c                   15.28286(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.0434(8)
_cell_angle_gamma                90
_cell_volume                     3319.87(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27400
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2320
_cell_measurement_theta_min      2.8890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56591
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.475
_diffrn_reflns_theta_min         3.667
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -33.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   38.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega  -88.00  -36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  178.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega -115.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -57.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
  4 omega  -72.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -38.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega   92.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354 -178.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
  6 omega   75.00  120.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
  7 omega  113.00  145.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega   89.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   77.00  103.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   80.00  106.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   87.00  119.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
 12 omega   64.00   96.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 13 omega   53.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
 14 omega   49.00   79.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
 16 omega   92.00  137.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
 17 omega  153.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega  134.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
 19 omega  104.00  144.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -90.0000 40

#__ type_ start__ end____ width___ exp.time_
 20 omega  102.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   93.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 22 omega  137.00  174.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  -60.0000 37

#__ type_ start__ end____ width___ exp.time_
 23 omega   59.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 24 omega   64.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   58.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   78.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 27 omega   78.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
 28 omega   95.00  120.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 29 omega   62.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   42.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
 31 omega   36.00   61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 32 omega   31.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 33 omega   40.00   76.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
 34 omega   51.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
 35 omega   65.00  106.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
 36 omega   42.00   67.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 37 omega -104.00  -75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -38.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
 38 omega  -48.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   38.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
 39 omega   90.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  178.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 40 omega   11.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  -99.0000  -60.0000 54

#__ type_ start__ end____ width___ exp.time_
 41 omega   86.00  131.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
 42 omega   48.00   81.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
 43 omega  109.00  135.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  158.0000 -169.3835 26

#__ type_ start__ end____ width___ exp.time_
 44 omega   39.00   64.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 45 omega   76.00  102.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 46 omega   92.00  118.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 47 omega  130.00  156.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 48 omega   57.00   95.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 49 omega  120.00  145.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 50 omega   85.00  123.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
 51 omega  131.00  162.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
 52 omega   34.00   61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 53 omega   52.00   97.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
 54 omega   95.00  121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 55 omega  151.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 56 omega   82.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 57 omega   67.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
 58 omega   50.00   76.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 59 omega  138.00  175.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
 60 omega   86.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 61 omega   45.00   71.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 62 omega   84.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 63 omega   67.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000   60.0000 42

#__ type_ start__ end____ width___ exp.time_
 64 omega  141.00  166.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 65 omega   71.00   97.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 66 omega   57.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 67 omega   43.00   68.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 68 omega  153.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 69 omega  114.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
 70 omega   60.00   86.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -26.7099 26

#__ type_ start__ end____ width___ exp.time_
 71 omega   61.00   87.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 72 omega   63.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 73 omega   86.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 74 omega   88.00  121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 75 omega  123.00  150.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 76 omega   99.00  124.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -129.0000   61.0000 25

#__ type_ start__ end____ width___ exp.time_
 77 omega  107.00  133.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 78 omega   82.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 79 omega   45.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -32.0000  172.4771 43

#__ type_ start__ end____ width___ exp.time_
 80 omega   41.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000   56.4099 49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0439255000
_diffrn_orient_matrix_UB_12      -0.0133036000
_diffrn_orient_matrix_UB_13      0.1028733000
_diffrn_orient_matrix_UB_21      0.0010863000
_diffrn_orient_matrix_UB_22      0.1005916000
_diffrn_orient_matrix_UB_23      0.0143103000
_diffrn_orient_matrix_UB_31      -0.0981992000
_diffrn_orient_matrix_UB_32      -0.0048418000
_diffrn_orient_matrix_UB_33      0.0144247000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6332
_reflns_number_total             6588
_reflns_odcompleteness_completeness 94.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6588
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+2.8227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1275
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups, All
  N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1S-C2S \\sim C4S-C3S
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C1S) = Uanis(N1S)
Uanis(C3S) = Uanis(N2S) = Uanis(C4S)
Uanis(P1B) = Uanis(P1A)
Uanis(C20B) = Uanis(C21A)
Uanis(C24B) = Uanis(C25A)
Uanis(C25B) = Uanis(C26A)
Uanis(C23A) = Uanis(C22B)
Uanis(C22A) = Uanis(C21B)
Uanis(C23B) = Uanis(C24A)
Uanis(C13B) = Uanis(C10A)
Uanis(C9B) = Uanis(C14A)
Uanis(C10B) = Uanis(C13A)
Uanis(C11B) = Uanis(C12A)
Uanis(C12B) = Uanis(C11A)
Uanis(C19B) = Uanis(C4A)
Uanis(C16B) = Uanis(C7A)
Uanis(C17A) = Uanis(C6B)
Uanis(C5B) = Uanis(C18A)
Uanis(C7B) = Uanis(C16A)
Uanis(C4B) = Uanis(C19A)
Uanis(C3B) = Uanis(C20A)
Uanis(C8B) = Uanis(C9A)
4. Others
 Sof(P1B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=
 Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C11B)=
 Sof(H11D)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=Sof(C8B)=Sof(C9B)=Sof(H9B)=
 Sof(C10B)=Sof(H10B)=Sof(C19B)=Sof(H19B)=Sof(C18B)=Sof(H18B)=Sof(C17B)=
 Sof(H17B)=Sof(C16B)=Sof(H16B)=Sof(C15B)=Sof(H15B)=Sof(C14B)=Sof(C25B)=
 Sof(H25B)=Sof(C20B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=
 Sof(H23B)=Sof(C24B)=Sof(H24C)=1-FVAR(1)
 Sof(P1A)=Sof(C11A)=Sof(H8)=Sof(C7A)=Sof(H28)=Sof(C15A)=Sof(C19A)=Sof(H38)=
 Sof(C9A)=Sof(C13A)=Sof(H20)=Sof(C17A)=Sof(H29)=Sof(C25A)=Sof(H37)=Sof(C21A)=
 Sof(C8A)=Sof(H35)=Sof(C10A)=Sof(H12)=Sof(C12A)=Sof(H15)=Sof(C14A)=Sof(H13)=
 Sof(C16A)=Sof(H31)=Sof(C18A)=Sof(H36)=Sof(C20A)=Sof(H42)=Sof(C22A)=Sof(H10)=
 Sof(C23A)=Sof(H26)=Sof(C24A)=Sof(H33)=Sof(C26A)=Sof(H23)=Sof(C2A)=Sof(H24A)=
 Sof(H24B)=Sof(C3A)=Sof(C4A)=Sof(H9)=Sof(C5A)=Sof(H34)=Sof(C6A)=Sof(H39)=FVAR(1)
 Sof(N2S)=Sof(C3S)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=1-FVAR(2)
 Sof(C1S)=Sof(C2S)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(N1S)=FVAR(2)
5.a Rotating group:
 N3(H3A,H3C)
5.b Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C2(H2A,H2B), C2A(H24A,H24B)
5.c Aromatic/amide H refined with riding coordinates:
 C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7B), C11B(H11D), C12B(H12B),
 C13B(H13B), C9B(H9B), C10B(H10B), C19B(H19B), C18B(H18B), C17B(H17B),
 C16B(H16B), C15B(H15B), C25B(H25B), C21B(H21B), C22B(H22B), C23B(H23B),
 C24B(H24C), N1(H1), N2(H2), C11A(H8), C7A(H28), C19A(H38), C13A(H20),
 C17A(H29), C25A(H37), C8A(H35), C10A(H12), C12A(H15), C14A(H13), C16A(H31),
 C18A(H36), C20A(H42), C22A(H10), C23A(H26), C24A(H33), C26A(H23), C4A(H9),
 C5A(H34), C6A(H39)
5.d Fitted hexagon refined as free rotating group:
 C11B(C12B,C13B,C8B,C9B,C10B), C19B(C18B,C17B,C16B,C15B,C14B), C25B(C20B,C21B,
 C22B,C23B,C24B)
5.e Idealised Me refined as rotating group:
 C3(H3D,H3E,H3F), C4S(H4SA,H4SB,H4SC), C2S(H11A,H11B,H11C)
5.f Boron cage BH refined with riding coordinates:
 B1(H1A), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8A), B9(H9A), B10(H10A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
P1A P 0.82318(3) 0.69215(3) 0.13438(3) 0.01323(13) Uani 0.7638(9) 1 d . . P A 1
P1B P 0.77430(11) 0.65139(11) 0.11053(11) 0.01323(13) Uani 0.2362(9) 1 d . . P
A 2
C1B C 0.8925(4) 0.6416(4) 0.1018(5) 0.0164(13) Uani 0.2362(9) 1 d . . P A 2
H1BA H 0.9195 0.5866 0.1330 0.020 Uiso 0.2362(9) 1 calc R . P A 2
H1BB H 0.8894 0.6347 0.0366 0.020 Uiso 0.2362(9) 1 calc R . P A 2
C2B C 0.9606(5) 0.7175(6) 0.1405(5) 0.0169(15) Uani 0.2362(9) 1 d . . P A 2
C3B C 0.9923(6) 0.7283(7) 0.2344(6) 0.0314(6) Uani 0.2362(9) 1 d . . P A 2
H3B H 0.9724 0.6910 0.2754 0.038 Uiso 0.2362(9) 1 calc R . P A 2
C4B C 1.0518(15) 0.7938(12) 0.2631(18) 0.0422(10) Uani 0.2362(9) 1 d . . P A 2
H4B H 1.0713 0.8043 0.3269 0.051 Uiso 0.2362(9) 1 calc R . P A 2
C5B C 1.0872(15) 0.8466(16) 0.211(2) 0.0424(14) Uani 0.2362(9) 1 d . . P A 2
H5B H 1.1316 0.8907 0.2377 0.051 Uiso 0.2362(9) 1 calc R . P A 2
C6B C 1.0600(12) 0.8369(10) 0.1224(12) 0.0335(8) Uani 0.2362(9) 1 d . . P A 2
H6B H 1.0847 0.8734 0.0842 0.040 Uiso 0.2362(9) 1 calc R . P A 2
C7B C 0.9943(10) 0.7722(14) 0.0852(14) 0.0245(7) Uani 0.2362(9) 1 d . . P A 2
H7B H 0.9726 0.7657 0.0209 0.029 Uiso 0.2362(9) 1 calc R . P A 2
C11B C 0.791(2) 0.665(2) 0.4130(10) 0.0269(10) Uani 0.2362(9) 1 d . . P A 2
H11D H 0.7953 0.6676 0.4762 0.032 Uiso 0.2362(9) 1 calc R . P A 2
C12B C 0.8327(17) 0.5961(16) 0.3790(9) 0.0232(6) Uani 0.2362(9) 1 d G . P A 2
H12B H 0.8662 0.5519 0.4189 0.028 Uiso 0.2362(9) 1 calc R . P A 2
C13B C 0.8257(10) 0.5920(8) 0.2864(10) 0.0199(7) Uani 0.2362(9) 1 d G . P A 2
H13B H 0.8545 0.5450 0.2632 0.024 Uiso 0.2362(9) 1 calc R . P A 2
C8B C 0.7766(8) 0.6566(7) 0.2280(8) 0.0181(6) Uani 0.2362(9) 1 d G . P A 2
C9B C 0.7344(14) 0.7253(11) 0.2620(14) 0.0239(7) Uani 0.2362(9) 1 d G . P A 2
H9B H 0.7008 0.7694 0.2221 0.029 Uiso 0.2362(9) 1 calc R . P A 2
C10B C 0.741(2) 0.7294(19) 0.3545(16) 0.0275(9) Uani 0.2362(9) 1 d G . P A 2
H10B H 0.7126 0.7764 0.3778 0.033 Uiso 0.2362(9) 1 calc R . P A 2
C19B C 0.7043(7) 0.5392(7) -0.0349(4) 0.0230(4) Uani 0.2362(9) 1 d . . P A 2
H19B H 0.7343 0.5772 -0.0674 0.028 Uiso 0.2362(9) 1 calc R . P A 2
C18B C 0.6509(7) 0.4689(7) -0.0792(5) 0.022(3) Uani 0.2362(9) 1 d G . P A 2
H18B H 0.6443 0.4589 -0.1421 0.026 Uiso 0.2362(9) 1 calc R . P A 2
C17B C 0.6069(7) 0.4132(6) -0.0317(8) 0.023(3) Uani 0.2362(9) 1 d G . P A 2
H17B H 0.5704 0.3652 -0.0620 0.027 Uiso 0.2362(9) 1 calc R . P A 2
C16B C 0.6165(8) 0.4279(5) 0.0602(8) 0.0266(5) Uani 0.2362(9) 1 d G . P A 2
H16B H 0.5865 0.3898 0.0927 0.032 Uiso 0.2362(9) 1 calc R . P A 2
C15B C 0.6700(6) 0.4982(5) 0.1046(4) 0.0218(18) Uani 0.2362(9) 1 d G . P A 2
H15B H 0.6765 0.5082 0.1674 0.026 Uiso 0.2362(9) 1 calc R . P A 2
C14B C 0.7139(5) 0.5538(4) 0.0570(4) 0.0126(14) Uani 0.2362(9) 1 d G . P A 2
C25B C 0.6144(7) 0.7383(5) 0.0240(6) 0.0212(6) Uani 0.2362(9) 1 d . . P A 2
H25B H 0.5841 0.6850 0.0319 0.025 Uiso 0.2362(9) 1 calc R . P A 2
C20B C 0.7109(6) 0.7451(6) 0.0560(8) 0.0141(6) Uani 0.2362(9) 1 d G . P A 2
C21B C 0.7552(5) 0.8231(8) 0.0444(8) 0.0189(6) Uani 0.2362(9) 1 d G . P A 2
H21B H 0.8212 0.8277 0.0662 0.023 Uiso 0.2362(9) 1 calc R . P A 2
C22B C 0.7029(7) 0.8944(6) 0.0007(6) 0.0211(6) Uani 0.2362(9) 1 d G . P A 2
H22B H 0.7332 0.9477 -0.0072 0.025 Uiso 0.2362(9) 1 calc R . P A 2
C23B C 0.6064(7) 0.8876(5) -0.0313(6) 0.0239(6) Uani 0.2362(9) 1 d G . P A 2
H23B H 0.5707 0.9363 -0.0611 0.029 Uiso 0.2362(9) 1 calc R . P A 2
C24B C 0.5621(5) 0.8096(6) -0.0197(6) 0.0259(6) Uani 0.2362(9) 1 d G . P A 2
H24C H 0.4961 0.8049 -0.0416 0.031 Uiso 0.2362(9) 1 calc R . P A 2
N1 N 0.70423(9) 1.26152(8) -0.18117(9) 0.0158(3) Uani 1 1 d . . . . .
H1 H 0.7104 1.2556 -0.1225 0.019 Uiso 1 1 calc R . . . .
N2 N 0.81600(10) 1.36851(9) -0.13429(9) 0.0186(3) Uani 1 1 d . . . . .
H2 H 0.8495 1.4115 -0.1478 0.022 Uiso 1 1 calc R . . . .
N3 N 0.82678(10) 1.34521(10) -0.04259(9) 0.0216(3) Uani 1 1 d . . . . .
H3A H 0.8849 1.3351 -0.0158 0.026 Uiso 1 1 d GR . . . .
H3C H 0.8075 1.3877 -0.0148 0.026 Uiso 1 1 d GR . . . .
C1 C 0.75492(11) 1.32514(10) -0.20035(11) 0.0154(3) Uani 1 1 d . . . . .
C2 C 0.74667(11) 1.35492(11) -0.29555(11) 0.0187(3) Uani 1 1 d . . . . .
H2A H 0.7506 1.3031 -0.3337 0.022 Uiso 1 1 calc R . . . .
H2B H 0.7994 1.3947 -0.2955 0.022 Uiso 1 1 calc R . . . .
C3 C 0.65453(12) 1.40320(11) -0.33668(12) 0.0239(4) Uani 1 1 d . . . . .
H3D H 0.6523 1.4237 -0.3981 0.036 Uiso 1 1 calc GR . . . .
H3E H 0.6499 1.4539 -0.2984 0.036 Uiso 1 1 calc GR . . . .
H3F H 0.6023 1.3629 -0.3399 0.036 Uiso 1 1 calc GR . . . .
B1 B 0.62696(12) 1.16890(12) -0.34980(12) 0.0169(3) Uani 1 1 d . . . . .
H1A H 0.6647 1.1962 -0.3978 0.020 Uiso 1 1 calc R . . . .
B2 B 0.63655(12) 1.19550(11) -0.24014(12) 0.0140(3) Uani 1 1 d . . . . .
B3 B 0.52480(12) 1.20137(12) -0.32986(13) 0.0191(4) Uani 1 1 d . . . . .
H3 H 0.4863 1.2584 -0.3696 0.023 Uiso 1 1 calc R . . . .
B4 B 0.54373(12) 1.08907(12) -0.36494(12) 0.0178(4) Uani 1 1 d . . . . .
H4 H 0.5203 1.0564 -0.4332 0.021 Uiso 1 1 calc R . . . .
B5 B 0.65414(12) 1.08249(12) -0.27649(12) 0.0168(3) Uani 1 1 d . . . . .
H5 H 0.7193 1.0445 -0.2736 0.020 Uiso 1 1 calc R . . . .
B6 B 0.52608(14) 1.18542(12) -0.21197(14) 0.0222(4) Uani 1 1 d . . . . .
H6 H 0.5018 1.2396 -0.1742 0.027 Uiso 1 1 calc R . . . .
B7 B 0.46116(13) 1.10944(12) -0.29947(14) 0.0217(4) Uani 1 1 d . . . . .
H7 H 0.3844 1.1023 -0.3322 0.026 Uiso 1 1 calc R . . . .
B8 B 0.55198(12) 1.02593(11) -0.26161(12) 0.0174(3) Uani 1 1 d . . . . .
H8A H 0.5481 0.9522 -0.2638 0.021 Uiso 1 1 calc R . . . .
B9 B 0.61806(14) 1.10068(12) -0.17419(13) 0.0213(4) Uani 1 1 d . . . . .
H9A H 0.6678 1.0869 -0.1059 0.026 Uiso 1 1 calc R . . . .
B10 B 0.50299(15) 1.07952(13) -0.18834(15) 0.0262(4) Uani 1 1 d . . . . .
H10A H 0.4661 1.0533 -0.1392 0.031 Uiso 1 1 calc R . . . .
N2S N 0.5900(5) 0.5433(6) 0.4300(6) 0.0663(15) Uani 0.451(6) 1 d . . P B 2
C1S C 0.5811(5) 0.5332(4) 0.3629(4) 0.0491(10) Uani 0.549(6) 1 d D . P B 1
C3S C 0.5917(7) 0.5105(7) 0.3531(5) 0.0663(15) Uani 0.451(6) 1 d D . P B 2
C4S C 0.6010(5) 0.4734(5) 0.2756(5) 0.0663(15) Uani 0.451(6) 1 d D . P B 2
H4SA H 0.5989 0.5195 0.2302 0.099 Uiso 0.451(6) 1 calc GR . P B 2
H4SB H 0.5499 0.4316 0.2521 0.099 Uiso 0.451(6) 1 calc GR . P B 2
H4SC H 0.6608 0.4423 0.2885 0.099 Uiso 0.451(6) 1 calc GR . P B 2
C11A C 0.8333(5) 0.6007(5) 0.3858(3) 0.0232(6) Uani 0.7638(9) 1 d . . P A 1
H8 H 0.8636 0.5546 0.4251 0.028 Uiso 0.7638(9) 1 calc R . P A 1
C7A C 0.6291(3) 0.4352(2) 0.0626(3) 0.0266(5) Uani 0.7638(9) 1 d . . P A 1
H28 H 0.6028 0.4005 0.1012 0.032 Uiso 0.7638(9) 1 calc R . P A 1
C15A C 0.93244(18) 0.74919(17) 0.15532(18) 0.0188(5) Uani 0.7638(9) 1 d . . P A
1
C19A C 1.0658(3) 0.8174(3) 0.2608(4) 0.0422(10) Uani 0.7638(9) 1 d . . P A 1
H38 H 1.0998 0.8313 0.3215 0.051 Uiso 0.7638(9) 1 calc R . P A 1
C9A C 0.79813(19) 0.67523(19) 0.2415(2) 0.0181(6) Uani 0.7638(9) 1 d . . P A 1
C13A C 0.7314(6) 0.7271(6) 0.3582(5) 0.0275(9) Uani 0.7638(9) 1 d . . P A 1
H20 H 0.6925 0.7670 0.3788 0.033 Uiso 0.7638(9) 1 calc R . P A 1
C17A C 1.0522(3) 0.8159(2) 0.0986(3) 0.0335(8) Uani 0.7638(9) 1 d . . P A 1
H29 H 1.0764 0.8318 0.0494 0.040 Uiso 0.7638(9) 1 calc R . P A 1
C25A C 0.56691(18) 0.78036(18) -0.00520(19) 0.0259(6) Uani 0.7638(9) 1 d . . P
A 1
H37 H 0.5043 0.7604 -0.0172 0.031 Uiso 0.7638(9) 1 calc R . P A 1
C21A C 0.73145(16) 0.75823(18) 0.0630(2) 0.0141(6) Uani 0.7638(9) 1 d . . P A 1
C2S C 0.5764(3) 0.5546(3) 0.2755(3) 0.0430(12) Uani 0.549(6) 1 d D . P B 1
H11A H 0.5439 0.5078 0.2348 0.065 Uiso 0.549(6) 1 calc GR . P B 1
H11B H 0.6397 0.5615 0.2692 0.065 Uiso 0.549(6) 1 calc GR . P B 1
H11C H 0.5422 0.6102 0.2595 0.065 Uiso 0.549(6) 1 calc GR . P B 1
C8A C 0.7091(2) 0.48493(18) 0.1001(2) 0.0205(6) Uani 0.7638(9) 1 d . . P A 1
H35 H 0.7374 0.4841 0.1640 0.025 Uiso 0.7638(9) 1 calc R . P A 1
C10A C 0.8442(2) 0.6073(2) 0.2990(3) 0.0199(7) Uani 0.7638(9) 1 d . . P A 1
H12 H 0.8824 0.5665 0.2786 0.024 Uiso 0.7638(9) 1 calc R . P A 1
C12A C 0.7782(6) 0.6613(6) 0.4154(3) 0.0269(10) Uani 0.7638(9) 1 d . . P A 1
H15 H 0.7726 0.6575 0.4757 0.032 Uiso 0.7638(9) 1 calc R . P A 1
C14A C 0.7410(4) 0.7349(3) 0.2709(4) 0.0239(7) Uani 0.7638(9) 1 d . . P A 1
H13 H 0.7092 0.7803 0.2315 0.029 Uiso 0.7638(9) 1 calc R . P A 1
C16A C 0.96886(18) 0.7686(3) 0.0821(3) 0.0245(7) Uani 0.7638(9) 1 d . . P A 1
H31 H 0.9373 0.7498 0.0222 0.029 Uiso 0.7638(9) 1 calc R . P A 1
C18A C 1.1006(3) 0.8402(4) 0.1885(5) 0.0424(14) Uani 0.7638(9) 1 d . . P A 1
H36 H 1.1574 0.8724 0.1996 0.051 Uiso 0.7638(9) 1 calc R . P A 1
C20A C 0.98084(19) 0.77405(19) 0.24342(18) 0.0314(6) Uani 0.7638(9) 1 d . . P A
1
H42 H 0.9552 0.7611 0.2924 0.038 Uiso 0.7638(9) 1 calc R . P A 1
C22A C 0.7499(2) 0.8405(2) 0.0306(2) 0.0189(6) Uani 0.7638(9) 1 d . . P A 1
H10 H 0.8122 0.8616 0.0437 0.023 Uiso 0.7638(9) 1 calc R . P A 1
C23A C 0.67661(19) 0.89159(19) -0.02098(18) 0.0211(6) Uani 0.7638(9) 1 d . . P
A 1
H26 H 0.6892 0.9470 -0.0440 0.025 Uiso 0.7638(9) 1 calc R . P A 1
C24A C 0.58581(19) 0.86196(18) -0.03872(19) 0.0239(6) Uani 0.7638(9) 1 d . . P
A 1
H33 H 0.5360 0.8971 -0.0738 0.029 Uiso 0.7638(9) 1 calc R . P A 1
C26A C 0.63964(16) 0.72833(18) 0.04574(18) 0.0212(6) Uani 0.7638(9) 1 d . . P A
1
H23 H 0.6269 0.6728 0.0686 0.025 Uiso 0.7638(9) 1 calc R . P A 1
C2A C 0.83642(14) 0.58763(13) 0.08110(14) 0.0151(4) Uani 0.7638(9) 1 d . . P A
1
H24A H 0.8649 0.5992 0.0309 0.018 Uiso 0.7638(9) 1 calc R . P A 1
H24B H 0.8806 0.5505 0.1265 0.018 Uiso 0.7638(9) 1 calc R . P A 1
C3A C 0.74765(18) 0.53600(16) 0.04344(17) 0.0162(5) Uani 0.7638(9) 1 d . . P A
1
C4A C 0.7045(2) 0.5374(2) -0.04957(18) 0.0230(4) Uani 0.7638(9) 1 d . . P A 1
H9 H 0.7294 0.5730 -0.0884 0.028 Uiso 0.7638(9) 1 calc R . P A 1
N1S N 0.5811(4) 0.5130(3) 0.4412(4) 0.0491(10) Uani 0.549(6) 1 d . . P B 1
C5A C 0.6249(3) 0.4868(3) -0.0863(3) 0.0303(10) Uani 0.7638(9) 1 d . . P A 1
H34 H 0.5962 0.4873 -0.1501 0.036 Uiso 0.7638(9) 1 calc R . P A 1
C6A C 0.5879(3) 0.4359(3) -0.0298(3) 0.0304(10) Uani 0.7638(9) 1 d . . P A 1
H39 H 0.5337 0.4013 -0.0549 0.036 Uiso 0.7638(9) 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1A C15A 1.793(2) . ?
P1A C9A 1.795(3) . ?
P1A C21A 1.800(3) . ?
P1A C2A 1.817(2) . ?
P1B C1B 1.809(7) . ?
P1B C8B 1.788(12) . ?
P1B C14B 1.806(6) . ?
P1B C20B 1.780(8) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.541(10) . ?
C2B C3B 1.391(12) . ?
C2B C7B 1.37(2) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.323(18) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.34(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.31(3) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.39(2) . ?
C7B H7B 0.9500 . ?
C11B H11D 0.9500 . ?
C11B C12B 1.3900 . ?
C11B C10B 1.3900 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.3900 . ?
C13B H13B 0.9500 . ?
C13B C8B 1.3900 . ?
C8B C9B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.3900 . ?
C10B H10B 0.9500 . ?
C19B H19B 0.9500 . ?
C19B C18B 1.3900 . ?
C19B C14B 1.3900 . ?
C18B H18B 0.9500 . ?
C18B C17B 1.3900 . ?
C17B H17B 0.9500 . ?
C17B C16B 1.3900 . ?
C16B H16B 0.9500 . ?
C16B C15B 1.3900 . ?
C15B H15B 0.9500 . ?
C15B C14B 1.3900 . ?
C25B H25B 0.9500 . ?
C25B C20B 1.3900 . ?
C25B C24B 1.3900 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.3900 . ?
C24B H24C 0.9500 . ?
N1 H1 0.8800 . ?
N1 C1 1.308(2) . ?
N1 B2 1.526(2) . ?
N2 H2 0.8800 . ?
N2 N3 1.4107(19) . ?
N2 C1 1.331(2) . ?
N3 H3A 0.8640 . ?
N3 H3C 0.8636 . ?
C1 C2 1.496(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.530(2) . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C3 H3F 0.9800 . ?
B1 H1A 1.1200 . ?
B1 B2 1.691(2) . ?
B1 B3 1.706(3) . ?
B1 B4 1.703(2) . ?
B1 B5 1.699(3) . ?
B2 B3 1.844(2) . ?
B2 B5 1.842(2) . ?
B2 B6 1.820(3) . ?
B2 B9 1.820(2) . ?
B3 H3 1.1200 . ?
B3 B4 1.831(3) . ?
B3 B6 1.813(3) . ?
B3 B7 1.817(3) . ?
B4 H4 1.1200 . ?
B4 B5 1.821(2) . ?
B4 B7 1.814(3) . ?
B4 B8 1.822(3) . ?
B5 H5 1.1200 . ?
B5 B8 1.816(3) . ?
B5 B9 1.810(3) . ?
B6 H6 1.1200 . ?
B6 B7 1.827(3) . ?
B6 B9 1.851(3) . ?
B6 B10 1.702(3) . ?
B7 H7 1.1200 . ?
B7 B8 1.827(3) . ?
B7 B10 1.701(3) . ?
B8 H8A 1.1200 . ?
B8 B9 1.820(3) . ?
B8 B10 1.703(3) . ?
B9 H9A 1.1200 . ?
B9 B10 1.699(3) . ?
B10 H10A 1.1200 . ?
N2S C3S 1.283(12) . ?
C1S C2S 1.357(6) . ?
C1S N1S 1.235(8) . ?
C3S C4S 1.352(6) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C11A H8 0.9500 . ?
C11A C10A 1.383(3) . ?
C11A C12A 1.390(3) . ?
C7A H28 0.9500 . ?
C7A C8A 1.394(4) . ?
C7A C6A 1.376(4) . ?
C15A C16A 1.403(5) . ?
C15A C20A 1.392(4) . ?
C19A H38 0.9500 . ?
C19A C18A 1.387(8) . ?
C19A C20A 1.386(4) . ?
C9A C10A 1.404(3) . ?
C9A C14A 1.399(3) . ?
C13A H20 0.9500 . ?
C13A C12A 1.381(3) . ?
C13A C14A 1.386(3) . ?
C17A H29 0.9500 . ?
C17A C16A 1.397(4) . ?
C17A C18A 1.413(8) . ?
C25A H37 0.9500 . ?
C25A C24A 1.397(4) . ?
C25A C26A 1.392(3) . ?
C21A C22A 1.398(3) . ?
C21A C26A 1.396(3) . ?
C2S H11A 0.9800 . ?
C2S H11B 0.9800 . ?
C2S H11C 0.9800 . ?
C8A H35 0.9500 . ?
C8A C3A 1.398(4) . ?
C10A H12 0.9500 . ?
C12A H15 0.9500 . ?
C14A H13 0.9500 . ?
C16A H31 0.9500 . ?
C18A H36 0.9500 . ?
C20A H42 0.9500 . ?
C22A H10 0.9500 . ?
C22A C23A 1.392(3) . ?
C23A H26 0.9500 . ?
C23A C24A 1.380(4) . ?
C24A H33 0.9500 . ?
C26A H23 0.9500 . ?
C2A H24A 0.9900 . ?
C2A H24B 0.9900 . ?
C2A C3A 1.508(3) . ?
C3A C4A 1.389(4) . ?
C4A H9 0.9500 . ?
C4A C5A 1.393(4) . ?
C5A H34 0.9500 . ?
C5A C6A 1.383(5) . ?
C6A H39 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15A P1A C9A 108.29(12) . . ?
C15A P1A C21A 109.89(11) . . ?
C15A P1A C2A 107.15(12) . . ?
C9A P1A C21A 108.50(15) . . ?
C9A P1A C2A 111.08(11) . . ?
C21A P1A C2A 111.87(12) . . ?
C8B P1B C1B 109.2(4) . . ?
C8B P1B C14B 111.1(4) . . ?
C14B P1B C1B 105.8(3) . . ?
C20B P1B C1B 115.6(4) . . ?
C20B P1B C8B 107.2(6) . . ?
C20B P1B C14B 107.9(4) . . ?
P1B C1B H1BA 107.9 . . ?
P1B C1B H1BB 107.9 . . ?
H1BA C1B H1BB 107.2 . . ?
C2B C1B P1B 117.5(5) . . ?
C2B C1B H1BA 107.9 . . ?
C2B C1B H1BB 107.9 . . ?
C3B C2B C1B 118.9(7) . . ?
C7B C2B C1B 121.9(10) . . ?
C7B C2B C3B 119.1(10) . . ?
C2B C3B H3B 122.1 . . ?
C4B C3B C2B 115.8(14) . . ?
C4B C3B H3B 122.1 . . ?
C3B C4B H4B 116.9 . . ?
C3B C4B C5B 126(2) . . ?
C5B C4B H4B 116.9 . . ?
C4B C5B H5B 120.4 . . ?
C6B C5B C4B 119(2) . . ?
C6B C5B H5B 120.4 . . ?
C5B C6B H6B 120.5 . . ?
C5B C6B C7B 119.0(19) . . ?
C7B C6B H6B 120.5 . . ?
C2B C7B C6B 120.6(18) . . ?
C2B C7B H7B 119.7 . . ?
C6B C7B H7B 119.7 . . ?
C12B C11B H11D 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C10B C11B H11D 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C12B C13B C8B 120.0 . . ?
C8B C13B H13B 120.0 . . ?
C13B C8B P1B 118.3(9) . . ?
C13B C8B C9B 120.0 . . ?
C9B C8B P1B 121.6(9) . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C18B C19B C14B 120.0 . . ?
C14B C19B H19B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C19B C14B P1B 119.2(4) . . ?
C15B C14B P1B 120.6(4) . . ?
C15B C14B C19B 120.0 . . ?
C20B C25B H25B 120.0 . . ?
C20B C25B C24B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C20B P1B 118.0(6) . . ?
C25B C20B C21B 120.0 . . ?
C21B C20B P1B 122.0(6) . . ?
C20B C21B H21B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C25B C24B H24C 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24C 120.0 . . ?
C1 N1 H1 113.6 . . ?
C1 N1 B2 132.85(13) . . ?
B2 N1 H1 113.6 . . ?
N3 N2 H2 120.1 . . ?
C1 N2 H2 120.1 . . ?
C1 N2 N3 119.73(13) . . ?
N2 N3 H3A 109.9 . . ?
N2 N3 H3C 109.9 . . ?
H3A N3 H3C 109.1 . . ?
N1 C1 N2 120.72(14) . . ?
N1 C1 C2 122.92(14) . . ?
N2 C1 C2 116.33(14) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C1 C2 C3 111.55(14) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3D 109.5 . . ?
C2 C3 H3E 109.5 . . ?
C2 C3 H3F 109.5 . . ?
H3D C3 H3E 109.5 . . ?
H3D C3 H3F 109.5 . . ?
H3E C3 H3F 109.5 . . ?
B2 B1 H1A 129.9 . . ?
B2 B1 B3 65.75(11) . . ?
B2 B1 B4 99.39(12) . . ?
B2 B1 B5 65.85(11) . . ?
B3 B1 H1A 130.2 . . ?
B4 B1 H1A 130.7 . . ?
B4 B1 B3 64.96(11) . . ?
B5 B1 H1A 130.2 . . ?
B5 B1 B3 99.60(13) . . ?
B5 B1 B4 64.74(11) . . ?
N1 B2 B1 127.06(13) . . ?
N1 B2 B3 136.15(13) . . ?
N1 B2 B5 131.47(13) . . ?
N1 B2 B6 114.14(13) . . ?
N1 B2 B9 111.57(12) . . ?
B1 B2 B3 57.52(10) . . ?
B1 B2 B5 57.28(10) . . ?
B1 B2 B6 112.35(13) . . ?
B1 B2 B9 112.10(12) . . ?
B5 B2 B3 89.73(11) . . ?
B6 B2 B3 59.30(10) . . ?
B6 B2 B5 101.93(11) . . ?
B9 B2 B3 101.89(12) . . ?
B9 B2 B5 59.22(10) . . ?
B9 B2 B6 61.14(11) . . ?
B1 B3 B2 56.73(9) . . ?
B1 B3 H3 118.4 . . ?
B1 B3 B4 57.43(10) . . ?
B1 B3 B6 111.98(13) . . ?
B1 B3 B7 112.27(13) . . ?
B2 B3 H3 131.5 . . ?
B4 B3 B2 89.55(11) . . ?
B4 B3 H3 131.1 . . ?
B6 B3 B2 59.69(10) . . ?
B6 B3 H3 120.3 . . ?
B6 B3 B4 101.94(12) . . ?
B6 B3 B7 60.43(11) . . ?
B7 B3 B2 101.60(12) . . ?
B7 B3 H3 120.4 . . ?
B7 B3 B4 59.66(10) . . ?
B1 B4 B3 57.61(10) . . ?
B1 B4 H4 118.0 . . ?
B1 B4 B5 57.52(10) . . ?
B1 B4 B7 112.57(13) . . ?
B1 B4 B8 112.56(13) . . ?
B3 B4 H4 130.6 . . ?
B5 B4 B3 90.82(11) . . ?
B5 B4 H4 130.7 . . ?
B5 B4 B8 59.80(10) . . ?
B7 B4 B3 59.81(10) . . ?
B7 B4 H4 120.3 . . ?
B7 B4 B5 102.21(12) . . ?
B7 B4 B8 60.32(10) . . ?
B8 B4 B3 102.35(12) . . ?
B8 B4 H4 120.2 . . ?
B1 B5 B2 56.88(9) . . ?
B1 B5 B4 57.74(10) . . ?
B1 B5 H5 118.0 . . ?
B1 B5 B8 113.05(12) . . ?
B1 B5 B9 112.25(13) . . ?
B2 B5 H5 131.4 . . ?
B4 B5 B2 89.90(11) . . ?
B4 B5 H5 130.8 . . ?
B8 B5 B2 101.97(12) . . ?
B8 B5 B4 60.11(10) . . ?
B8 B5 H5 120.0 . . ?
B9 B5 B2 59.78(10) . . ?
B9 B5 B4 102.10(12) . . ?
B9 B5 H5 120.4 . . ?
B9 B5 B8 60.27(10) . . ?
B2 B6 H6 120.2 . . ?
B2 B6 B7 102.16(12) . . ?
B2 B6 B9 59.43(10) . . ?
B3 B6 B2 61.01(10) . . ?
B3 B6 H6 119.8 . . ?
B3 B6 B7 59.91(11) . . ?
B3 B6 B9 101.89(12) . . ?
B7 B6 H6 131.2 . . ?
B7 B6 B9 89.28(11) . . ?
B9 B6 H6 131.7 . . ?
B10 B6 B2 112.25(14) . . ?
B10 B6 B3 112.93(14) . . ?
B10 B6 H6 118.1 . . ?
B10 B6 B7 57.51(11) . . ?
B10 B6 B9 56.95(11) . . ?
B3 B7 B6 59.66(10) . . ?
B3 B7 H7 120.1 . . ?
B3 B7 B8 102.66(12) . . ?
B4 B7 B3 60.54(10) . . ?
B4 B7 B6 102.02(12) . . ?
B4 B7 H7 120.2 . . ?
B4 B7 B8 60.03(10) . . ?
B6 B7 H7 131.1 . . ?
B6 B7 B8 90.52(12) . . ?
B8 B7 H7 130.6 . . ?
B10 B7 B3 112.74(13) . . ?
B10 B7 B4 112.82(14) . . ?
B10 B7 B6 57.55(11) . . ?
B10 B7 H7 117.9 . . ?
B10 B7 B8 57.58(11) . . ?
B4 B8 B7 59.65(10) . . ?
B4 B8 H8A 120.6 . . ?
B5 B8 B4 60.09(10) . . ?
B5 B8 B7 101.93(12) . . ?
B5 B8 H8A 120.4 . . ?
B5 B8 B9 59.69(10) . . ?
B7 B8 H8A 131.0 . . ?
B9 B8 B4 101.67(12) . . ?
B9 B8 B7 90.24(12) . . ?
B9 B8 H8A 131.0 . . ?
B10 B8 B4 112.39(14) . . ?
B10 B8 B5 112.57(13) . . ?
B10 B8 B7 57.50(11) . . ?
B10 B8 H8A 117.9 . . ?
B10 B8 B9 57.56(11) . . ?
B2 B9 B6 59.43(10) . . ?
B2 B9 H9A 120.0 . . ?
B5 B9 B2 61.01(10) . . ?
B5 B9 B6 101.99(12) . . ?
B5 B9 B8 60.04(10) . . ?
B5 B9 H9A 119.8 . . ?
B6 B9 H9A 131.5 . . ?
B8 B9 B2 102.68(12) . . ?
B8 B9 B6 89.96(12) . . ?
B8 B9 H9A 130.7 . . ?
B10 B9 B2 112.38(14) . . ?
B10 B9 B5 113.07(13) . . ?
B10 B9 B6 57.10(11) . . ?
B10 B9 B8 57.75(11) . . ?
B10 B9 H9A 118.0 . . ?
B6 B10 B8 99.33(13) . . ?
B6 B10 H10A 130.0 . . ?
B7 B10 B6 64.94(12) . . ?
B7 B10 B8 64.92(11) . . ?
B7 B10 H10A 130.7 . . ?
B8 B10 H10A 130.6 . . ?
B9 B10 B6 65.95(12) . . ?
B9 B10 B7 98.93(13) . . ?
B9 B10 B8 64.69(11) . . ?
B9 B10 H10A 130.3 . . ?
N1S C1S C2S 177.0(8) . . ?
N2S C3S C4S 175.0(11) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C10A C11A H8 120.0 . . ?
C10A C11A C12A 120.0(2) . . ?
C12A C11A H8 120.0 . . ?
C8A C7A H28 119.8 . . ?
C6A C7A H28 119.8 . . ?
C6A C7A C8A 120.4(2) . . ?
C16A C15A P1A 119.4(2) . . ?
C20A C15A P1A 120.4(2) . . ?
C20A C15A C16A 120.2(3) . . ?
C18A C19A H38 120.4 . . ?
C20A C19A H38 120.4 . . ?
C20A C19A C18A 119.3(5) . . ?
C10A C9A P1A 119.1(3) . . ?
C14A C9A P1A 119.9(3) . . ?
C14A C9A C10A 120.6(2) . . ?
C12A C13A H20 119.9 . . ?
C12A C13A C14A 120.2(2) . . ?
C14A C13A H20 119.9 . . ?
C16A C17A H29 120.1 . . ?
C16A C17A C18A 119.9(4) . . ?
C18A C17A H29 120.1 . . ?
C24A C25A H37 119.9 . . ?
C26A C25A H37 119.9 . . ?
C26A C25A C24A 120.1(2) . . ?
C22A C21A P1A 121.42(16) . . ?
C26A C21A P1A 118.36(18) . . ?
C26A C21A C22A 120.1(2) . . ?
C1S C2S H11A 109.5 . . ?
C1S C2S H11B 109.5 . . ?
C1S C2S H11C 109.5 . . ?
H11A C2S H11B 109.5 . . ?
H11A C2S H11C 109.5 . . ?
H11B C2S H11C 109.5 . . ?
C7A C8A H35 120.1 . . ?
C7A C8A C3A 119.8(2) . . ?
C3A C8A H35 120.1 . . ?
C11A C10A C9A 119.2(2) . . ?
C11A C10A H12 120.4 . . ?
C9A C10A H12 120.4 . . ?
C11A C12A H15 119.6 . . ?
C13A C12A C11A 120.8(2) . . ?
C13A C12A H15 119.6 . . ?
C9A C14A H13 120.4 . . ?
C13A C14A C9A 119.2(2) . . ?
C13A C14A H13 120.4 . . ?
C15A C16A H31 120.5 . . ?
C17A C16A C15A 119.1(4) . . ?
C17A C16A H31 120.5 . . ?
C19A C18A C17A 120.4(4) . . ?
C19A C18A H36 119.8 . . ?
C17A C18A H36 119.8 . . ?
C15A C20A H42 119.5 . . ?
C19A C20A C15A 121.0(4) . . ?
C19A C20A H42 119.5 . . ?
C21A C22A H10 120.1 . . ?
C23A C22A C21A 119.8(2) . . ?
C23A C22A H10 120.1 . . ?
C22A C23A H26 119.9 . . ?
C24A C23A C22A 120.2(2) . . ?
C24A C23A H26 119.9 . . ?
C25A C24A H33 119.9 . . ?
C23A C24A C25A 120.2(2) . . ?
C23A C24A H33 119.9 . . ?
C25A C26A C21A 119.6(2) . . ?
C25A C26A H23 120.2 . . ?
C21A C26A H23 120.2 . . ?
P1A C2A H24A 108.4 . . ?
P1A C2A H24B 108.4 . . ?
H24A C2A H24B 107.5 . . ?
C3A C2A P1A 115.54(15) . . ?
C3A C2A H24A 108.4 . . ?
C3A C2A H24B 108.4 . . ?
C8A C3A C2A 121.2(2) . . ?
C4A C3A C8A 119.2(2) . . ?
C4A C3A C2A 119.5(2) . . ?
C3A C4A H9 119.8 . . ?
C3A C4A C5A 120.4(2) . . ?
C5A C4A H9 119.8 . . ?
C4A C5A H34 120.1 . . ?
C6A C5A C4A 119.9(3) . . ?
C6A C5A H34 120.1 . . ?
C7A C6A C5A 120.3(3) . . ?
C7A C6A H39 119.9 . . ?
C5A C6A H39 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# 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 
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data_phch2pph3_3b
_database_code_depnum_ccdc_archive 'CCDC 1563798'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_audit_creation_date             2017-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 P, C5 H20 B10 N3 O, C2 H3 N'
_chemical_formula_sum            'C32 H45 B10 N4 O P'
_chemical_formula_weight         640.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'B10 N3 C25 P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   9.9313(4)
_cell_length_b                   13.3634(11)
_cell_length_c                   15.4752(10)
_cell_angle_alpha                73.017(6)
_cell_angle_beta                 85.201(4)
_cell_angle_gamma                69.039(5)
_cell_volume                     1833.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5250
_cell_measurement_theta_min      3.2070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31230
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.753
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   18.00   44.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241   38.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -89.00   51.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241    0.0000   90.0000 140

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00   53.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -99.0000  -60.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00   77.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616 -119.0000 -126.0000 59

#__ type_ start__ end____ width___ exp.time_
  5 omega    4.00   65.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -99.0000   30.0000 61

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00   65.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -99.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   23.00   82.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   57.0000  120.0000 59

#__ type_ start__ end____ width___ exp.time_
  8 omega  -28.00   47.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241   77.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
  9 omega   35.00   63.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  178.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   69.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  178.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   -7.00   92.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   77.0000   60.0000 99

#__ type_ start__ end____ width___ exp.time_
 12 omega   -7.00   93.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   77.0000  -60.0000 100

#__ type_ start__ end____ width___ exp.time_
 13 omega   -7.00   57.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   77.0000 -150.0000 64
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0170526000
_diffrn_orient_matrix_UB_12      -0.0538359000
_diffrn_orient_matrix_UB_13      -0.0058881000
_diffrn_orient_matrix_UB_21      0.0133727000
_diffrn_orient_matrix_UB_22      -0.0242725000
_diffrn_orient_matrix_UB_23      0.0471865000
_diffrn_orient_matrix_UB_31      -0.0733695000
_diffrn_orient_matrix_UB_32      0.0046654000
_diffrn_orient_matrix_UB_33      0.0060658000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7169
_reflns_number_total             8408
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         8408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+0.8423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C9A(H9A), C10A(H10A),
 C11A(H11A), C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A), C17A(H17A),
 C18A(H18A), C19A(H19A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A),
 C25A(H25A), N1(H1), N2(H2), N3(H3)
2.c Idealised Me refined as rotating group:
 C3(H3B,H3C,H3D), C5(H5B,H5C,H5D), C2S(H2SA,H2SB,H2SC)
2.d Boron cage BH refined with riding coordinates:
 B1(H1A), B3(H3E), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
P1A P 0.94749(3) 0.90851(3) 0.35908(2) 0.01377(9) Uani 1 1 d . . . . .
C1A C 0.90007(14) 0.86591(11) 0.26834(9) 0.0172(3) Uani 1 1 d . . . . .
H1AA H 0.9879 0.8130 0.2497 0.021 Uiso 1 1 calc R . . . .
H1AB H 0.8315 0.8261 0.2910 0.021 Uiso 1 1 calc R . . . .
C2A C 0.83292(15) 0.96304(11) 0.18679(9) 0.0183(3) Uani 1 1 d . . . . .
C3A C 0.91903(16) 1.00887(12) 0.12377(9) 0.0240(3) Uani 1 1 d . . . . .
H3A H 1.0210 0.9777 0.1312 0.029 Uiso 1 1 calc R . . . .
C4A C 0.85661(18) 1.09970(14) 0.05019(10) 0.0315(4) Uani 1 1 d . . . . .
H4A H 0.9158 1.1312 0.0080 0.038 Uiso 1 1 calc R . . . .
C5A C 0.70820(19) 1.14442(14) 0.03828(11) 0.0345(4) Uani 1 1 d . . . . .
H5A H 0.6656 1.2063 -0.0123 0.041 Uiso 1 1 calc R . . . .
C6A C 0.62193(17) 1.09890(14) 0.10008(11) 0.0312(4) Uani 1 1 d . . . . .
H6A H 0.5201 1.1294 0.0917 0.037 Uiso 1 1 calc R . . . .
C7A C 0.68377(16) 1.00870(12) 0.17444(10) 0.0239(3) Uani 1 1 d . . . . .
H7A H 0.6240 0.9781 0.2169 0.029 Uiso 1 1 calc R . . . .
C8A C 1.08041(14) 0.97247(11) 0.31922(9) 0.0168(3) Uani 1 1 d . . . . .
C9A C 1.05827(15) 1.08063(11) 0.32168(9) 0.0206(3) Uani 1 1 d . . . . .
H9A H 0.9744 1.1204 0.3485 0.025 Uiso 1 1 calc R . . . .
C10A C 1.15971(17) 1.13014(13) 0.28468(11) 0.0277(3) Uani 1 1 d . . . . .
H10A H 1.1452 1.2038 0.2862 0.033 Uiso 1 1 calc R . . . .
C11A C 1.28150(17) 1.07199(14) 0.24568(11) 0.0310(4) Uani 1 1 d . . . . .
H11A H 1.3496 1.1065 0.2195 0.037 Uiso 1 1 calc R . . . .
C12A C 1.30518(16) 0.96349(14) 0.24451(11) 0.0289(3) Uani 1 1 d . . . . .
H12A H 1.3901 0.9237 0.2185 0.035 Uiso 1 1 calc R . . . .
C13A C 1.20515(15) 0.91306(12) 0.28121(10) 0.0222(3) Uani 1 1 d . . . . .
H13A H 1.2212 0.8388 0.2805 0.027 Uiso 1 1 calc R . . . .
C14A C 1.01921(13) 0.78707(11) 0.45248(8) 0.0153(2) Uani 1 1 d . . . . .
C15A C 0.95230(15) 0.70717(12) 0.47709(9) 0.0206(3) Uani 1 1 d . . . . .
H15A H 0.8720 0.7156 0.4427 0.025 Uiso 1 1 calc R . . . .
C16A C 1.00360(16) 0.61531(12) 0.55203(10) 0.0239(3) Uani 1 1 d . . . . .
H16A H 0.9581 0.5611 0.5692 0.029 Uiso 1 1 calc R . . . .
C17A C 1.12126(16) 0.60294(12) 0.60166(9) 0.0233(3) Uani 1 1 d . . . . .
H17A H 1.1559 0.5402 0.6530 0.028 Uiso 1 1 calc R . . . .
C18A C 1.18885(15) 0.68164(12) 0.57686(9) 0.0218(3) Uani 1 1 d . . . . .
H18A H 1.2701 0.6721 0.6109 0.026 Uiso 1 1 calc R . . . .
C19A C 1.13801(14) 0.77407(11) 0.50255(9) 0.0184(3) Uani 1 1 d . . . . .
H19A H 1.1837 0.8282 0.4858 0.022 Uiso 1 1 calc R . . . .
C20A C 0.79113(13) 1.00550(11) 0.39443(9) 0.0158(3) Uani 1 1 d . . . . .
C21A C 0.74329(14) 0.97767(11) 0.48268(9) 0.0177(3) Uani 1 1 d . . . . .
H21A H 0.7944 0.9081 0.5242 0.021 Uiso 1 1 calc R . . . .
C22A C 0.62035(15) 1.05216(12) 0.50969(10) 0.0212(3) Uani 1 1 d . . . . .
H22A H 0.5887 1.0342 0.5700 0.025 Uiso 1 1 calc R . . . .
C23A C 0.54459(15) 1.15227(12) 0.44832(10) 0.0232(3) Uani 1 1 d . . . . .
H23A H 0.4596 1.2021 0.4665 0.028 Uiso 1 1 calc R . . . .
C24A C 0.59150(15) 1.18064(12) 0.36061(10) 0.0233(3) Uani 1 1 d . . . . .
H24A H 0.5388 1.2497 0.3191 0.028 Uiso 1 1 calc R . . . .
C25A C 0.71535(15) 1.10818(11) 0.33342(9) 0.0199(3) Uani 1 1 d . . . . .
H25A H 0.7486 1.1281 0.2737 0.024 Uiso 1 1 calc R . . . .
O1 O 1.16439(11) 0.28045(10) 0.00315(8) 0.0303(3) Uani 1 1 d . . . . .
N1 N 1.13621(12) 0.57664(9) 0.04901(7) 0.0175(2) Uani 1 1 d . . . . .
H1 H 1.0586 0.6371 0.0351 0.021 Uiso 1 1 calc R . . . .
N2 N 1.29222(13) 0.42803(10) 0.00608(8) 0.0225(3) Uani 1 1 d . . . . .
H2 H 1.3438 0.4078 0.0558 0.027 Uiso 1 1 calc R . . . .
N3 N 1.33084(13) 0.36081(11) -0.05185(8) 0.0239(3) Uani 1 1 d . . . . .
H3 H 1.3996 0.3654 -0.0909 0.029 Uiso 1 1 calc R . . . .
C1 C 1.17789(14) 0.52307(12) -0.01226(9) 0.0181(3) Uani 1 1 d . . . . .
C2 C 1.10769(15) 0.57192(13) -0.10429(9) 0.0223(3) Uani 1 1 d . . . . .
H2A H 1.0062 0.6197 -0.1003 0.027 Uiso 1 1 calc R . . . .
H2B H 1.1081 0.5112 -0.1289 0.027 Uiso 1 1 calc R . . . .
C3 C 1.18887(18) 0.64127(14) -0.16714(10) 0.0303(3) Uani 1 1 d . . . . .
H3B H 1.1422 0.6733 -0.2272 0.045 Uiso 1 1 calc GR . . . .
H3C H 1.2889 0.5934 -0.1717 0.045 Uiso 1 1 calc GR . . . .
H3D H 1.1876 0.7016 -0.1429 0.045 Uiso 1 1 calc GR . . . .
C4 C 1.26247(15) 0.28778(13) -0.04839(10) 0.0250(3) Uani 1 1 d . . . . .
C5 C 1.3143(2) 0.22024(17) -0.11418(13) 0.0413(4) Uani 1 1 d . . . . .
H5B H 1.3401 0.1407 -0.0819 0.062 Uiso 1 1 calc GR . . . .
H5C H 1.3992 0.2340 -0.1447 0.062 Uiso 1 1 calc GR . . . .
H5D H 1.2377 0.2417 -0.1591 0.062 Uiso 1 1 calc GR . . . .
B1 B 1.19458(17) 0.43798(13) 0.22799(10) 0.0204(3) Uani 1 1 d . . . . .
H1A H 1.1425 0.3751 0.2315 0.025 Uiso 1 1 calc R . . . .
B2 B 1.20527(16) 0.54753(12) 0.14171(10) 0.0163(3) Uani 1 1 d . . . . .
B3 B 1.12598(16) 0.56481(13) 0.24897(10) 0.0176(3) Uani 1 1 d . . . . .
H3E H 1.0109 0.5936 0.2699 0.021 Uiso 1 1 calc R . . . .
B4 B 1.28781(17) 0.45231(13) 0.30792(10) 0.0201(3) Uani 1 1 d . . . . .
H4 H 1.3023 0.3909 0.3766 0.024 Uiso 1 1 calc R . . . .
B5 B 1.36562(17) 0.43557(13) 0.19923(10) 0.0198(3) Uani 1 1 d . . . . .
H5 H 1.4421 0.3607 0.1802 0.024 Uiso 1 1 calc R . . . .
B6 B 1.20351(16) 0.66457(13) 0.17782(10) 0.0179(3) Uani 1 1 d . . . . .
H6 H 1.1316 0.7515 0.1430 0.022 Uiso 1 1 calc R . . . .
B7 B 1.26153(16) 0.59765(13) 0.29605(11) 0.0198(3) Uani 1 1 d . . . . .
H7 H 1.2363 0.6308 0.3564 0.024 Uiso 1 1 calc R . . . .
B8 B 1.43045(17) 0.50581(14) 0.26102(11) 0.0223(3) Uani 1 1 d . . . . .
H8 H 1.5408 0.4651 0.2935 0.027 Uiso 1 1 calc R . . . .
B9 B 1.37255(16) 0.57307(13) 0.14226(11) 0.0188(3) Uani 1 1 d . . . . .
H9 H 1.4357 0.5864 0.0792 0.023 Uiso 1 1 calc R . . . .
B10 B 1.36888(18) 0.64677(14) 0.21573(11) 0.0232(3) Uani 1 1 d . . . . .
H10 H 1.4215 0.7093 0.2122 0.028 Uiso 1 1 calc R . . . .
N1S N 0.62890(16) 0.77102(14) 0.35092(10) 0.0377(3) Uani 1 1 d . . . . .
C1S C 0.58990(16) 0.70005(14) 0.38903(10) 0.0256(3) Uani 1 1 d . . . . .
C2S C 0.53915(18) 0.61055(14) 0.43937(11) 0.0299(3) Uani 1 1 d . . . . .
H2SA H 0.5356 0.5661 0.3998 0.045 Uiso 1 1 calc GR . . . .
H2SB H 0.4424 0.6425 0.4616 0.045 Uiso 1 1 calc GR . . . .
H2SC H 0.6052 0.5626 0.4907 0.045 Uiso 1 1 calc GR . . . .


_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
P1A C1A 1.8131(13) . ?
P1A C8A 1.7935(13) . ?
P1A C14A 1.7902(13) . ?
P1A C20A 1.7952(13) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.5122(18) . ?
C2A C3A 1.3942(19) . ?
C2A C7A 1.391(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.388(2) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.384(2) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.384(2) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.390(2) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.3936(19) . ?
C8A C13A 1.3994(19) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.393(2) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.382(2) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.389(2) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.387(2) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3980(18) . ?
C14A C19A 1.3965(18) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.3896(19) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.386(2) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.389(2) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.3871(19) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3966(18) . ?
C20A C25A 1.4013(18) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3944(19) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.384(2) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.387(2) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.388(2) . ?
C25A H25A 0.9500 . ?
O1 C4 1.2194(18) . ?
N1 H1 0.8800 . ?
N1 C1 1.3045(18) . ?
N1 B2 1.5255(18) . ?
N2 H2 0.8800 . ?
N2 N3 1.3870(16) . ?
N2 C1 1.3396(18) . ?
N3 H3 0.8800 . ?
N3 C4 1.3616(19) . ?
C1 C2 1.4960(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.527(2) . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C4 C5 1.494(2) . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
B1 H1A 1.1200 . ?
B1 B2 1.698(2) . ?
B1 B3 1.703(2) . ?
B1 B4 1.697(2) . ?
B1 B5 1.711(2) . ?
B2 B3 1.818(2) . ?
B2 B5 1.822(2) . ?
B2 B6 1.802(2) . ?
B2 B9 1.813(2) . ?
B3 H3E 1.1200 . ?
B3 B4 1.841(2) . ?
B3 B6 1.821(2) . ?
B3 B7 1.819(2) . ?
B4 H4 1.1200 . ?
B4 B5 1.832(2) . ?
B4 B7 1.820(2) . ?
B4 B8 1.815(2) . ?
B5 H5 1.1200 . ?
B5 B8 1.808(2) . ?
B5 B9 1.814(2) . ?
B6 H6 1.1200 . ?
B6 B7 1.825(2) . ?
B6 B9 1.840(2) . ?
B6 B10 1.702(2) . ?
B7 H7 1.1200 . ?
B7 B8 1.838(2) . ?
B7 B10 1.707(2) . ?
B8 H8 1.1200 . ?
B8 B9 1.832(2) . ?
B8 B10 1.700(2) . ?
B9 H9 1.1200 . ?
B9 B10 1.699(2) . ?
B10 H10 1.1200 . ?
N1S C1S 1.138(2) . ?
C1S C2S 1.453(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8A P1A C1A 108.54(6) . . ?
C8A P1A C20A 109.95(6) . . ?
C14A P1A C1A 108.47(6) . . ?
C14A P1A C8A 110.24(6) . . ?
C14A P1A C20A 109.15(6) . . ?
C20A P1A C1A 110.47(6) . . ?
P1A C1A H1AA 109.0 . . ?
P1A C1A H1AB 109.0 . . ?
H1AA C1A H1AB 107.8 . . ?
C2A C1A P1A 112.97(9) . . ?
C2A C1A H1AA 109.0 . . ?
C2A C1A H1AB 109.0 . . ?
C3A C2A C1A 120.65(12) . . ?
C7A C2A C1A 120.17(12) . . ?
C7A C2A C3A 119.17(13) . . ?
C2A C3A H3A 119.8 . . ?
C4A C3A C2A 120.38(14) . . ?
C4A C3A H3A 119.8 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.08(15) . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 119.94(14) . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A H6A 119.9 . . ?
C5A C6A C7A 120.25(15) . . ?
C7A C6A H6A 119.9 . . ?
C2A C7A H7A 119.9 . . ?
C6A C7A C2A 120.18(14) . . ?
C6A C7A H7A 119.9 . . ?
C9A C8A P1A 121.38(10) . . ?
C9A C8A C13A 120.23(12) . . ?
C13A C8A P1A 118.32(10) . . ?
C8A C9A H9A 120.2 . . ?
C10A C9A C8A 119.68(13) . . ?
C10A C9A H9A 120.2 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 119.94(14) . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 119.7 . . ?
C10A C11A C12A 120.54(14) . . ?
C12A C11A H11A 119.7 . . ?
C11A C12A H12A 119.9 . . ?
C13A C12A C11A 120.15(14) . . ?
C13A C12A H12A 119.9 . . ?
C8A C13A H13A 120.3 . . ?
C12A C13A C8A 119.45(13) . . ?
C12A C13A H13A 120.3 . . ?
C15A C14A P1A 119.56(10) . . ?
C19A C14A P1A 120.30(10) . . ?
C19A C14A C15A 120.10(12) . . ?
C14A C15A H15A 120.1 . . ?
C16A C15A C14A 119.77(13) . . ?
C16A C15A H15A 120.1 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 119.92(13) . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A H17A 119.8 . . ?
C16A C17A C18A 120.45(13) . . ?
C18A C17A H17A 119.8 . . ?
C17A C18A H18A 119.9 . . ?
C19A C18A C17A 120.15(13) . . ?
C19A C18A H18A 119.9 . . ?
C14A C19A H19A 120.2 . . ?
C18A C19A C14A 119.61(13) . . ?
C18A C19A H19A 120.2 . . ?
C21A C20A P1A 119.84(10) . . ?
C21A C20A C25A 119.84(12) . . ?
C25A C20A P1A 120.31(10) . . ?
C20A C21A H21A 120.1 . . ?
C22A C21A C20A 119.85(13) . . ?
C22A C21A H21A 120.1 . . ?
C21A C22A H22A 120.1 . . ?
C23A C22A C21A 119.81(13) . . ?
C23A C22A H22A 120.1 . . ?
C22A C23A H23A 119.7 . . ?
C22A C23A C24A 120.69(13) . . ?
C24A C23A H23A 119.7 . . ?
C23A C24A H24A 120.0 . . ?
C23A C24A C25A 120.04(13) . . ?
C25A C24A H24A 120.0 . . ?
C20A C25A H25A 120.1 . . ?
C24A C25A C20A 119.74(13) . . ?
C24A C25A H25A 120.1 . . ?
C1 N1 H1 115.9 . . ?
C1 N1 B2 128.10(12) . . ?
B2 N1 H1 115.9 . . ?
N3 N2 H2 119.4 . . ?
C1 N2 H2 119.4 . . ?
C1 N2 N3 121.29(12) . . ?
N2 N3 H3 120.0 . . ?
C4 N3 N2 120.08(12) . . ?
C4 N3 H3 120.0 . . ?
N1 C1 N2 118.86(12) . . ?
N1 C1 C2 120.57(12) . . ?
N2 C1 C2 120.34(12) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C3 109.83(12) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
C2 C3 H3D 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H3B C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
O1 C4 N3 122.21(14) . . ?
O1 C4 C5 123.00(15) . . ?
N3 C4 C5 114.76(13) . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
C4 C5 H5D 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H5B C5 H5D 109.5 . . ?
H5C C5 H5D 109.5 . . ?
B2 B1 H1A 131.1 . . ?
B2 B1 B3 64.61(9) . . ?
B2 B1 B5 64.64(9) . . ?
B3 B1 H1A 130.2 . . ?
B3 B1 B5 99.29(11) . . ?
B4 B1 H1A 130.5 . . ?
B4 B1 B2 98.35(11) . . ?
B4 B1 B3 65.57(9) . . ?
B4 B1 B5 65.01(9) . . ?
B5 B1 H1A 130.5 . . ?
N1 B2 B1 121.83(12) . . ?
N1 B2 B3 131.20(11) . . ?
N1 B2 B5 132.45(11) . . ?
N1 B2 B6 115.63(11) . . ?
N1 B2 B9 116.02(11) . . ?
B1 B2 B3 57.84(8) . . ?
B1 B2 B5 58.03(9) . . ?
B1 B2 B6 113.66(11) . . ?
B1 B2 B9 113.61(11) . . ?
B3 B2 B5 91.24(9) . . ?
B6 B2 B3 60.42(8) . . ?
B6 B2 B5 102.92(10) . . ?
B6 B2 B9 61.20(8) . . ?
B9 B2 B3 103.66(10) . . ?
B9 B2 B5 59.89(9) . . ?
B1 B3 B2 57.56(9) . . ?
B1 B3 H3E 118.0 . . ?
B1 B3 B4 57.06(9) . . ?
B1 B3 B6 112.45(11) . . ?
B1 B3 B7 112.19(11) . . ?
B2 B3 H3E 131.6 . . ?
B2 B3 B4 89.20(9) . . ?
B2 B3 B6 59.37(8) . . ?
B2 B3 B7 101.14(10) . . ?
B4 B3 H3E 131.5 . . ?
B6 B3 H3E 120.5 . . ?
B6 B3 B4 101.51(10) . . ?
B7 B3 H3E 120.6 . . ?
B7 B3 B4 59.61(8) . . ?
B7 B3 B6 60.18(9) . . ?
B1 B4 B3 57.37(9) . . ?
B1 B4 H4 117.9 . . ?
B1 B4 B5 57.85(9) . . ?
B1 B4 B7 112.44(11) . . ?
B1 B4 B8 112.78(11) . . ?
B3 B4 H4 131.0 . . ?
B5 B4 B3 90.20(9) . . ?
B5 B4 H4 131.1 . . ?
B7 B4 B3 59.58(8) . . ?
B7 B4 H4 120.3 . . ?
B7 B4 B5 101.89(10) . . ?
B8 B4 B3 102.24(10) . . ?
B8 B4 H4 120.1 . . ?
B8 B4 B5 59.45(9) . . ?
B8 B4 B7 60.75(9) . . ?
B1 B5 B2 57.34(8) . . ?
B1 B5 B4 57.13(9) . . ?
B1 B5 H5 118.0 . . ?
B1 B5 B8 112.46(11) . . ?
B1 B5 B9 112.89(11) . . ?
B2 B5 B4 89.36(9) . . ?
B2 B5 H5 131.6 . . ?
B4 B5 H5 131.2 . . ?
B8 B5 B2 101.62(10) . . ?
B8 B5 B4 59.82(9) . . ?
B8 B5 H5 120.3 . . ?
B8 B5 B9 60.77(9) . . ?
B9 B5 B2 59.79(8) . . ?
B9 B5 B4 102.43(10) . . ?
B9 B5 H5 119.8 . . ?
B2 B6 B3 60.21(8) . . ?
B2 B6 H6 120.7 . . ?
B2 B6 B7 101.50(10) . . ?
B2 B6 B9 59.68(8) . . ?
B3 B6 H6 120.0 . . ?
B3 B6 B7 59.85(8) . . ?
B3 B6 B9 102.43(10) . . ?
B7 B6 H6 131.0 . . ?
B7 B6 B9 90.25(10) . . ?
B9 B6 H6 130.9 . . ?
B10 B6 B2 112.07(11) . . ?
B10 B6 B3 112.98(11) . . ?
B10 B6 H6 118.0 . . ?
B10 B6 B7 57.77(9) . . ?
B10 B6 B9 57.15(8) . . ?
B3 B7 B4 60.80(9) . . ?
B3 B7 B6 59.97(8) . . ?
B3 B7 H7 119.9 . . ?
B3 B7 B8 102.22(10) . . ?
B4 B7 B6 102.21(10) . . ?
B4 B7 H7 120.3 . . ?
B4 B7 B8 59.50(9) . . ?
B6 B7 H7 130.9 . . ?
B6 B7 B8 89.98(10) . . ?
B8 B7 H7 131.3 . . ?
B10 B7 B3 112.86(11) . . ?
B10 B7 B4 112.22(11) . . ?
B10 B7 B6 57.51(9) . . ?
B10 B7 H7 118.1 . . ?
B10 B7 B8 57.16(9) . . ?
B4 B8 B7 59.75(9) . . ?
B4 B8 H8 120.0 . . ?
B4 B8 B9 102.38(10) . . ?
B5 B8 B4 60.73(9) . . ?
B5 B8 B7 102.09(10) . . ?
B5 B8 H8 120.2 . . ?
B5 B8 B9 59.78(8) . . ?
B7 B8 H8 131.1 . . ?
B9 B8 B7 90.08(10) . . ?
B9 B8 H8 131.0 . . ?
B10 B8 B4 112.80(11) . . ?
B10 B8 B5 112.58(11) . . ?
B10 B8 B7 57.55(9) . . ?
B10 B8 H8 117.9 . . ?
B10 B8 B9 57.34(9) . . ?
B2 B9 B5 60.32(8) . . ?
B2 B9 B6 59.12(8) . . ?
B2 B9 B8 101.06(10) . . ?
B2 B9 H9 120.9 . . ?
B5 B9 B6 101.76(10) . . ?
B5 B9 B8 59.45(9) . . ?
B5 B9 H9 120.3 . . ?
B6 B9 H9 131.3 . . ?
B8 B9 B6 89.69(10) . . ?
B8 B9 H9 131.4 . . ?
B10 B9 B2 111.73(11) . . ?
B10 B9 B5 112.33(11) . . ?
B10 B9 B6 57.34(9) . . ?
B10 B9 B8 57.40(9) . . ?
B10 B9 H9 118.2 . . ?
B6 B10 B7 64.72(9) . . ?
B6 B10 H10 130.5 . . ?
B7 B10 H10 130.5 . . ?
B8 B10 B6 99.14(11) . . ?
B8 B10 B7 65.29(10) . . ?
B8 B10 H10 130.4 . . ?
B9 B10 B6 65.51(9) . . ?
B9 B10 B7 99.38(11) . . ?
B9 B10 B8 65.26(10) . . ?
B9 B10 H10 130.1 . . ?
N1S C1S C2S 178.71(17) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

_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_phch2pph3_3e
_database_code_depnum_ccdc_archive 'CCDC 1563794'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_audit_creation_date             2017-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C25 H22 P), C10 H22 B10 Br N4'
_chemical_formula_sum            'C35 H44 B10 Br N4 P'
_chemical_formula_weight         739.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'B10 Br C48 N4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   9.4455(3)
_cell_length_b                   12.6195(4)
_cell_length_c                   16.4179(4)
_cell_angle_alpha                73.394(3)
_cell_angle_beta                 83.153(2)
_cell_angle_gamma                86.422(3)
_cell_volume                     1861.16(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11145
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7640
_cell_measurement_theta_min      3.6310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22442
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.994
_diffrn_reflns_theta_min         2.825
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -128.00  -51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  178.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
  2 omega -113.00  -11.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -57.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega -118.00  -89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  178.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega  105.00  130.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  -33.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  -57.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
  7 omega   22.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787   38.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega   87.00  116.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787   38.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00   91.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -60.0000 55

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00   99.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -30.0000 64

#__ type_ start__ end____ width___ exp.time_
 11 omega   50.00   82.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
 12 omega   62.00   96.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
 13 omega   52.00   90.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 14 omega   62.00  114.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 15 omega   49.00  142.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
 16 omega   89.00  115.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega  110.00  177.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
 18 omega   41.00   97.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
 19 omega  117.00  174.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  120.0000 57

#__ type_ start__ end____ width___ exp.time_
 20 omega   98.00  133.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
 21 omega   51.00  115.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
 22 omega   31.00  164.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000  120.0000 133

#__ type_ start__ end____ width___ exp.time_
 23 omega  -82.00  -15.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000   30.0000 67

#__ type_ start__ end____ width___ exp.time_
 24 omega  -52.00  -12.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -57.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
 25 omega -110.00  -77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -57.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
 26 omega -118.00  -42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787 -178.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 27 omega    1.00   26.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787   92.0000   45.0525 25

#__ type_ start__ end____ width___ exp.time_
 28 omega    6.00   32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   90.0000  179.6005 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   14.00   39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   80.0000  -76.9306 25

#__ type_ start__ end____ width___ exp.time_
 30 omega   17.00   42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   81.0000   78.1782 25

#__ type_ start__ end____ width___ exp.time_
 31 omega   17.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   81.0000   -8.4173 27

#__ type_ start__ end____ width___ exp.time_
 32 omega   22.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000 -159.1109 25

#__ type_ start__ end____ width___ exp.time_
 33 omega   23.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000  -62.4562 25

#__ type_ start__ end____ width___ exp.time_
 34 omega   31.00   58.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   76.0000   27.4102 27

#__ type_ start__ end____ width___ exp.time_
 35 omega   31.00   58.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   74.0000  119.0483 27

#__ type_ start__ end____ width___ exp.time_
 36 omega   36.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000   51.7117 25

#__ type_ start__ end____ width___ exp.time_
 37 omega   35.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   84.4684 29

#__ type_ start__ end____ width___ exp.time_
 38 omega   35.00   74.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   76.0000  -88.4743 39

#__ type_ start__ end____ width___ exp.time_
 39 omega   36.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000  -28.3018 28

#__ type_ start__ end____ width___ exp.time_
 40 omega  113.00  140.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000  129.6704 27

#__ type_ start__ end____ width___ exp.time_
 41 omega   38.00   78.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000  129.6704 40

#__ type_ start__ end____ width___ exp.time_
 42 omega   99.00  126.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   72.0000 -144.1834 27

#__ type_ start__ end____ width___ exp.time_
 43 omega   44.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   76.0000 -124.9394 29

#__ type_ start__ end____ width___ exp.time_
 44 omega   43.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   73.0000 -173.7698 26

#__ type_ start__ end____ width___ exp.time_
 45 omega   43.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   72.0000 -144.1834 26

#__ type_ start__ end____ width___ exp.time_
 46 omega   46.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   67.0000  -51.9231 27

#__ type_ start__ end____ width___ exp.time_
 47 omega   50.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   51.0000   44.9995 30

#__ type_ start__ end____ width___ exp.time_
 48 omega   47.00   73.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   76.0000  -54.0474 26

#__ type_ start__ end____ width___ exp.time_
 49 omega   55.00   84.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   77.0000  -32.5213 29

#__ type_ start__ end____ width___ exp.time_
 50 omega   58.00   86.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   69.0000   51.7550 28

#__ type_ start__ end____ width___ exp.time_
 51 omega   57.00   84.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   68.0000   80.4121 27

#__ type_ start__ end____ width___ exp.time_
 52 omega  102.00  127.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   77.0000  -32.5213 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1343878000
_diffrn_orient_matrix_UB_12      0.0629140000
_diffrn_orient_matrix_UB_13      0.0266470000
_diffrn_orient_matrix_UB_21      -0.0880190000
_diffrn_orient_matrix_UB_22      -0.1040296000
_diffrn_orient_matrix_UB_23      0.0156291000
_diffrn_orient_matrix_UB_31      0.0346652000
_diffrn_orient_matrix_UB_32      -0.0382429000
_diffrn_orient_matrix_UB_33      0.0935015000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6232
_reflns_number_total             7061
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7061
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+2.2864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1197
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups, All
  N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8B) = Uanis(C8A)
Uanis(C9B) = Uanis(C9A)
Uanis(C10A) = Uanis(C10B)
Uanis(C11A) = Uanis(C11B)
Uanis(C12A) = Uanis(C12B)
Uanis(C13A) = Uanis(C13B)
Uanis(C4A) = Uanis(C18B)
Uanis(C6A) = Uanis(C16B)
Uanis(C7A) = Uanis(C15B)
Uanis(C2A) = Uanis(C14B)
Uanis(C7B) = Uanis(C19A)
Uanis(C14A) = Uanis(C2B)
Uanis(C15A) = Uanis(C3B)
Uanis(C16A) = Uanis(C4B)
Uanis(C17A) = Uanis(C5B)
Uanis(C18A) = Uanis(C6B)
Uanis(C25B) = Uanis(C25A)
Uanis(C22B) = Uanis(C22A)
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
Uanis(C5A) = Uanis(C17B)
Uanis(C20B) = Uanis(C20A)
3. Others
 Sof(P1B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=
 Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=
 Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=
 Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(C19B)=Sof(H19B)=Sof(C18B)=Sof(H18B)=
 Sof(C17B)=Sof(H17B)=Sof(C16B)=Sof(H16B)=Sof(C15B)=Sof(H15B)=Sof(C20B)=
 Sof(C25B)=Sof(H25B)=Sof(C24B)=Sof(H24B)=Sof(C23B)=Sof(H23B)=Sof(C22B)=
 Sof(H22B)=Sof(C21B)=Sof(H21B)=1-FVAR(1)
 Sof(C21A)=Sof(H21A)=Sof(C13A)=Sof(H13A)=Sof(C17A)=Sof(H17A)=Sof(C25A)=
 Sof(H25A)=Sof(C11A)=Sof(H11A)=Sof(C15A)=Sof(H15A)=Sof(C19A)=Sof(H19A)=
 Sof(C23A)=Sof(H23A)=Sof(C12A)=Sof(H12A)=Sof(C14A)=Sof(C16A)=Sof(H16A)=
 Sof(C18A)=Sof(H18A)=Sof(C20A)=Sof(C22A)=Sof(H22A)=Sof(C24A)=Sof(H24A)=Sof(P1A)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5AA)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C2(H2A,H2B), C1A(H1AA,H1AB)
4.b Aromatic/amide H refined with riding coordinates:
 C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7B), C9B(H9B), C10B(H10B),
 C11B(H11B), C12B(H12B), C13B(H13B), C19B(H19B), C18B(H18B), C17B(H17B),
 C16B(H16B), C15B(H15B), C25B(H25B), C24B(H24B), C23B(H23B), C22B(H22B),
 C21B(H21B), C6(H6), C7(H7), C9(H9C), C10(H10), C21A(H21A), C13A(H13A),
 C17A(H17A), C25A(H25A), C11A(H11A), C15A(H15A), C19A(H19A), C23A(H23A),
 C12A(H12A), C16A(H16A), C18A(H18A), C22A(H22A), C24A(H24A), C3A(H3A), C4A(H4A),
  C5A(H5AA), C6A(H6A), C7A(H7A), C9A(H9A), C10A(H10A)
4.c Fitted hexagon refined as free rotating group:
 C8B(C9B,C10B,C11B,C12B,C13B), C14B(C19B,C18B,C17B,C16B,C15B), C20B(C25B,C24B,
 C23B,C22B,C21B)
4.d X=CH2 refined with riding coordinates:
 N4(H4C,H4D)
4.e Idealised Me refined as rotating group:
 C3(H3C,H3D,H3E)
4.f Boron cage BH refined with riding coordinates:
 B1(H1A), B3(H3), B4(H4), B5(H5), B6(H6C), B7(H7C), B8(H8), B9(H9), B10(H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
P1B P 0.7889(2) 0.55765(17) 0.82852(16) 0.0209(7) Uani 0.262(2) 1 d . . P A 2
C1B C 0.8905(9) 0.6215(7) 0.8877(6) 0.025(2) Uani 0.262(2) 1 d . . P A 2
H1BA H 0.9804 0.5775 0.8980 0.030 Uiso 0.262(2) 1 calc R . P A 2
H1BB H 0.9168 0.6957 0.8502 0.030 Uiso 0.262(2) 1 calc R . P A 2
C2B C 0.8230(11) 0.6359(9) 0.9739(7) 0.0209(6) Uani 0.262(2) 1 d . . P A 2
C3B C 0.8123(16) 0.7440(13) 0.9845(11) 0.0239(8) Uani 0.262(2) 1 d . . P A 2
H3B H 0.8314 0.8064 0.9365 0.029 Uiso 0.262(2) 1 calc R . P A 2
C4B C 0.775(3) 0.758(3) 1.0624(16) 0.0316(16) Uani 0.262(2) 1 d . . P A 2
H4B H 0.7732 0.8297 1.0707 0.038 Uiso 0.262(2) 1 calc R . P A 2
C5B C 0.740(2) 0.6679(19) 1.1293(16) 0.0347(13) Uani 0.262(2) 1 d . . P A 2
H5B H 0.7110 0.6763 1.1846 0.042 Uiso 0.262(2) 1 calc R . P A 2
C6B C 0.746(3) 0.571(3) 1.1171(16) 0.0290(13) Uani 0.262(2) 1 d . . P A 2
H6B H 0.7186 0.5103 1.1651 0.035 Uiso 0.262(2) 1 calc R . P A 2
C7B C 0.7873(14) 0.5480(15) 1.0440(10) 0.0237(8) Uani 0.262(2) 1 d . . P A 2
H7B H 0.7919 0.4742 1.0399 0.028 Uiso 0.262(2) 1 calc R . P A 2
C8B C 0.6237(10) 0.6264(9) 0.8035(7) 0.0175(8) Uani 0.262(2) 1 d . . P A 2
C9B C 0.5446(13) 0.6703(10) 0.8638(6) 0.0225(9) Uani 0.262(2) 1 d G . P A 2
H9B H 0.5847 0.6718 0.9138 0.027 Uiso 0.262(2) 1 calc R . P A 2
C10B C 0.4067(14) 0.7118(11) 0.8510(7) 0.0252(9) Uani 0.262(2) 1 d G . P A 2
H10B H 0.3526 0.7418 0.8923 0.030 Uiso 0.262(2) 1 calc R . P A 2
C11B C 0.3480(10) 0.7096(13) 0.7779(7) 0.0264(10) Uani 0.262(2) 1 d G . P A 2
H11B H 0.2537 0.7380 0.7691 0.032 Uiso 0.262(2) 1 calc R . P A 2
C12B C 0.4271(12) 0.6657(12) 0.7175(6) 0.0274(10) Uani 0.262(2) 1 d G . P A 2
H12B H 0.3870 0.6642 0.6675 0.033 Uiso 0.262(2) 1 calc R . P A 2
C13B C 0.5650(12) 0.6242(10) 0.7303(7) 0.0229(9) Uani 0.262(2) 1 d G . P A 2
H13B H 0.6191 0.5942 0.6890 0.027 Uiso 0.262(2) 1 calc R . P A 2
C14B C 0.9000(8) 0.5623(6) 0.7310(5) 0.0220(6) Uani 0.262(2) 1 d . . P A 2
C19B C 0.9584(13) 0.6618(6) 0.6820(8) 0.024(4) Uani 0.262(2) 1 d G . P A 2
H19B H 0.9366 0.7273 0.6991 0.029 Uiso 0.262(2) 1 calc R . P A 2
C18B C 1.0487(16) 0.6655(11) 0.6079(8) 0.0309(10) Uani 0.262(2) 1 d G . P A 2
H18B H 1.0886 0.7335 0.5745 0.037 Uiso 0.262(2) 1 calc R . P A 2
C17B C 1.0806(17) 0.5697(15) 0.5829(8) 0.0332(12) Uani 0.262(2) 1 d G . P A 2
H17B H 1.1423 0.5722 0.5323 0.040 Uiso 0.262(2) 1 calc R . P A 2
C16B C 1.0222(15) 0.4701(11) 0.6319(8) 0.0315(7) Uani 0.262(2) 1 d G . P A 2
H16B H 1.0440 0.4046 0.6148 0.038 Uiso 0.262(2) 1 calc R . P A 2
C15B C 0.9319(10) 0.4664(6) 0.7059(6) 0.0251(7) Uani 0.262(2) 1 d G . P A 2
H15B H 0.8920 0.3984 0.7394 0.030 Uiso 0.262(2) 1 calc R . P A 2
C20B C 0.7539(12) 0.4145(9) 0.8857(6) 0.0208(7) Uani 0.262(2) 1 d . . P A 2
C25B C 0.6259(13) 0.3686(16) 0.8813(14) 0.0278(11) Uani 0.262(2) 1 d G . P A 2
H25B H 0.5504 0.4148 0.8559 0.033 Uiso 0.262(2) 1 calc R . P A 2
C24B C 0.608(2) 0.2553(18) 0.914(2) 0.0330(7) Uani 0.262(2) 1 d G . P A 2
H24B H 0.5209 0.2240 0.9113 0.040 Uiso 0.262(2) 1 calc R . P A 2
C23B C 0.719(3) 0.1878(11) 0.952(2) 0.0310(8) Uani 0.262(2) 1 d G . P A 2
H23B H 0.7069 0.1103 0.9741 0.037 Uiso 0.262(2) 1 calc R . P A 2
C22B C 0.847(2) 0.2336(9) 0.9559(11) 0.0294(12) Uani 0.262(2) 1 d G . P A 2
H22B H 0.9223 0.1875 0.9814 0.035 Uiso 0.262(2) 1 calc R . P A 2
C21B C 0.8643(11) 0.3470(10) 0.9230(7) 0.025(3) Uani 0.262(2) 1 d G . P A 2
H21B H 0.9518 0.3783 0.9259 0.030 Uiso 0.262(2) 1 calc R . P A 2
Br1 Br 0.45439(6) 0.58314(3) 0.35224(3) 0.07242(16) Uani 1 1 d . . . . .
N1 N 0.2913(2) 0.99524(16) 0.68836(13) 0.0217(4) Uani 1 1 d . . . . .
H1 H 0.293(3) 0.956(2) 0.6553(18) 0.026 Uiso 1 1 d R . . . .
N2 N 0.5324(2) 0.97043(17) 0.66507(13) 0.0234(4) Uani 1 1 d . . . . .
H2 H 0.613(3) 0.978(2) 0.6777(18) 0.028 Uiso 1 1 d R . . . .
N3 N 0.5061(2) 0.90591(16) 0.61331(12) 0.0237(4) Uani 1 1 d . . . . .
N4 N 0.7494(2) 0.91057(19) 0.55535(14) 0.0321(5) Uani 1 1 d . . . . .
H4C H 0.7745 0.9517 0.5862 0.038 Uiso 1 1 calc R . . . .
H4D H 0.8135 0.8890 0.5194 0.038 Uiso 1 1 calc R . . . .
C1 C 0.4196(2) 1.01283(18) 0.70357(14) 0.0218(5) Uani 1 1 d . . . . .
C2 C 0.4471(2) 1.0753(2) 0.76468(15) 0.0246(5) Uani 1 1 d . . . . .
H2A H 0.3773 1.1380 0.7604 0.029 Uiso 1 1 calc R . . . .
H2B H 0.5438 1.1058 0.7493 0.029 Uiso 1 1 calc R . . . .
C3 C 0.4350(3) 1.0003(2) 0.85657(16) 0.0331(6) Uani 1 1 d . . . . .
H3C H 0.5077 0.9405 0.8616 0.050 Uiso 1 1 calc GR . . . .
H3D H 0.3401 0.9687 0.8714 0.050 Uiso 1 1 calc GR . . . .
H3E H 0.4496 1.0437 0.8956 0.050 Uiso 1 1 calc GR . . . .
C4 C 0.6123(2) 0.8806(2) 0.56322(15) 0.0247(5) Uani 1 1 d . . . . .
C5 C 0.5749(3) 0.8079(2) 0.51273(15) 0.0258(5) Uani 1 1 d . . . . .
C6 C 0.4358(3) 0.8082(2) 0.49250(16) 0.0297(5) Uani 1 1 d . . . . .
H6 H 0.3654 0.8565 0.5101 0.036 Uiso 1 1 calc R . . . .
C7 C 0.3986(3) 0.7388(2) 0.44711(17) 0.0355(6) Uani 1 1 d . . . . .
H7 H 0.3031 0.7382 0.4345 0.043 Uiso 1 1 calc R . . . .
C8 C 0.5022(4) 0.6711(2) 0.42078(17) 0.0401(7) Uani 1 1 d . . . . .
C9 C 0.6398(4) 0.6666(3) 0.4415(2) 0.0484(8) Uani 1 1 d . . . . .
H9C H 0.7089 0.6171 0.4242 0.058 Uiso 1 1 calc R . . . .
C10 C 0.6763(3) 0.7348(2) 0.48767(19) 0.0384(6) Uani 1 1 d . . . . .
H10 H 0.7710 0.7320 0.5025 0.046 Uiso 1 1 calc R . . . .
B1 B 0.0992(3) 1.1597(2) 0.72954(19) 0.0273(6) Uani 1 1 d . . . . .
H1A H 0.1684 1.2307 0.7243 0.033 Uiso 1 1 calc R . . . .
B2 B 0.1429(3) 1.0327(2) 0.71714(17) 0.0205(5) Uani 1 1 d . . . . .
B3 B 0.0461(3) 1.0522(2) 0.81610(18) 0.0258(6) Uani 1 1 d . . . . .
H3 H 0.0833 1.0478 0.8793 0.031 Uiso 1 1 calc R . . . .
B4 B -0.0794(3) 1.1481(2) 0.7522(2) 0.0299(6) Uani 1 1 d . . . . .
H4 H -0.1432 1.2208 0.7645 0.036 Uiso 1 1 calc R . . . .
B5 B 0.0167(3) 1.1276(2) 0.65359(18) 0.0255(6) Uani 1 1 d . . . . .
H5 H 0.0298 1.1840 0.5869 0.031 Uiso 1 1 calc R . . . .
B6 B 0.0261(3) 0.9255(2) 0.78629(16) 0.0213(5) Uani 1 1 d . . . . .
H6C H 0.0718 0.8448 0.8240 0.026 Uiso 1 1 calc R . . . .
B7 B -0.1312(3) 1.0083(2) 0.81083(19) 0.0268(6) Uani 1 1 d . . . . .
H7C H -0.2120 0.9941 0.8683 0.032 Uiso 1 1 calc R . . . .
B8 B -0.1499(3) 1.0607(2) 0.69584(19) 0.0271(6) Uani 1 1 d . . . . .
H8 H -0.2465 1.0887 0.6609 0.033 Uiso 1 1 calc R . . . .
B9 B 0.0066(3) 0.9792(2) 0.67155(17) 0.0219(5) Uani 1 1 d . . . . .
H9 H 0.0369 0.9414 0.6178 0.026 Uiso 1 1 calc R . . . .
B10 B -0.1314(3) 0.9247(2) 0.74580(18) 0.0240(5) Uani 1 1 d . . . . .
H10C H -0.2017 0.8545 0.7506 0.029 Uiso 1 1 calc R . . . .
C21A C 0.8558(5) 0.3520(4) 0.9567(3) 0.0255(10) Uani 0.738(2) 1 d . . P A 1
H21A H 0.9360 0.3828 0.9704 0.031 Uiso 0.738(2) 1 calc R . P A 1
C13A C 0.5999(4) 0.6172(3) 0.7509(2) 0.0229(9) Uani 0.738(2) 1 d . . P A 1
H13A H 0.6743 0.5817 0.7232 0.027 Uiso 0.738(2) 1 calc R . P A 1
C17A C 0.7692(7) 0.6989(5) 1.1204(4) 0.0347(13) Uani 0.738(2) 1 d . . P A 1
H17A H 0.7733 0.7270 1.1679 0.042 Uiso 0.738(2) 1 calc R . P A 1
C25A C 0.6320(6) 0.3750(6) 0.8964(4) 0.0278(11) Uani 0.738(2) 1 d . . P A 1
H25A H 0.5580 0.4215 0.8695 0.033 Uiso 0.738(2) 1 calc R . P A 1
C11A C 0.3683(4) 0.7085(4) 0.7520(2) 0.0264(10) Uani 0.738(2) 1 d . . P A 1
H11A H 0.2835 0.7331 0.7255 0.032 Uiso 0.738(2) 1 calc R . P A 1
C15A C 0.7835(5) 0.7302(4) 0.9665(3) 0.0239(8) Uani 0.738(2) 1 d . . P A 1
H15A H 0.7968 0.7784 0.9102 0.029 Uiso 0.738(2) 1 calc R . P A 1
C19A C 0.7439(4) 0.5461(4) 1.0626(3) 0.0237(8) Uani 0.738(2) 1 d . . P A 1
H19A H 0.7286 0.4699 1.0706 0.028 Uiso 0.738(2) 1 calc R . P A 1
C23A C 0.7308(11) 0.1937(5) 0.9540(7) 0.0310(8) Uani 0.738(2) 1 d . . P A 1
H23A H 0.7255 0.1158 0.9660 0.037 Uiso 0.738(2) 1 calc R . P A 1
C12A C 0.4762(4) 0.6551(4) 0.7129(3) 0.0274(10) Uani 0.738(2) 1 d . . P A 1
H12A H 0.4653 0.6442 0.6591 0.033 Uiso 0.738(2) 1 calc R . P A 1
C14A C 0.7626(4) 0.6178(3) 0.9798(2) 0.0209(6) Uani 0.738(2) 1 d . . P A 1
C16A C 0.7846(10) 0.7708(8) 1.0372(3) 0.0316(16) Uani 0.738(2) 1 d . . P A 1
H16A H 0.7959 0.8476 1.0289 0.038 Uiso 0.738(2) 1 calc R . P A 1
C18A C 0.7478(9) 0.5859(7) 1.1338(4) 0.0290(13) Uani 0.738(2) 1 d . . P A 1
H18A H 0.7361 0.5372 1.1901 0.035 Uiso 0.738(2) 1 calc R . P A 1
C20A C 0.7477(4) 0.4213(3) 0.9171(2) 0.0208(7) Uani 0.738(2) 1 d . . P A 1
C22A C 0.8459(7) 0.2387(4) 0.9760(3) 0.0294(12) Uani 0.738(2) 1 d . . P A 1
H22A H 0.9181 0.1915 1.0043 0.035 Uiso 0.738(2) 1 calc R . P A 1
C24A C 0.6244(8) 0.2615(7) 0.9150(8) 0.0330(7) Uani 0.738(2) 1 d . . P A 1
H24A H 0.5452 0.2301 0.9008 0.040 Uiso 0.738(2) 1 calc R . P A 1
P1A P 0.76318(8) 0.56873(6) 0.88717(5) 0.0190(2) Uani 0.738(2) 1 d . . P A 1
C1A C 0.9362(3) 0.6056(3) 0.8273(2) 0.0223(7) Uani 0.738(2) 1 d . . P A 1
H1AA H 0.9489 0.6850 0.8209 0.027 Uiso 0.738(2) 1 calc R . P A 1
H1AB H 1.0099 0.5636 0.8629 0.027 Uiso 0.738(2) 1 calc R . P A 1
C2A C 0.9675(3) 0.5877(3) 0.7398(2) 0.0220(6) Uani 0.738(2) 1 d . . P A 1
C3A C 1.0022(6) 0.6791(5) 0.6705(4) 0.0258(12) Uani 0.738(2) 1 d . . P A 1
H3A H 0.9982 0.7509 0.6785 0.031 Uiso 0.738(2) 1 calc R . P A 1
C4A C 1.0423(6) 0.6659(4) 0.5902(3) 0.0309(10) Uani 0.738(2) 1 d . . P A 1
H4A H 1.0660 0.7288 0.5433 0.037 Uiso 0.738(2) 1 calc R . P A 1
C5A C 1.0481(5) 0.5623(5) 0.5775(3) 0.0332(12) Uani 0.738(2) 1 d . . P A 1
H5AA H 1.0768 0.5534 0.5223 0.040 Uiso 0.738(2) 1 calc R . P A 1
C6A C 1.0115(6) 0.4706(5) 0.6463(3) 0.0315(7) Uani 0.738(2) 1 d . . P A 1
H6A H 1.0136 0.3992 0.6377 0.038 Uiso 0.738(2) 1 calc R . P A 1
C7A C 0.9722(4) 0.4830(3) 0.7270(2) 0.0251(7) Uani 0.738(2) 1 d . . P A 1
H7A H 0.9485 0.4201 0.7738 0.030 Uiso 0.738(2) 1 calc R . P A 1
C8A C 0.6138(4) 0.6319(3) 0.8308(2) 0.0175(8) Uani 0.738(2) 1 d . . P A 1
C9A C 0.5055(4) 0.6868(3) 0.8698(3) 0.0225(9) Uani 0.738(2) 1 d . . P A 1
H9A H 0.5151 0.6972 0.9239 0.027 Uiso 0.738(2) 1 calc R . P A 1
C10A C 0.3836(4) 0.7262(4) 0.8296(2) 0.0252(9) Uani 0.738(2) 1 d . . P A 1
H10A H 0.3110 0.7652 0.8555 0.030 Uiso 0.738(2) 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1B C1B 1.812(10) . ?
P1B C8B 1.772(10) . ?
P1B C14B 1.795(7) . ?
P1B C20B 1.813(11) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.536(14) . ?
C2B C3B 1.419(19) . ?
C2B C7B 1.38(2) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.34(3) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.36(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.29(3) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.32(2) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.3900 . ?
C8B C13B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.3900 . ?
C10B H10B 0.9500 . ?
C10B C11B 1.3900 . ?
C11B H11B 0.9500 . ?
C11B C12B 1.3900 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C19B 1.3900 . ?
C14B C15B 1.3900 . ?
C19B H19B 0.9500 . ?
C19B C18B 1.3900 . ?
C18B H18B 0.9500 . ?
C18B C17B 1.3900 . ?
C17B H17B 0.9500 . ?
C17B C16B 1.3900 . ?
C16B H16B 0.9500 . ?
C16B C15B 1.3900 . ?
C15B H15B 0.9500 . ?
C20B C25B 1.3900 . ?
C20B C21B 1.3900 . ?
C25B H25B 0.9500 . ?
C25B C24B 1.3900 . ?
C24B H24B 0.9500 . ?
C24B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
C23B C22B 1.3900 . ?
C22B H22B 0.9500 . ?
C22B C21B 1.3900 . ?
C21B H21B 0.9500 . ?
Br1 C8 1.897(3) . ?
N1 H1 0.83(3) . ?
N1 C1 1.310(3) . ?
N1 B2 1.516(3) . ?
N2 H2 0.83(3) . ?
N2 N3 1.385(3) . ?
N2 C1 1.335(3) . ?
N3 C4 1.303(3) . ?
N4 H4C 0.8800 . ?
N4 H4D 0.8800 . ?
N4 C4 1.353(3) . ?
C1 C2 1.495(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.530(3) . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C4 C5 1.482(3) . ?
C5 C6 1.393(3) . ?
C5 C10 1.397(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(4) . ?
C8 C9 1.375(5) . ?
C9 H9C 0.9500 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9500 . ?
B1 H1A 1.1200 . ?
B1 B2 1.692(4) . ?
B1 B3 1.710(4) . ?
B1 B4 1.690(4) . ?
B1 B5 1.699(4) . ?
B2 B3 1.839(4) . ?
B2 B5 1.830(4) . ?
B2 B6 1.829(4) . ?
B2 B9 1.817(3) . ?
B3 H3 1.1200 . ?
B3 B4 1.834(4) . ?
B3 B6 1.827(4) . ?
B3 B7 1.816(4) . ?
B4 H4 1.1200 . ?
B4 B5 1.835(4) . ?
B4 B7 1.818(4) . ?
B4 B8 1.826(4) . ?
B5 H5 1.1200 . ?
B5 B8 1.800(4) . ?
B5 B9 1.817(4) . ?
B6 H6C 1.1200 . ?
B6 B7 1.834(4) . ?
B6 B9 1.838(4) . ?
B6 B10 1.702(3) . ?
B7 H7C 1.1200 . ?
B7 B8 1.840(4) . ?
B7 B10 1.702(4) . ?
B8 H8 1.1200 . ?
B8 B9 1.818(4) . ?
B8 B10 1.686(4) . ?
B9 H9 1.1200 . ?
B9 B10 1.706(4) . ?
B10 H10C 1.1200 . ?
C21A H21A 0.9500 . ?
C21A C20A 1.397(5) . ?
C21A C22A 1.380(5) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.385(5) . ?
C13A C8A 1.397(5) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.403(9) . ?
C17A C18A 1.404(9) . ?
C25A H25A 0.9500 . ?
C25A C20A 1.390(5) . ?
C25A C24A 1.382(5) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.382(5) . ?
C11A C10A 1.380(5) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.395(5) . ?
C15A C16A 1.397(8) . ?
C19A H19A 0.9500 . ?
C19A C14A 1.398(6) . ?
C19A C18A 1.403(6) . ?
C23A H23A 0.9500 . ?
C23A C22A 1.386(6) . ?
C23A C24A 1.372(5) . ?
C12A H12A 0.9500 . ?
C14A P1A 1.798(3) . ?
C16A H16A 0.9500 . ?
C18A H18A 0.9500 . ?
C20A P1A 1.794(4) . ?
C22A H22A 0.9500 . ?
C24A H24A 0.9500 . ?
P1A C1A 1.817(3) . ?
P1A C8A 1.798(4) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.509(4) . ?
C2A C3A 1.393(6) . ?
C2A C7A 1.393(5) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.381(6) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.379(5) . ?
C5A H5AA 0.9500 . ?
C5A C6A 1.394(5) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.383(5) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.395(4) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.389(5) . ?
C10A H10A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1B P1B C20B 111.5(4) . . ?
C8B P1B C1B 114.0(5) . . ?
C8B P1B C14B 109.0(5) . . ?
C8B P1B C20B 108.0(5) . . ?
C14B P1B C1B 105.4(4) . . ?
C14B P1B C20B 108.9(4) . . ?
P1B C1B H1BA 107.5 . . ?
P1B C1B H1BB 107.5 . . ?
H1BA C1B H1BB 107.0 . . ?
C2B C1B P1B 119.1(6) . . ?
C2B C1B H1BA 107.5 . . ?
C2B C1B H1BB 107.5 . . ?
C3B C2B C1B 118.3(11) . . ?
C7B C2B C1B 122.9(11) . . ?
C7B C2B C3B 118.4(13) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120(2) . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.6 . . ?
C3B C4B C5B 119(3) . . ?
C5B C4B H4B 120.6 . . ?
C4B C5B H5B 120.2 . . ?
C6B C5B C4B 120(3) . . ?
C6B C5B H5B 120.2 . . ?
C5B C6B H6B 117.0 . . ?
C5B C6B C7B 126(3) . . ?
C7B C6B H6B 117.0 . . ?
C2B C7B H7B 121.5 . . ?
C6B C7B C2B 117(2) . . ?
C6B C7B H7B 121.5 . . ?
C9B C8B P1B 118.6(7) . . ?
C9B C8B C13B 120.0 . . ?
C13B C8B P1B 120.9(7) . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C8B C13B H13B 120.0 . . ?
C12B C13B C8B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C19B C14B P1B 119.5(5) . . ?
C19B C14B C15B 120.0 . . ?
C15B C14B P1B 120.4(5) . . ?
C14B C19B H19B 120.0 . . ?
C18B C19B C14B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C25B C20B P1B 120.4(8) . . ?
C25B C20B C21B 120.0 . . ?
C21B C20B P1B 118.9(8) . . ?
C20B C25B H25B 120.0 . . ?
C24B C25B C20B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C1 N1 H1 112.2(19) . . ?
C1 N1 B2 133.5(2) . . ?
B2 N1 H1 114.2(19) . . ?
N3 N2 H2 124(2) . . ?
C1 N2 H2 119(2) . . ?
C1 N2 N3 117.39(19) . . ?
C4 N3 N2 118.32(19) . . ?
H4C N4 H4D 120.0 . . ?
C4 N4 H4C 120.0 . . ?
C4 N4 H4D 120.0 . . ?
N1 C1 N2 119.1(2) . . ?
N1 C1 C2 123.3(2) . . ?
N2 C1 C2 117.6(2) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.0(2) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3C 109.5 . . ?
C2 C3 H3D 109.5 . . ?
C2 C3 H3E 109.5 . . ?
H3C C3 H3D 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
N3 C4 N4 127.0(2) . . ?
N3 C4 C5 114.4(2) . . ?
N4 C4 C5 118.5(2) . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 C10 118.7(2) . . ?
C10 C5 C4 120.9(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 Br1 118.8(2) . . ?
C7 C8 C9 121.9(3) . . ?
C9 C8 Br1 119.3(2) . . ?
C8 C9 H9C 120.4 . . ?
C8 C9 C10 119.3(3) . . ?
C10 C9 H9C 120.4 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
B2 B1 H1A 130.2 . . ?
B2 B1 B3 65.44(16) . . ?
B2 B1 B5 65.34(16) . . ?
B3 B1 H1A 130.2 . . ?
B4 B1 H1A 130.2 . . ?
B4 B1 B2 99.58(19) . . ?
B4 B1 B3 65.29(17) . . ?
B4 B1 B5 65.60(17) . . ?
B5 B1 H1A 130.1 . . ?
B5 B1 B3 99.77(19) . . ?
N1 B2 B1 124.9(2) . . ?
N1 B2 B3 137.2(2) . . ?
N1 B2 B5 128.6(2) . . ?
N1 B2 B6 116.73(18) . . ?
N1 B2 B9 111.59(19) . . ?
B1 B2 B3 57.76(15) . . ?
B1 B2 B5 57.51(15) . . ?
B1 B2 B6 112.77(19) . . ?
B1 B2 B9 112.76(18) . . ?
B5 B2 B3 90.54(17) . . ?
B6 B2 B3 59.74(14) . . ?
B6 B2 B5 102.13(17) . . ?
B9 B2 B3 102.44(17) . . ?
B9 B2 B5 59.77(14) . . ?
B9 B2 B6 60.56(14) . . ?
B1 B3 B2 56.80(15) . . ?
B1 B3 H3 118.7 . . ?
B1 B3 B4 56.82(15) . . ?
B1 B3 B6 112.02(19) . . ?
B1 B3 B7 111.9(2) . . ?
B2 B3 H3 131.4 . . ?
B4 B3 B2 89.35(17) . . ?
B4 B3 H3 131.4 . . ?
B6 B3 B2 59.86(14) . . ?
B6 B3 H3 120.2 . . ?
B6 B3 B4 101.89(18) . . ?
B7 B3 B2 101.79(18) . . ?
B7 B3 H3 120.3 . . ?
B7 B3 B4 59.75(15) . . ?
B7 B3 B6 60.48(14) . . ?
B1 B4 B3 57.89(16) . . ?
B1 B4 H4 118.0 . . ?
B1 B4 B5 57.44(15) . . ?
B1 B4 B7 112.8(2) . . ?
B1 B4 B8 111.7(2) . . ?
B3 B4 H4 130.8 . . ?
B3 B4 B5 90.53(17) . . ?
B5 B4 H4 131.1 . . ?
B7 B4 B3 59.63(15) . . ?
B7 B4 H4 120.1 . . ?
B7 B4 B5 102.03(18) . . ?
B7 B4 B8 60.64(16) . . ?
B8 B4 B3 101.75(18) . . ?
B8 B4 H4 120.9 . . ?
B8 B4 B5 58.88(15) . . ?
B1 B5 B2 57.15(14) . . ?
B1 B5 B4 56.96(16) . . ?
B1 B5 H5 118.2 . . ?
B1 B5 B8 112.6(2) . . ?
B1 B5 B9 112.41(19) . . ?
B2 B5 B4 89.57(17) . . ?
B2 B5 H5 131.4 . . ?
B4 B5 H5 131.0 . . ?
B8 B5 B2 101.78(18) . . ?
B8 B5 B4 60.31(16) . . ?
B8 B5 H5 120.1 . . ?
B8 B5 B9 60.34(14) . . ?
B9 B5 B2 59.75(14) . . ?
B9 B5 B4 102.29(18) . . ?
B9 B5 H5 120.2 . . ?
B2 B6 H6C 120.7 . . ?
B2 B6 B7 101.45(17) . . ?
B2 B6 B9 59.39(13) . . ?
B3 B6 B2 60.40(14) . . ?
B3 B6 H6C 120.3 . . ?
B3 B6 B7 59.46(14) . . ?
B3 B6 B9 102.07(17) . . ?
B7 B6 H6C 131.2 . . ?
B7 B6 B9 90.18(17) . . ?
B9 B6 H6C 130.9 . . ?
B10 B6 B2 111.99(18) . . ?
B10 B6 B3 112.25(18) . . ?
B10 B6 H6C 118.2 . . ?
B10 B6 B7 57.38(15) . . ?
B10 B6 B9 57.47(14) . . ?
B3 B7 B4 60.62(15) . . ?
B3 B7 B6 60.06(14) . . ?
B3 B7 H7C 119.9 . . ?
B3 B7 B8 101.93(18) . . ?
B4 B7 B6 102.22(18) . . ?
B4 B7 H7C 120.1 . . ?
B4 B7 B8 59.90(16) . . ?
B6 B7 H7C 131.1 . . ?
B6 B7 B8 89.31(17) . . ?
B8 B7 H7C 131.6 . . ?
B10 B7 B3 112.82(19) . . ?
B10 B7 B4 112.3(2) . . ?
B10 B7 B6 57.40(14) . . ?
B10 B7 H7C 118.2 . . ?
B10 B7 B8 56.69(15) . . ?
B4 B8 B7 59.45(16) . . ?
B4 B8 H8 120.2 . . ?
B5 B8 B4 60.81(16) . . ?
B5 B8 B7 102.56(18) . . ?
B5 B8 H8 119.5 . . ?
B5 B8 B9 60.30(14) . . ?
B7 B8 H8 131.1 . . ?
B9 B8 B4 102.62(17) . . ?
B9 B8 B7 90.66(17) . . ?
B9 B8 H8 130.5 . . ?
B10 B8 B4 112.7(2) . . ?
B10 B8 B5 113.81(19) . . ?
B10 B8 B7 57.52(15) . . ?
B10 B8 H8 117.5 . . ?
B10 B8 B9 58.14(15) . . ?
B2 B9 B5 60.48(14) . . ?
B2 B9 B6 60.05(14) . . ?
B2 B9 B8 101.60(18) . . ?
B2 B9 H9 120.2 . . ?
B5 B9 B6 102.27(17) . . ?
B5 B9 B8 59.35(14) . . ?
B5 B9 H9 120.4 . . ?
B6 B9 H9 130.8 . . ?
B8 B9 B6 89.85(17) . . ?
B8 B9 H9 131.5 . . ?
B10 B9 B2 112.40(19) . . ?
B10 B9 B5 111.94(19) . . ?
B10 B9 B6 57.25(14) . . ?
B10 B9 B8 57.04(15) . . ?
B10 B9 H9 118.4 . . ?
B6 B10 B9 65.29(15) . . ?
B6 B10 H10C 130.4 . . ?
B7 B10 B6 65.22(16) . . ?
B7 B10 B9 99.51(19) . . ?
B7 B10 H10C 130.0 . . ?
B8 B10 B6 99.32(18) . . ?
B8 B10 B7 65.79(17) . . ?
B8 B10 B9 64.81(16) . . ?
B8 B10 H10C 130.3 . . ?
B9 B10 H10C 130.5 . . ?
C20A C21A H21A 120.1 . . ?
C22A C21A H21A 120.1 . . ?
C22A C21A C20A 119.9(4) . . ?
C12A C13A H13A 120.5 . . ?
C12A C13A C8A 119.0(3) . . ?
C8A C13A H13A 120.5 . . ?
C16A C17A H17A 119.8 . . ?
C16A C17A C18A 120.5(6) . . ?
C18A C17A H17A 119.8 . . ?
C20A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C24A C25A C20A 120.1(3) . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0(3) . . ?
C14A C15A H15A 120.4 . . ?
C14A C15A C16A 119.1(5) . . ?
C16A C15A H15A 120.4 . . ?
C14A C19A H19A 119.8 . . ?
C14A C19A C18A 120.5(5) . . ?
C18A C19A H19A 119.8 . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A H23A 119.9 . . ?
C24A C23A C22A 120.2(3) . . ?
C13A C12A H12A 119.5 . . ?
C11A C12A C13A 121.1(3) . . ?
C11A C12A H12A 119.5 . . ?
C15A C14A C19A 120.8(4) . . ?
C15A C14A P1A 117.7(3) . . ?
C19A C14A P1A 121.5(3) . . ?
C17A C16A H16A 119.8 . . ?
C15A C16A C17A 120.4(8) . . ?
C15A C16A H16A 119.8 . . ?
C17A C18A H18A 120.6 . . ?
C19A C18A C17A 118.7(7) . . ?
C19A C18A H18A 120.6 . . ?
C21A C20A P1A 120.3(3) . . ?
C25A C20A C21A 119.4(3) . . ?
C25A C20A P1A 120.1(3) . . ?
C21A C22A C23A 120.1(3) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C25A C24A H24A 119.9 . . ?
C23A C24A C25A 120.3(3) . . ?
C23A C24A H24A 119.9 . . ?
C14A P1A C1A 104.66(16) . . ?
C20A P1A C14A 111.04(16) . . ?
C20A P1A C1A 109.35(15) . . ?
C20A P1A C8A 108.74(17) . . ?
C8A P1A C14A 108.67(15) . . ?
C8A P1A C1A 114.36(15) . . ?
P1A C1A H1AA 107.5 . . ?
P1A C1A H1AB 107.5 . . ?
H1AA C1A H1AB 107.0 . . ?
C2A C1A P1A 119.1(2) . . ?
C2A C1A H1AA 107.5 . . ?
C2A C1A H1AB 107.5 . . ?
C3A C2A C1A 118.2(3) . . ?
C7A C2A C1A 122.5(3) . . ?
C7A C2A C3A 119.2(3) . . ?
C2A C3A H3A 119.8 . . ?
C4A C3A C2A 120.4(4) . . ?
C4A C3A H3A 119.8 . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A C3A 120.5(4) . . ?
C5A C4A H4A 119.8 . . ?
C4A C5A H5AA 120.3 . . ?
C4A C5A C6A 119.4(3) . . ?
C6A C5A H5AA 120.3 . . ?
C5A C6A H6A 119.8 . . ?
C7A C6A C5A 120.4(3) . . ?
C7A C6A H6A 119.8 . . ?
C2A C7A H7A 120.0 . . ?
C6A C7A C2A 120.1(3) . . ?
C6A C7A H7A 120.0 . . ?
C13A C8A P1A 119.7(3) . . ?
C9A C8A C13A 119.9(3) . . ?
C9A C8A P1A 120.1(3) . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0(3) . . ?
C10A C9A H9A 120.0 . . ?
C11A C10A C9A 119.9(3) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?

_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_phch2pph3_3c
_database_code_depnum_ccdc_archive 'CCDC 1563797'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_audit_creation_date             2017-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 P, C11 H25 B10 N4 O'
_chemical_formula_sum            'C36 H47 B10 N4 O P'
_chemical_formula_weight         690.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'B10 P C36 N3 O H40'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   12.0810(5)
_cell_length_b                   13.0655(4)
_cell_length_c                   13.4841(7)
_cell_angle_alpha                74.598(3)
_cell_angle_beta                 68.135(4)
_cell_angle_gamma                85.169(3)
_cell_volume                     1904.08(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8567
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0370
_cell_measurement_theta_min      3.4730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25940
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.497
_diffrn_reflns_theta_min         3.509
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   33.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   38.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -44.00   29.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   38.0000  150.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega   56.00   82.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  -99.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   55.00  106.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
  5 omega  111.00  144.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
  6 omega   91.00  121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
  7 omega   83.00  120.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
  8 omega   88.00  121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
  9 omega   73.00   99.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   69.00   95.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega  140.00  165.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega  127.00  164.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
 13 omega  152.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega  111.00  137.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   86.00  169.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -60.0000 83

#__ type_ start__ end____ width___ exp.time_
 16 omega  104.00  153.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
 17 omega  101.00  127.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  178.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   94.00  120.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega  132.00  162.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
 20 omega   65.00  116.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
 21 omega   84.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000 -120.0000 44

#__ type_ start__ end____ width___ exp.time_
 22 omega   73.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   59.00   96.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 24 omega   51.00  106.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
 25 omega   42.00   73.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 26 omega   37.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 27 omega   41.00  133.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
 28 omega   67.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
 29 omega   88.00  121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
 30 omega   61.00  140.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
 31 omega   59.00  100.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 32 omega   49.00   79.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 33 omega   40.00   65.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 34 omega   45.00   72.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 35 omega   37.00   82.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
 36 omega   39.00  111.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   60.0000 72

#__ type_ start__ end____ width___ exp.time_
 37 omega   43.00   97.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
 38 omega -115.00  -14.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -57.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
 39 omega -115.00  -38.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  178.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
 40 omega  -58.00  -13.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -57.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
 41 omega  -91.00  -64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -57.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 42 omega -111.00  -18.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -38.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
 43 omega  -69.00   33.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   77.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
 44 omega    5.00   32.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   90.0000  -23.8483 27

#__ type_ start__ end____ width___ exp.time_
 45 omega    5.00   30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   89.0000  163.5919 25

#__ type_ start__ end____ width___ exp.time_
 46 omega   11.00   36.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   84.0000   60.2839 25

#__ type_ start__ end____ width___ exp.time_
 47 omega   13.00   38.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000 -114.1881 25

#__ type_ start__ end____ width___ exp.time_
 48 omega   20.00   45.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000   69.7880 25

#__ type_ start__ end____ width___ exp.time_
 49 omega   21.00   46.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   79.0000  -37.4739 25

#__ type_ start__ end____ width___ exp.time_
 50 omega   20.00   45.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000  -97.1398 25

#__ type_ start__ end____ width___ exp.time_
 51 omega   31.00   57.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   74.0000 -179.2064 26

#__ type_ start__ end____ width___ exp.time_
 52 omega   34.00   60.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000   36.4626 26

#__ type_ start__ end____ width___ exp.time_
 53 omega   34.00   66.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000   83.4484 32

#__ type_ start__ end____ width___ exp.time_
 54 omega   33.00   58.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000  -84.2765 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0004195000
_diffrn_orient_matrix_UB_12      0.0255628000
_diffrn_orient_matrix_UB_13      -0.1184460000
_diffrn_orient_matrix_UB_21      -0.1363629000
_diffrn_orient_matrix_UB_22      -0.0167330000
_diffrn_orient_matrix_UB_23      0.0465090000
_diffrn_orient_matrix_UB_31      -0.0170252000
_diffrn_orient_matrix_UB_32      0.1184425000
_diffrn_orient_matrix_UB_33      -0.0011522000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6061
_reflns_number_total             7538
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.024
_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)+(0.0700P)²+0.7151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1309
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups, All
  N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C19A(H19A), C7A(H7AA), C9A(H9AA), C15A(H15A), C3A(H3AA), C17A(H17A),
 C25A(H25A), C23A(H23A), C13A(H13A), C16A(H16A), C24A(H24A), C18A(H18A),
 C6A(H6AA), C22A(H22A), C4A(H4AA), C12A(H12A), C21A(H21A), C5A(H5A), C10A(H10B),
  C11A(H11D), N1(H1), N2(H2), C7(H7), C6(H6), C10(H10), C9(H9)
2.c X=CH2 refined with riding coordinates:
 N4(H4A,H4B)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C11(H11A,H11B,H11C)
2.e Boron cage BH refined with riding coordinates:
 B5(H5), B7(H7A), B9(H9A), B6(H6A), B3(H3), B1(H1A), B10(H10A), B8(H8), B4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
P1A P 0.73021(4) 0.26010(3) 0.33437(4) 0.01632(11) Uani 1 1 d . . . . .
C2A C 0.96218(15) 0.32054(13) 0.26077(15) 0.0192(3) Uani 1 1 d . . . . .
C20A C 0.70187(15) 0.39717(13) 0.33551(16) 0.0200(4) Uani 1 1 d . . . . .
C1A C 0.87688(15) 0.23210(12) 0.34263(15) 0.0175(3) Uani 1 1 d . . . . .
H1AA H 0.8730 0.2276 0.4183 0.021 Uiso 1 1 calc R . . . .
H1AB H 0.9050 0.1633 0.3251 0.021 Uiso 1 1 calc R . . . .
C8A C 0.72748(16) 0.23509(13) 0.21084(15) 0.0196(3) Uani 1 1 d . . . . .
C19A C 0.50173(17) 0.18303(15) 0.44139(17) 0.0258(4) Uani 1 1 d . . . . .
H19A H 0.4920 0.2193 0.3741 0.031 Uiso 1 1 calc R . . . .
C14A C 0.61344(16) 0.18277(13) 0.45028(15) 0.0195(3) Uani 1 1 d . . . . .
C7A C 1.01523(16) 0.32129(14) 0.14957(16) 0.0239(4) Uani 1 1 d . . . . .
H7AA H 1.0037 0.2626 0.1252 0.029 Uiso 1 1 calc R . . . .
C9A C 0.79406(16) 0.15172(14) 0.17091(16) 0.0230(4) Uani 1 1 d . . . . .
H9AA H 0.8436 0.1110 0.2069 0.028 Uiso 1 1 calc R . . . .
C15A C 0.62776(17) 0.13029(13) 0.54930(16) 0.0226(4) Uani 1 1 d . . . . .
H15A H 0.7035 0.1291 0.5559 0.027 Uiso 1 1 calc R . . . .
C3A C 0.98239(17) 0.40594(14) 0.29569(17) 0.0253(4) Uani 1 1 d . . . . .
H3AA H 0.9487 0.4051 0.3718 0.030 Uiso 1 1 calc R . . . .
C17A C 0.41909(17) 0.07972(14) 0.62857(18) 0.0283(4) Uani 1 1 d . . . . .
H17A H 0.3527 0.0446 0.6898 0.034 Uiso 1 1 calc R . . . .
C25A C 0.74662(18) 0.47798(14) 0.23894(17) 0.0263(4) Uani 1 1 d . . . . .
H25A H 0.7825 0.4612 0.1695 0.032 Uiso 1 1 calc R . . . .
C23A C 0.68648(18) 0.60706(15) 0.3465(2) 0.0310(5) Uani 1 1 d . . . . .
H23A H 0.6803 0.6790 0.3503 0.037 Uiso 1 1 calc R . . . .
C13A C 0.65259(18) 0.29331(15) 0.15902(17) 0.0270(4) Uani 1 1 d . . . . .
H13A H 0.6062 0.3490 0.1866 0.032 Uiso 1 1 calc R . . . .
C16A C 0.52940(18) 0.07969(14) 0.63815(17) 0.0273(4) Uani 1 1 d . . . . .
H16A H 0.5380 0.0447 0.7062 0.033 Uiso 1 1 calc R . . . .
C24A C 0.73850(19) 0.58309(15) 0.24463(19) 0.0312(4) Uani 1 1 d . . . . .
H24A H 0.7684 0.6385 0.1790 0.037 Uiso 1 1 calc R . . . .
C18A C 0.40556(17) 0.13099(15) 0.52968(18) 0.0291(4) Uani 1 1 d . . . . .
H18A H 0.3302 0.1303 0.5228 0.035 Uiso 1 1 calc R . . . .
C6A C 1.08514(18) 0.40772(16) 0.07408(18) 0.0312(4) Uani 1 1 d . . . . .
H6AA H 1.1213 0.4078 -0.0017 0.037 Uiso 1 1 calc R . . . .
C22A C 0.64376(18) 0.52683(16) 0.44238(19) 0.0311(4) Uani 1 1 d . . . . .
H22A H 0.6098 0.5437 0.5119 0.037 Uiso 1 1 calc R . . . .
C4A C 1.05165(19) 0.49255(15) 0.2197(2) 0.0326(5) Uani 1 1 d . . . . .
H4AA H 1.0642 0.5510 0.2439 0.039 Uiso 1 1 calc R . . . .
C12A C 0.6465(2) 0.26902(17) 0.06682(18) 0.0332(5) Uani 1 1 d . . . . .
H12A H 0.5961 0.3086 0.0312 0.040 Uiso 1 1 calc R . . . .
C21A C 0.65047(17) 0.42163(15) 0.43719(17) 0.0252(4) Uani 1 1 d . . . . .
H21A H 0.6200 0.3665 0.5029 0.030 Uiso 1 1 calc R . . . .
C5A C 1.10221(19) 0.49360(15) 0.1090(2) 0.0345(5) Uani 1 1 d . . . . .
H5A H 1.1486 0.5532 0.0570 0.041 Uiso 1 1 calc R . . . .
C10A C 0.78712(19) 0.12900(16) 0.07833(18) 0.0309(4) Uani 1 1 d . . . . .
H10B H 0.8330 0.0732 0.0504 0.037 Uiso 1 1 calc R . . . .
C11A C 0.7136(2) 0.18727(17) 0.02646(17) 0.0334(5) Uani 1 1 d . . . . .
H11D H 0.7091 0.1713 -0.0367 0.040 Uiso 1 1 calc R . . . .
N1 N 0.12196(13) 0.18153(10) 0.42727(12) 0.0186(3) Uani 1 1 d . . . . .
H1 H 0.1053 0.1310 0.4027 0.022 Uiso 1 1 calc R . . . .
O1 O 0.69002(13) 0.77722(11) 0.00922(12) 0.0322(3) Uani 1 1 d . . . . .
N3 N 0.33400(13) 0.39786(11) 0.30775(13) 0.0213(3) Uani 1 1 d . . . . .
N2 N 0.23788(13) 0.32881(11) 0.38257(13) 0.0197(3) Uani 1 1 d . . . . .
H2 H 0.1984 0.3389 0.4487 0.024 Uiso 1 1 calc R . . . .
C4 C 0.31024(15) 0.49750(13) 0.30531(15) 0.0197(3) Uani 1 1 d . . . . .
C8 C 0.59262(17) 0.71669(14) 0.08120(16) 0.0236(4) Uani 1 1 d . . . . .
C5 C 0.40564(15) 0.57508(13) 0.22685(15) 0.0201(4) Uani 1 1 d . . . . .
C7 C 0.58447(16) 0.61762(13) 0.06266(15) 0.0220(4) Uani 1 1 d . . . . .
H7 H 0.6426 0.5981 0.0006 0.026 Uiso 1 1 calc R . . . .
N4 N 0.20888(14) 0.53430(11) 0.37056(14) 0.0248(3) Uani 1 1 d . . . . .
H4A H 0.1522 0.4895 0.4198 0.030 Uiso 1 1 calc R . . . .
H4B H 0.1996 0.6030 0.3638 0.030 Uiso 1 1 calc R . . . .
C6 C 0.49195(15) 0.54819(13) 0.13455(15) 0.0194(3) Uani 1 1 d . . . . .
H6 H 0.4868 0.4812 0.1212 0.023 Uiso 1 1 calc R . . . .
C10 C 0.41238(17) 0.67535(14) 0.24188(16) 0.0258(4) Uani 1 1 d . . . . .
H10 H 0.3527 0.6959 0.3023 0.031 Uiso 1 1 calc R . . . .
C1 C 0.20646(15) 0.24907(12) 0.35433(15) 0.0180(3) Uani 1 1 d . . . . .
C9 C 0.50520(18) 0.74609(14) 0.16979(17) 0.0274(4) Uani 1 1 d . . . . .
H9 H 0.5086 0.8142 0.1813 0.033 Uiso 1 1 calc R . . . .
C2 C 0.26797(16) 0.23682(13) 0.23898(15) 0.0215(4) Uani 1 1 d . . . . .
H2A H 0.3173 0.3011 0.1923 0.026 Uiso 1 1 calc R . . . .
H2B H 0.2075 0.2299 0.2077 0.026 Uiso 1 1 calc R . . . .
B5 B -0.10580(17) 0.21327(14) 0.61676(16) 0.0181(4) Uani 1 1 d . . . . .
H5 H -0.1733 0.2558 0.5826 0.022 Uiso 1 1 calc R . . . .
B7 B -0.01785(18) 0.08899(15) 0.77889(17) 0.0206(4) Uani 1 1 d . . . . .
H7A H -0.0068 0.0621 0.8607 0.025 Uiso 1 1 calc R . . . .
B9 B -0.06969(17) 0.07697(14) 0.61156(17) 0.0173(4) Uani 1 1 d . . . . .
H9A H -0.0997 0.0404 0.5593 0.021 Uiso 1 1 calc R . . . .
B2 B 0.04871(17) 0.17745(14) 0.54776(17) 0.0177(4) Uani 1 1 d . . . . .
B6 B 0.06627(17) 0.05818(14) 0.64626(17) 0.0176(4) Uani 1 1 d . . . . .
H6A H 0.1455 0.0066 0.6214 0.021 Uiso 1 1 calc R . . . .
B3 B 0.08538(18) 0.18662(15) 0.66653(17) 0.0200(4) Uani 1 1 d . . . . .
H3 H 0.1705 0.2076 0.6722 0.024 Uiso 1 1 calc R . . . .
B1 B 0.01334(18) 0.28449(14) 0.60226(17) 0.0199(4) Uani 1 1 d . . . . .
H1A H 0.0375 0.3705 0.5625 0.024 Uiso 1 1 calc R . . . .
B10 B -0.06655(18) -0.00163(14) 0.73319(17) 0.0195(4) Uani 1 1 d . . . . .
H10A H -0.0901 -0.0879 0.7721 0.023 Uiso 1 1 calc R . . . .
B8 B -0.15295(18) 0.10805(14) 0.74375(17) 0.0193(4) Uani 1 1 d . . . . .
H8 H -0.2496 0.0965 0.7976 0.023 Uiso 1 1 calc R . . . .
C3 C 0.34717(17) 0.13929(15) 0.23717(17) 0.0281(4) Uani 1 1 d . . . . .
H3A H 0.3893 0.1352 0.1606 0.042 Uiso 1 1 calc GR . . . .
H3B H 0.2977 0.0752 0.2793 0.042 Uiso 1 1 calc GR . . . .
H3C H 0.4054 0.1450 0.2703 0.042 Uiso 1 1 calc GR . . . .
B4 B -0.06936(18) 0.22219(14) 0.73449(17) 0.0200(4) Uani 1 1 d . . . . .
H4 H -0.1080 0.2720 0.7950 0.024 Uiso 1 1 calc R . . . .
C11 C 0.7045(2) 0.87800(17) 0.0271(2) 0.0441(6) Uani 1 1 d . . . . .
H11A H 0.7786 0.9126 -0.0292 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.7081 0.8672 0.1006 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.6367 0.9230 0.0220 0.066 Uiso 1 1 calc GR . . . .


_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
P1A C20A 1.7978(16) . ?
P1A C1A 1.8173(17) . ?
P1A C8A 1.7929(19) . ?
P1A C14A 1.7924(18) . ?
C2A C1A 1.514(2) . ?
C2A C7A 1.392(3) . ?
C2A C3A 1.392(3) . ?
C20A C25A 1.394(3) . ?
C20A C21A 1.390(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C8A C9A 1.402(2) . ?
C8A C13A 1.399(3) . ?
C19A H19A 0.9500 . ?
C19A C14A 1.398(3) . ?
C19A C18A 1.379(3) . ?
C14A C15A 1.396(3) . ?
C7A H7AA 0.9500 . ?
C7A C6A 1.391(3) . ?
C9A H9AA 0.9500 . ?
C9A C10A 1.390(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.391(3) . ?
C3A H3AA 0.9500 . ?
C3A C4A 1.391(3) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.386(3) . ?
C17A C18A 1.387(3) . ?
C25A H25A 0.9500 . ?
C25A C24A 1.389(3) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.390(3) . ?
C23A C22A 1.382(3) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.390(3) . ?
C16A H16A 0.9500 . ?
C24A H24A 0.9500 . ?
C18A H18A 0.9500 . ?
C6A H6AA 0.9500 . ?
C6A C5A 1.384(3) . ?
C22A H22A 0.9500 . ?
C22A C21A 1.389(3) . ?
C4A H4AA 0.9500 . ?
C4A C5A 1.384(3) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.389(3) . ?
C21A H21A 0.9500 . ?
C5A H5A 0.9500 . ?
C10A H10B 0.9500 . ?
C10A C11A 1.387(3) . ?
C11A H11D 0.9500 . ?
N1 H1 0.8800 . ?
N1 C1 1.316(2) . ?
N1 B2 1.522(2) . ?
O1 C8 1.360(2) . ?
O1 C11 1.436(2) . ?
N3 N2 1.414(2) . ?
N3 C4 1.304(2) . ?
N2 H2 0.8800 . ?
N2 C1 1.326(2) . ?
C4 C5 1.481(2) . ?
C4 N4 1.352(2) . ?
C8 C7 1.400(3) . ?
C8 C9 1.388(3) . ?
C5 C6 1.401(2) . ?
C5 C10 1.391(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.382(2) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.394(3) . ?
C1 C2 1.499(2) . ?
C9 H9 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(2) . ?
B5 H5 1.1200 . ?
B5 B9 1.811(2) . ?
B5 B2 1.833(3) . ?
B5 B1 1.702(3) . ?
B5 B8 1.817(3) . ?
B5 B4 1.832(3) . ?
B7 H7A 1.1200 . ?
B7 B6 1.831(3) . ?
B7 B3 1.820(3) . ?
B7 B10 1.704(3) . ?
B7 B8 1.843(3) . ?
B7 B4 1.821(3) . ?
B9 H9A 1.1200 . ?
B9 B2 1.819(3) . ?
B9 B6 1.850(3) . ?
B9 B10 1.700(3) . ?
B9 B8 1.826(3) . ?
B2 B6 1.814(3) . ?
B2 B3 1.848(3) . ?
B2 B1 1.700(3) . ?
B6 H6A 1.1200 . ?
B6 B3 1.817(3) . ?
B6 B10 1.698(3) . ?
B3 H3 1.1200 . ?
B3 B1 1.711(3) . ?
B3 B4 1.832(3) . ?
B1 H1A 1.1200 . ?
B1 B4 1.697(3) . ?
B10 H10A 1.1200 . ?
B10 B8 1.706(2) . ?
B8 H8 1.1200 . ?
B8 B4 1.822(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
B4 H4 1.1200 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20A P1A C1A 106.63(8) . . ?
C8A P1A C20A 111.41(8) . . ?
C8A P1A C1A 110.12(8) . . ?
C14A P1A C20A 107.22(8) . . ?
C14A P1A C1A 112.99(8) . . ?
C14A P1A C8A 108.46(8) . . ?
C7A C2A C1A 121.09(16) . . ?
C7A C2A C3A 119.21(17) . . ?
C3A C2A C1A 119.57(17) . . ?
C25A C20A P1A 120.99(14) . . ?
C21A C20A P1A 118.13(14) . . ?
C21A C20A C25A 120.14(16) . . ?
P1A C1A H1AA 110.0 . . ?
P1A C1A H1AB 110.0 . . ?
C2A C1A P1A 108.58(11) . . ?
C2A C1A H1AA 110.0 . . ?
C2A C1A H1AB 110.0 . . ?
H1AA C1A H1AB 108.4 . . ?
C9A C8A P1A 119.66(14) . . ?
C13A C8A P1A 120.20(14) . . ?
C13A C8A C9A 119.98(18) . . ?
C14A C19A H19A 119.8 . . ?
C18A C19A H19A 119.8 . . ?
C18A C19A C14A 120.41(18) . . ?
C19A C14A P1A 117.02(14) . . ?
C15A C14A P1A 122.89(14) . . ?
C15A C14A C19A 119.92(17) . . ?
C2A C7A H7AA 119.9 . . ?
C6A C7A C2A 120.19(18) . . ?
C6A C7A H7AA 119.9 . . ?
C8A C9A H9AA 120.2 . . ?
C10A C9A C8A 119.59(18) . . ?
C10A C9A H9AA 120.2 . . ?
C14A C15A H15A 120.5 . . ?
C16A C15A C14A 118.95(17) . . ?
C16A C15A H15A 120.5 . . ?
C2A C3A H3AA 119.8 . . ?
C4A C3A C2A 120.35(19) . . ?
C4A C3A H3AA 119.8 . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.02(18) . . ?
C18A C17A H17A 120.0 . . ?
C20A C25A H25A 120.1 . . ?
C24A C25A C20A 119.73(19) . . ?
C24A C25A H25A 120.1 . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C22A C23A C24A 120.39(17) . . ?
C8A C13A H13A 120.2 . . ?
C12A C13A C8A 119.53(18) . . ?
C12A C13A H13A 120.2 . . ?
C15A C16A H16A 119.6 . . ?
C17A C16A C15A 120.83(18) . . ?
C17A C16A H16A 119.6 . . ?
C25A C24A C23A 119.85(19) . . ?
C25A C24A H24A 120.1 . . ?
C23A C24A H24A 120.1 . . ?
C19A C18A C17A 119.86(18) . . ?
C19A C18A H18A 120.1 . . ?
C17A C18A H18A 120.1 . . ?
C7A C6A H6AA 119.9 . . ?
C5A C6A C7A 120.2(2) . . ?
C5A C6A H6AA 119.9 . . ?
C23A C22A H22A 120.0 . . ?
C23A C22A C21A 120.1(2) . . ?
C21A C22A H22A 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C5A C4A C3A 120.07(19) . . ?
C5A C4A H4AA 120.0 . . ?
C13A C12A H12A 119.8 . . ?
C11A C12A C13A 120.47(19) . . ?
C11A C12A H12A 119.8 . . ?
C20A C21A H21A 120.1 . . ?
C22A C21A C20A 119.83(18) . . ?
C22A C21A H21A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C4A C5A C6A 119.90(18) . . ?
C4A C5A H5A 120.1 . . ?
C9A C10A H10B 119.8 . . ?
C11A C10A C9A 120.41(19) . . ?
C11A C10A H10B 119.8 . . ?
C12A C11A H11D 120.0 . . ?
C10A C11A C12A 120.01(19) . . ?
C10A C11A H11D 120.0 . . ?
C1 N1 H1 115.1 . . ?
C1 N1 B2 129.82(15) . . ?
B2 N1 H1 115.1 . . ?
C8 O1 C11 117.73(16) . . ?
C4 N3 N2 112.87(14) . . ?
N3 N2 H2 119.6 . . ?
C1 N2 N3 120.82(15) . . ?
C1 N2 H2 119.6 . . ?
N3 C4 C5 116.10(15) . . ?
N3 C4 N4 125.50(16) . . ?
N4 C4 C5 118.35(15) . . ?
O1 C8 C7 115.65(16) . . ?
O1 C8 C9 124.66(17) . . ?
C9 C8 C7 119.68(17) . . ?
C6 C5 C4 119.94(15) . . ?
C10 C5 C4 121.70(16) . . ?
C10 C5 C6 118.36(16) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 119.99(17) . . ?
C6 C7 H7 120.0 . . ?
C4 N4 H4A 120.0 . . ?
C4 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.96(16) . . ?
C7 C6 H6 119.5 . . ?
C5 C10 H10 119.4 . . ?
C5 C10 C9 121.12(17) . . ?
C9 C10 H10 119.4 . . ?
N1 C1 N2 120.01(16) . . ?
N1 C1 C2 120.54(15) . . ?
N2 C1 C2 119.45(15) . . ?
C8 C9 C10 119.80(17) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.16(15) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
B9 B5 H5 120.1 . . ?
B9 B5 B2 59.90(10) . . ?
B9 B5 B8 60.44(10) . . ?
B9 B5 B4 102.10(13) . . ?
B2 B5 H5 131.2 . . ?
B1 B5 H5 118.0 . . ?
B1 B5 B9 112.75(13) . . ?
B1 B5 B2 57.36(10) . . ?
B1 B5 B8 112.66(14) . . ?
B1 B5 B4 57.26(11) . . ?
B8 B5 H5 120.2 . . ?
B8 B5 B2 102.00(12) . . ?
B8 B5 B4 59.91(11) . . ?
B4 B5 H5 131.2 . . ?
B4 B5 B2 89.73(13) . . ?
B6 B7 H7A 131.3 . . ?
B6 B7 B8 89.92(13) . . ?
B3 B7 H7A 120.1 . . ?
B3 B7 B6 59.68(11) . . ?
B3 B7 B8 102.21(13) . . ?
B3 B7 B4 60.41(11) . . ?
B10 B7 H7A 118.2 . . ?
B10 B7 B6 57.28(11) . . ?
B10 B7 B3 112.46(15) . . ?
B10 B7 B8 57.34(11) . . ?
B10 B7 B4 112.20(15) . . ?
B8 B7 H7A 131.0 . . ?
B4 B7 H7A 120.5 . . ?
B4 B7 B6 101.54(13) . . ?
B4 B7 B8 59.65(11) . . ?
B5 B9 H9A 120.0 . . ?
B5 B9 B2 60.65(10) . . ?
B5 B9 B6 101.74(13) . . ?
B5 B9 B8 59.94(10) . . ?
B2 B9 H9A 120.4 . . ?
B2 B9 B6 59.28(10) . . ?
B2 B9 B8 102.18(13) . . ?
B6 B9 H9A 131.6 . . ?
B10 B9 B5 112.85(14) . . ?
B10 B9 H9A 118.1 . . ?
B10 B9 B2 111.95(14) . . ?
B10 B9 B6 56.97(11) . . ?
B10 B9 B8 57.72(11) . . ?
B8 B9 H9A 130.8 . . ?
B8 B9 B6 89.85(13) . . ?
N1 B2 B5 131.95(15) . . ?
N1 B2 B9 113.64(14) . . ?
N1 B2 B6 115.02(13) . . ?
N1 B2 B3 134.23(15) . . ?
N1 B2 B1 125.09(14) . . ?
B5 B2 B3 90.22(13) . . ?
B9 B2 B5 59.45(10) . . ?
B9 B2 B3 102.35(13) . . ?
B6 B2 B5 102.26(13) . . ?
B6 B2 B9 61.19(10) . . ?
B6 B2 B3 59.46(11) . . ?
B1 B2 B5 57.43(10) . . ?
B1 B2 B9 112.41(14) . . ?
B1 B2 B6 112.43(15) . . ?
B1 B2 B3 57.50(11) . . ?
B7 B6 B9 89.93(12) . . ?
B7 B6 H6A 131.0 . . ?
B9 B6 H6A 131.3 . . ?
B2 B6 B7 102.40(12) . . ?
B2 B6 B9 59.53(10) . . ?
B2 B6 H6A 120.1 . . ?
B2 B6 B3 61.19(11) . . ?
B3 B6 B7 59.85(11) . . ?
B3 B6 B9 102.39(12) . . ?
B3 B6 H6A 119.7 . . ?
B10 B6 B7 57.58(11) . . ?
B10 B6 B9 57.09(11) . . ?
B10 B6 B2 112.30(13) . . ?
B10 B6 H6A 118.1 . . ?
B10 B6 B3 112.90(14) . . ?
B7 B3 B2 101.54(13) . . ?
B7 B3 H3 120.2 . . ?
B7 B3 B4 59.83(10) . . ?
B2 B3 H3 131.6 . . ?
B6 B3 B7 60.47(11) . . ?
B6 B3 B2 59.35(10) . . ?
B6 B3 H3 120.5 . . ?
B6 B3 B4 101.69(13) . . ?
B1 B3 B7 112.26(14) . . ?
B1 B3 B2 56.90(11) . . ?
B1 B3 B6 111.78(14) . . ?
B1 B3 H3 118.4 . . ?
B1 B3 B4 57.11(11) . . ?
B4 B3 B2 89.27(13) . . ?
B4 B3 H3 131.3 . . ?
B5 B1 B3 99.65(13) . . ?
B5 B1 H1A 130.2 . . ?
B2 B1 B5 65.21(11) . . ?
B2 B1 B3 65.60(11) . . ?
B2 B1 H1A 130.3 . . ?
B3 B1 H1A 130.1 . . ?
B4 B1 B5 65.23(12) . . ?
B4 B1 B2 99.11(13) . . ?
B4 B1 B3 65.01(12) . . ?
B4 B1 H1A 130.6 . . ?
B7 B10 H10A 130.2 . . ?
B7 B10 B8 65.43(12) . . ?
B9 B10 B7 99.65(13) . . ?
B9 B10 H10A 130.1 . . ?
B9 B10 B8 64.84(12) . . ?
B6 B10 B7 65.13(12) . . ?
B6 B10 B9 65.95(12) . . ?
B6 B10 H10A 130.1 . . ?
B6 B10 B8 99.40(13) . . ?
B8 B10 H10A 130.5 . . ?
B5 B8 B7 102.09(13) . . ?
B5 B8 B9 59.62(10) . . ?
B5 B8 H8 120.3 . . ?
B5 B8 B4 60.44(11) . . ?
B7 B8 H8 131.0 . . ?
B9 B8 B7 90.30(12) . . ?
B9 B8 H8 131.0 . . ?
B10 B8 B5 112.29(14) . . ?
B10 B8 B7 57.24(11) . . ?
B10 B8 B9 57.44(11) . . ?
B10 B8 H8 118.3 . . ?
B10 B8 B4 112.06(14) . . ?
B4 B8 B7 59.59(11) . . ?
B4 B8 B9 101.89(13) . . ?
B4 B8 H8 120.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
B5 B4 H4 130.9 . . ?
B7 B4 B5 102.36(13) . . ?
B7 B4 B3 59.77(10) . . ?
B7 B4 B8 60.77(11) . . ?
B7 B4 H4 120.0 . . ?
B3 B4 B5 90.78(13) . . ?
B3 B4 H4 130.6 . . ?
B1 B4 B5 57.51(11) . . ?
B1 B4 B7 112.91(14) . . ?
B1 B4 B3 57.88(11) . . ?
B1 B4 B8 112.64(15) . . ?
B1 B4 H4 117.8 . . ?
B8 B4 B5 59.65(11) . . ?
B8 B4 B3 102.56(12) . . ?
B8 B4 H4 120.1 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

_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_phch2pph3_3d
_database_code_depnum_ccdc_archive 'CCDC 1563795'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_audit_creation_date             2017-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 P, C10 H23 B10 N4, C2 H3 N'
_chemical_formula_sum            'C37 H48 B10 N5 P'
_chemical_formula_weight         701.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'B10 P N4 C40'
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'
P P 0.1023 0.0942 '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                   9.4763(4)
_cell_length_b                   14.2258(6)
_cell_length_c                   16.6196(7)
_cell_angle_alpha                65.246(4)
_cell_angle_beta                 77.809(3)
_cell_angle_gamma                72.578(4)
_cell_volume                     1931.70(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8004
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8310
_cell_measurement_theta_min      3.2020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21458
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.713
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -53.00   44.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -      -22.5803   77.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -93.00    3.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  -77.0000    0.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega  -87.00  -61.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  -57.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -87.00  -61.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  -77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -46.00    2.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  -77.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega  -83.00  -35.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -      -22.5803 -178.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
  7 omega  -87.00  -27.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  -57.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega   -6.00   28.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -       23.5178   77.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
  9 omega  -53.00   39.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -      -22.5803   77.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
 10 omega  -56.00  -31.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  -77.0000 -180.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0458267000
_diffrn_orient_matrix_UB_12      0.0080259000
_diffrn_orient_matrix_UB_13      0.0373684000
_diffrn_orient_matrix_UB_21      0.0264172000
_diffrn_orient_matrix_UB_22      0.0455944000
_diffrn_orient_matrix_UB_23      -0.0094945000
_diffrn_orient_matrix_UB_31      -0.0584568000
_diffrn_orient_matrix_UB_32      0.0324321000
_diffrn_orient_matrix_UB_33      -0.0272774000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7525
_reflns_number_total             8870
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8870
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²+1.1142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1162
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups, All
  N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C9A(H9A), C10A(H10A),
 C11A(H11A), C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A), C17A(H17A),
 C18A(H18A), C19A(H19A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A),
 C25A(H25A), N1(H1), N2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10B)
2.c X=CH2 refined with riding coordinates:
 N4(H4B,H4C)
2.d Idealised Me refined as rotating group:
 C3(H3B,H3C,H3D), C2S(H2SA,H2SB,H2SC)
2.e Boron cage BH refined with riding coordinates:
 B1(H1A), B3(H3), B4(H4), B5(H5), B6(H6B), B7(H7B), B8(H8A), B9(H9B), B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
P1A P 0.75985(4) 0.07799(3) 0.39076(2) 0.01266(9) Uani 1 1 d . . . . .
C1A C 0.59603(15) 0.12346(11) 0.33183(9) 0.0155(3) Uani 1 1 d . . . . .
H1AA H 0.5256 0.0787 0.3686 0.019 Uiso 1 1 calc R . . . .
H1AB H 0.5476 0.1973 0.3273 0.019 Uiso 1 1 calc R . . . .
C2A C 0.61970(15) 0.12214(11) 0.23919(9) 0.0158(3) Uani 1 1 d . . . . .
C3A C 0.66897(16) 0.02643(12) 0.22519(10) 0.0175(3) Uani 1 1 d . . . . .
H3A H 0.6918 -0.0394 0.2743 0.021 Uiso 1 1 calc R . . . .
C4A C 0.68453(16) 0.02749(12) 0.13969(10) 0.0197(3) Uani 1 1 d . . . . .
H4A H 0.7181 -0.0375 0.1304 0.024 Uiso 1 1 calc R . . . .
C5A C 0.65084(17) 0.12396(13) 0.06764(10) 0.0218(3) Uani 1 1 d . . . . .
H5A H 0.6615 0.1247 0.0092 0.026 Uiso 1 1 calc R . . . .
C6A C 0.60162(17) 0.21898(13) 0.08126(10) 0.0220(3) Uani 1 1 d . . . . .
H6A H 0.5783 0.2846 0.0321 0.026 Uiso 1 1 calc R . . . .
C7A C 0.58634(17) 0.21844(12) 0.16679(10) 0.0200(3) Uani 1 1 d . . . . .
H7A H 0.5532 0.2837 0.1757 0.024 Uiso 1 1 calc R . . . .
C8A C 0.83625(15) -0.06146(11) 0.41329(9) 0.0141(3) Uani 1 1 d . . . . .
C9A C 0.98428(16) -0.09956(11) 0.38551(9) 0.0161(3) Uani 1 1 d . . . . .
H9A H 1.0476 -0.0518 0.3557 0.019 Uiso 1 1 calc R . . . .
C10A C 1.03877(17) -0.20774(12) 0.40171(10) 0.0198(3) Uani 1 1 d . . . . .
H10A H 1.1389 -0.2336 0.3822 0.024 Uiso 1 1 calc R . . . .
C11A C 0.94671(17) -0.27773(11) 0.44632(10) 0.0194(3) Uani 1 1 d . . . . .
H11A H 0.9845 -0.3515 0.4576 0.023 Uiso 1 1 calc R . . . .
C12A C 0.79947(17) -0.24052(11) 0.47462(10) 0.0181(3) Uani 1 1 d . . . . .
H12A H 0.7372 -0.2888 0.5054 0.022 Uiso 1 1 calc R . . . .
C13A C 0.74378(16) -0.13240(11) 0.45770(9) 0.0164(3) Uani 1 1 d . . . . .
H13A H 0.6430 -0.1067 0.4763 0.020 Uiso 1 1 calc R . . . .
C14A C 0.69411(15) 0.09829(11) 0.49334(9) 0.0140(3) Uani 1 1 d . . . . .
C15A C 0.71527(15) 0.01463(11) 0.57644(9) 0.0156(3) Uani 1 1 d . . . . .
H15A H 0.7679 -0.0551 0.5800 0.019 Uiso 1 1 calc R . . . .
C16A C 0.65878(16) 0.03425(12) 0.65373(9) 0.0183(3) Uani 1 1 d . . . . .
H16A H 0.6717 -0.0224 0.7103 0.022 Uiso 1 1 calc R . . . .
C17A C 0.58333(16) 0.13667(12) 0.64834(10) 0.0189(3) Uani 1 1 d . . . . .
H17A H 0.5444 0.1495 0.7013 0.023 Uiso 1 1 calc R . . . .
C18A C 0.56445(16) 0.22020(12) 0.56621(10) 0.0180(3) Uani 1 1 d . . . . .
H18A H 0.5147 0.2902 0.5632 0.022 Uiso 1 1 calc R . . . .
C19A C 0.61819(16) 0.20174(11) 0.48823(9) 0.0159(3) Uani 1 1 d . . . . .
H19A H 0.6037 0.2586 0.4319 0.019 Uiso 1 1 calc R . . . .
C20A C 0.89732(15) 0.15252(11) 0.32927(9) 0.0142(3) Uani 1 1 d . . . . .
C21A C 0.95495(17) 0.15570(12) 0.24346(10) 0.0185(3) Uani 1 1 d . . . . .
H21A H 0.9205 0.1196 0.2175 0.022 Uiso 1 1 calc R . . . .
C22A C 1.06314(17) 0.21227(12) 0.19682(10) 0.0219(3) Uani 1 1 d . . . . .
H22A H 1.1032 0.2144 0.1388 0.026 Uiso 1 1 calc R . . . .
C23A C 1.11314(17) 0.26576(12) 0.23456(10) 0.0210(3) Uani 1 1 d . . . . .
H23A H 1.1867 0.3045 0.2022 0.025 Uiso 1 1 calc R . . . .
C24A C 1.05557(16) 0.26264(11) 0.31955(10) 0.0177(3) Uani 1 1 d . . . . .
H24A H 1.0897 0.2993 0.3451 0.021 Uiso 1 1 calc R . . . .
C25A C 0.94802(16) 0.20583(11) 0.36726(9) 0.0160(3) Uani 1 1 d . . . . .
H25A H 0.9092 0.2033 0.4255 0.019 Uiso 1 1 calc R . . . .
N1 N 0.62193(13) 0.62013(9) 0.20447(8) 0.0163(2) Uani 1 1 d . . . . .
H1 H 0.6023 0.6789 0.1569 0.020 Uiso 1 1 calc R . . . .
N2 N 0.84157(14) 0.66632(10) 0.18898(8) 0.0188(3) Uani 1 1 d . . . . .
H2 H 0.9326 0.6491 0.2035 0.023 Uiso 1 1 calc R . . . .
N3 N 0.78973(14) 0.76289(10) 0.11918(8) 0.0186(3) Uani 1 1 d . . . . .
N4 N 1.03792(15) 0.74662(11) 0.05357(9) 0.0254(3) Uani 1 1 d . . . . .
H4B H 1.0714 0.6865 0.0973 0.030 Uiso 1 1 calc R . . . .
H4C H 1.0996 0.7748 0.0080 0.030 Uiso 1 1 calc R . . . .
C1 C 0.75044(16) 0.60095(11) 0.23310(9) 0.0162(3) Uani 1 1 d . . . . .
C2 C 0.80162(16) 0.50976(12) 0.31661(10) 0.0191(3) Uani 1 1 d . . . . .
H2A H 0.9116 0.4905 0.3122 0.023 Uiso 1 1 calc R . . . .
H2B H 0.7682 0.4470 0.3234 0.023 Uiso 1 1 calc R . . . .
C3 C 0.7400(2) 0.53854(14) 0.39846(11) 0.0287(4) Uani 1 1 d . . . . .
H3B H 0.7733 0.6005 0.3919 0.043 Uiso 1 1 calc GR . . . .
H3C H 0.7762 0.4780 0.4520 0.043 Uiso 1 1 calc GR . . . .
H3D H 0.6312 0.5555 0.4039 0.043 Uiso 1 1 calc GR . . . .
C4 C 0.89197(16) 0.79565(11) 0.05637(10) 0.0172(3) Uani 1 1 d . . . . .
C5 C 0.84246(16) 0.89720(11) -0.01978(9) 0.0166(3) Uani 1 1 d . . . . .
C6 C 0.93971(17) 0.96301(12) -0.06868(10) 0.0207(3) Uani 1 1 d . . . . .
H6 H 1.0391 0.9421 -0.0541 0.025 Uiso 1 1 calc R . . . .
C7 C 0.89271(18) 1.05874(12) -0.13854(10) 0.0230(3) Uani 1 1 d . . . . .
H7 H 0.9599 1.1028 -0.1714 0.028 Uiso 1 1 calc R . . . .
C8 C 0.74825(18) 1.08991(12) -0.16027(10) 0.0222(3) Uani 1 1 d . . . . .
H8 H 0.7156 1.1558 -0.2075 0.027 Uiso 1 1 calc R . . . .
C9 C 0.65104(18) 1.02431(12) -0.11268(10) 0.0226(3) Uani 1 1 d . . . . .
H9 H 0.5521 1.0452 -0.1280 0.027 Uiso 1 1 calc R . . . .
C10 C 0.69748(17) 0.92828(12) -0.04275(10) 0.0197(3) Uani 1 1 d . . . . .
H10B H 0.6304 0.8839 -0.0107 0.024 Uiso 1 1 calc R . . . .
B1 B 0.53382(18) 0.42499(12) 0.26811(10) 0.0149(3) Uani 1 1 d . . . . .
H1A H 0.6413 0.3639 0.2700 0.018 Uiso 1 1 calc R . . . .
B2 B 0.50044(17) 0.55836(12) 0.23933(10) 0.0140(3) Uani 1 1 d . . . . .
B3 B 0.42265(18) 0.50004(12) 0.18363(11) 0.0153(3) Uani 1 1 d . . . . .
H3 H 0.4574 0.4894 0.1187 0.018 Uiso 1 1 calc R . . . .
B4 B 0.35553(17) 0.41160(12) 0.29372(11) 0.0155(3) Uani 1 1 d . . . . .
H4 H 0.3369 0.3298 0.3167 0.019 Uiso 1 1 calc R . . . .
B5 B 0.43320(18) 0.47028(12) 0.34887(10) 0.0151(3) Uani 1 1 d . . . . .
H5 H 0.4769 0.4358 0.4155 0.018 Uiso 1 1 calc R . . . .
B6 B 0.33071(18) 0.63098(12) 0.18613(10) 0.0149(3) Uani 1 1 d . . . . .
H6B H 0.3304 0.7037 0.1234 0.018 Uiso 1 1 calc R . . . .
B7 B 0.22664(18) 0.52746(13) 0.22418(11) 0.0161(3) Uani 1 1 d . . . . .
H7B H 0.1427 0.5170 0.1922 0.019 Uiso 1 1 calc R . . . .
B8 B 0.23365(18) 0.50634(12) 0.34076(11) 0.0160(3) Uani 1 1 d . . . . .
H8A H 0.1554 0.4788 0.4017 0.019 Uiso 1 1 calc R . . . .
B9 B 0.33690(17) 0.61005(12) 0.30241(10) 0.0143(3) Uani 1 1 d . . . . .
H9B H 0.3415 0.6659 0.3328 0.017 Uiso 1 1 calc R . . . .
B10 B 0.17668(18) 0.62926(12) 0.26121(10) 0.0151(3) Uani 1 1 d . . . . .
H10 H 0.0696 0.6908 0.2589 0.018 Uiso 1 1 calc R . . . .
N1S N 0.7701(3) 0.64541(16) -0.00943(12) 0.0567(6) Uani 1 1 d . . . . .
C1S C 0.7792(2) 0.55642(16) 0.01484(12) 0.0355(4) Uani 1 1 d . . . . .
C2S C 0.7870(2) 0.44350(16) 0.04295(16) 0.0475(5) Uani 1 1 d . . . . .
H2SA H 0.7286 0.4340 0.0060 0.071 Uiso 1 1 calc GR . . . .
H2SB H 0.7469 0.4154 0.1055 0.071 Uiso 1 1 calc GR . . . .
H2SC H 0.8908 0.4051 0.0363 0.071 Uiso 1 1 calc GR . . . .


_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
P1A C1A 1.8160(14) . ?
P1A C8A 1.7979(14) . ?
P1A C14A 1.7984(14) . ?
P1A C20A 1.7953(14) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.5156(19) . ?
C2A C3A 1.402(2) . ?
C2A C7A 1.395(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.391(2) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.394(2) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.389(2) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.395(2) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.398(2) . ?
C8A C13A 1.4013(19) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.394(2) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.390(2) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.392(2) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.392(2) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.4006(19) . ?
C14A C19A 1.4063(19) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.391(2) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.391(2) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.387(2) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.391(2) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.402(2) . ?
C20A C25A 1.397(2) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.391(2) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.392(2) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.390(2) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.3913(19) . ?
C25A H25A 0.9500 . ?
N1 H1 0.8800 . ?
N1 C1 1.3118(19) . ?
N1 B2 1.5268(18) . ?
N2 H2 0.8800 . ?
N2 N3 1.4059(16) . ?
N2 C1 1.3381(18) . ?
N3 C4 1.2967(19) . ?
N4 H4B 0.8800 . ?
N4 H4C 0.8800 . ?
N4 C4 1.3505(19) . ?
C1 C2 1.4980(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.532(2) . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C4 C5 1.4908(19) . ?
C5 C6 1.396(2) . ?
C5 C10 1.395(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(2) . ?
C10 H10B 0.9500 . ?
B1 H1A 1.1200 . ?
B1 B2 1.695(2) . ?
B1 B3 1.708(2) . ?
B1 B4 1.701(2) . ?
B1 B5 1.715(2) . ?
B2 B3 1.840(2) . ?
B2 B5 1.835(2) . ?
B2 B6 1.810(2) . ?
B2 B9 1.822(2) . ?
B3 H3 1.1200 . ?
B3 B4 1.842(2) . ?
B3 B6 1.819(2) . ?
B3 B7 1.820(2) . ?
B4 H4 1.1200 . ?
B4 B5 1.836(2) . ?
B4 B7 1.827(2) . ?
B4 B8 1.825(2) . ?
B5 H5 1.1200 . ?
B5 B8 1.824(2) . ?
B5 B9 1.819(2) . ?
B6 H6B 1.1200 . ?
B6 B7 1.835(2) . ?
B6 B9 1.839(2) . ?
B6 B10 1.707(2) . ?
B7 H7B 1.1200 . ?
B7 B8 1.845(2) . ?
B7 B10 1.707(2) . ?
B8 H8A 1.1200 . ?
B8 B9 1.831(2) . ?
B8 B10 1.702(2) . ?
B9 H9B 1.1200 . ?
B9 B10 1.698(2) . ?
B10 H10 1.1200 . ?
N1S C1S 1.138(3) . ?
C1S C2S 1.456(3) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8A P1A C1A 109.12(7) . . ?
C8A P1A C14A 110.13(6) . . ?
C14A P1A C1A 105.22(6) . . ?
C20A P1A C1A 112.02(6) . . ?
C20A P1A C8A 110.40(6) . . ?
C20A P1A C14A 109.84(6) . . ?
P1A C1A H1AA 108.1 . . ?
P1A C1A H1AB 108.1 . . ?
H1AA C1A H1AB 107.3 . . ?
C2A C1A P1A 116.98(10) . . ?
C2A C1A H1AA 108.1 . . ?
C2A C1A H1AB 108.1 . . ?
C3A C2A C1A 121.54(13) . . ?
C7A C2A C1A 118.90(13) . . ?
C7A C2A C3A 119.52(13) . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A C2A 120.24(13) . . ?
C4A C3A H3A 119.9 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 119.98(14) . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 119.96(14) . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A H6A 119.8 . . ?
C5A C6A C7A 120.32(14) . . ?
C7A C6A H6A 119.8 . . ?
C2A C7A C6A 119.99(14) . . ?
C2A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C9A C8A P1A 121.30(10) . . ?
C9A C8A C13A 119.78(13) . . ?
C13A C8A P1A 118.91(11) . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A C8A 119.83(13) . . ?
C10A C9A H9A 120.1 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.08(13) . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 119.8 . . ?
C10A C11A C12A 120.43(13) . . ?
C12A C11A H11A 119.8 . . ?
C11A C12A H12A 120.1 . . ?
C11A C12A C13A 119.81(13) . . ?
C13A C12A H12A 120.1 . . ?
C8A C13A H13A 120.0 . . ?
C12A C13A C8A 120.07(13) . . ?
C12A C13A H13A 120.0 . . ?
C15A C14A P1A 121.96(11) . . ?
C15A C14A C19A 120.13(13) . . ?
C19A C14A P1A 117.91(10) . . ?
C14A C15A H15A 120.2 . . ?
C16A C15A C14A 119.57(13) . . ?
C16A C15A H15A 120.2 . . ?
C15A C16A H16A 120.0 . . ?
C15A C16A C17A 120.10(13) . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A H17A 119.7 . . ?
C18A C17A C16A 120.55(13) . . ?
C18A C17A H17A 119.7 . . ?
C17A C18A H18A 119.9 . . ?
C17A C18A C19A 120.13(13) . . ?
C19A C18A H18A 119.9 . . ?
C14A C19A H19A 120.2 . . ?
C18A C19A C14A 119.50(13) . . ?
C18A C19A H19A 120.2 . . ?
C21A C20A P1A 119.65(11) . . ?
C25A C20A P1A 120.12(11) . . ?
C25A C20A C21A 120.22(13) . . ?
C20A C21A H21A 120.4 . . ?
C22A C21A C20A 119.27(14) . . ?
C22A C21A H21A 120.4 . . ?
C21A C22A H22A 119.8 . . ?
C21A C22A C23A 120.48(14) . . ?
C23A C22A H22A 119.8 . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A C22A 120.11(13) . . ?
C24A C23A H23A 119.9 . . ?
C23A C24A H24A 120.0 . . ?
C23A C24A C25A 120.09(14) . . ?
C25A C24A H24A 120.0 . . ?
C20A C25A H25A 120.1 . . ?
C24A C25A C20A 119.83(13) . . ?
C24A C25A H25A 120.1 . . ?
C1 N1 H1 114.4 . . ?
C1 N1 B2 131.26(12) . . ?
B2 N1 H1 114.4 . . ?
N3 N2 H2 120.5 . . ?
C1 N2 H2 120.5 . . ?
C1 N2 N3 119.04(12) . . ?
C4 N3 N2 114.27(12) . . ?
H4B N4 H4C 120.0 . . ?
C4 N4 H4B 120.0 . . ?
C4 N4 H4C 120.0 . . ?
N1 C1 N2 120.27(13) . . ?
N1 C1 C2 123.37(13) . . ?
N2 C1 C2 116.32(13) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.13(13) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
C2 C3 H3D 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H3B C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
N3 C4 N4 126.26(14) . . ?
N3 C4 C5 116.39(13) . . ?
N4 C4 C5 117.35(13) . . ?
C6 C5 C4 120.68(13) . . ?
C10 C5 C4 120.33(13) . . ?
C10 C5 C6 118.98(13) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.71(14) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.08(14) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.66(14) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.53(14) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 H10B 120.0 . . ?
C9 C10 C5 120.02(14) . . ?
C9 C10 H10B 120.0 . . ?
B2 B1 H1A 130.4 . . ?
B2 B1 B3 65.48(9) . . ?
B2 B1 B4 99.05(11) . . ?
B2 B1 B5 65.11(9) . . ?
B3 B1 H1A 130.0 . . ?
B3 B1 B5 99.72(11) . . ?
B4 B1 H1A 130.5 . . ?
B4 B1 B3 65.43(10) . . ?
B4 B1 B5 65.04(10) . . ?
B5 B1 H1A 130.3 . . ?
N1 B2 B1 123.73(12) . . ?
N1 B2 B3 129.72(12) . . ?
N1 B2 B5 135.39(12) . . ?
N1 B2 B6 113.29(11) . . ?
N1 B2 B9 116.66(11) . . ?
B1 B2 B3 57.60(9) . . ?
B1 B2 B5 57.97(9) . . ?
B1 B2 B6 112.87(11) . . ?
B1 B2 B9 112.99(11) . . ?
B5 B2 B3 90.79(10) . . ?
B6 B2 B3 59.76(9) . . ?
B6 B2 B5 102.53(10) . . ?
B6 B2 B9 60.85(9) . . ?
B9 B2 B3 102.49(10) . . ?
B9 B2 B5 59.65(8) . . ?
B1 B3 B2 56.93(9) . . ?
B1 B3 H3 118.4 . . ?
B1 B3 B4 57.10(9) . . ?
B1 B3 B6 111.82(11) . . ?
B1 B3 B7 112.37(11) . . ?
B2 B3 H3 131.7 . . ?
B2 B3 B4 89.09(10) . . ?
B4 B3 H3 131.4 . . ?
B6 B3 B2 59.30(8) . . ?
B6 B3 H3 120.5 . . ?
B6 B3 B4 101.66(10) . . ?
B6 B3 B7 60.56(9) . . ?
B7 B3 B2 101.53(10) . . ?
B7 B3 H3 120.2 . . ?
B7 B3 B4 59.85(9) . . ?
B1 B4 B3 57.46(9) . . ?
B1 B4 H4 117.9 . . ?
B1 B4 B5 57.86(9) . . ?
B1 B4 B7 112.35(11) . . ?
B1 B4 B8 112.88(11) . . ?
B3 B4 H4 130.9 . . ?
B5 B4 B3 90.69(10) . . ?
B5 B4 H4 130.7 . . ?
B7 B4 B3 59.48(9) . . ?
B7 B4 H4 120.4 . . ?
B7 B4 B5 102.25(10) . . ?
B8 B4 B3 102.32(10) . . ?
B8 B4 H4 120.0 . . ?
B8 B4 B5 59.75(9) . . ?
B8 B4 B7 60.68(9) . . ?
B1 B5 B2 56.91(9) . . ?
B1 B5 B4 57.11(9) . . ?
B1 B5 H5 118.4 . . ?
B1 B5 B8 112.25(11) . . ?
B1 B5 B9 112.17(11) . . ?
B2 B5 B4 89.43(10) . . ?
B2 B5 H5 131.4 . . ?
B4 B5 H5 131.3 . . ?
B8 B5 B2 101.74(10) . . ?
B8 B5 B4 59.81(9) . . ?
B8 B5 H5 120.3 . . ?
B9 B5 B2 59.81(8) . . ?
B9 B5 B4 101.87(11) . . ?
B9 B5 H5 120.3 . . ?
B9 B5 B8 60.37(9) . . ?
B2 B6 B3 60.94(9) . . ?
B2 B6 H6B 120.1 . . ?
B2 B6 B7 102.13(10) . . ?
B2 B6 B9 59.89(9) . . ?
B3 B6 H6B 119.8 . . ?
B3 B6 B7 59.76(9) . . ?
B3 B6 B9 102.64(10) . . ?
B7 B6 H6B 131.1 . . ?
B7 B6 B9 90.00(10) . . ?
B9 B6 H6B 131.0 . . ?
B10 B6 B2 112.39(11) . . ?
B10 B6 B3 112.75(11) . . ?
B10 B6 H6B 118.2 . . ?
B10 B6 B7 57.47(9) . . ?
B10 B6 B9 57.06(9) . . ?
B3 B7 B4 60.67(9) . . ?
B3 B7 B6 59.68(9) . . ?
B3 B7 H7B 119.9 . . ?
B3 B7 B8 102.40(11) . . ?
B4 B7 B6 101.61(10) . . ?
B4 B7 H7B 120.5 . . ?
B4 B7 B8 59.60(9) . . ?
B6 B7 H7B 131.3 . . ?
B6 B7 B8 89.88(10) . . ?
B8 B7 H7B 131.1 . . ?
B10 B7 B3 112.70(11) . . ?
B10 B7 B4 112.07(12) . . ?
B10 B7 B6 57.50(9) . . ?
B10 B7 H7B 118.2 . . ?
B10 B7 B8 57.12(9) . . ?
B4 B8 B7 59.73(9) . . ?
B4 B8 H8A 120.3 . . ?
B4 B8 B9 101.82(10) . . ?
B5 B8 B4 60.44(9) . . ?
B5 B8 B7 102.06(10) . . ?
B5 B8 H8A 120.2 . . ?
B5 B8 B9 59.68(8) . . ?
B7 B8 H8A 131.0 . . ?
B9 B8 B7 89.94(10) . . ?
B9 B8 H8A 131.2 . . ?
B10 B8 B4 112.40(11) . . ?
B10 B8 B5 112.41(11) . . ?
B10 B8 B7 57.35(9) . . ?
B10 B8 H8A 118.1 . . ?
B10 B8 B9 57.29(9) . . ?
B2 B9 B6 59.27(8) . . ?
B2 B9 B8 101.98(10) . . ?
B2 B9 H9B 120.5 . . ?
B5 B9 B2 60.55(9) . . ?
B5 B9 B6 102.05(10) . . ?
B5 B9 B8 59.95(9) . . ?
B5 B9 H9B 120.0 . . ?
B6 B9 H9B 131.2 . . ?
B8 B9 B6 90.17(10) . . ?
B8 B9 H9B 130.9 . . ?
B10 B9 B2 112.27(11) . . ?
B10 B9 B5 112.88(11) . . ?
B10 B9 B6 57.56(9) . . ?
B10 B9 B8 57.52(9) . . ?
B10 B9 H9B 117.9 . . ?
B6 B10 H10 130.4 . . ?
B7 B10 B6 65.03(10) . . ?
B7 B10 H10 130.3 . . ?
B8 B10 B6 99.35(11) . . ?
B8 B10 B7 65.53(10) . . ?
B8 B10 H10 130.3 . . ?
B9 B10 B6 65.38(9) . . ?
B9 B10 B7 99.48(11) . . ?
B9 B10 B8 65.18(9) . . ?
B9 B10 H10 130.3 . . ?
N1S C1S C2S 177.6(2) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
