# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_acmnp056admso
_database_code_depnum_ccdc_archive 'CCDC 1979144'
loop_
_audit_author_name
_audit_author_address
'Carsten Jenne'
;University of Wuppertal
Germany
;
_audit_update_record             
;
2020-01-21 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_audit_creation_date             2019-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         '2(C24 H20 P), B12 C11.56 I0.44 N11.56'
_chemical_formula_sum            'C59.56 H40 B12 I0.44 N11.57 P2'
_chemical_formula_weight         1164.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'B12 N12 P2 C48 H40'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
I I -0.4742 1.8119 '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      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                   14.8599(7)
_cell_length_b                   14.7377(6)
_cell_length_c                   15.2073(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.961(6)
_cell_angle_gamma                90
_cell_volume                     3130.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5519
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      29.2120
_cell_measurement_theta_min      2.7260
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1183
_exptl_crystal_recrystallization_method 
'recryszallization from dimethyl sulfoxide'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17157
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.392
_diffrn_reflns_theta_min         2.736
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2705
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  37.00   1.00  110.00    --   15.75 -77.00 -30.00   36
  2  ω      4.00  75.00   1.00  110.00    --   15.75  57.00 -90.00   71
  3  ω    -51.00 -16.00   1.00  110.00    --   15.75 -77.00  60.00   35
  4  ω      0.00  82.00   1.00  110.00    --   15.75  57.00-180.00   82
  5  ω    -52.00 -11.00   1.00  110.00    --   15.75 -77.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0390552000
_diffrn_orient_matrix_UB_12      -0.0047604000
_diffrn_orient_matrix_UB_13      -0.0424703000
_diffrn_orient_matrix_UB_21      -0.0324590000
_diffrn_orient_matrix_UB_22      0.0055061000
_diffrn_orient_matrix_UB_23      0.0246831000
_diffrn_orient_matrix_UB_31      -0.0001256000
_diffrn_orient_matrix_UB_32      0.0475510000
_diffrn_orient_matrix_UB_33      -0.0070977000
_diffrn_oxdiff_digest_frames     
;
01d2b5a33614bf81c2b44770ed8d791d31000275c2e
;
_diffrn_oxdiff_digest_hkl        
;
01116d284ac8312b8c8ba9023a1eaf09f267ca
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5974
_reflns_number_total             7379
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.034
_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)+(0.0438P)²+1.1318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(I1)
Uanis(C3) = Uanis(I3)
Uanis(C2) = Uanis(I2)
3. Others
 Sof(I1)=1-FVAR(1)
 Sof(N1)=Sof(C1)=FVAR(1)
 Sof(I3)=1-FVAR(2)
 Sof(C3)=Sof(N3)=FVAR(2)
 Sof(I2)=1-FVAR(3)
 Sof(N2)=Sof(C2)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C30(H30), C12(H12), C11(H11), C20(H20), C26(H26), C10(H10), C29(H29),
 C9(H9), C27(H27), C21(H21), C24(H24), C14(H14), C18(H18), C22(H22), C28(H28),
 C23(H23), C17(H17), C16(H16), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.88838(2) 0.47879(2) 0.22565(2) 0.01663(9) Uani 1 1 d . . . . .
N5 N 0.63398(10) 0.75410(9) 0.46162(11) 0.0361(3) Uani 1 1 d . . . . .
C7 C 0.90023(9) 0.37139(9) 0.28465(9) 0.0183(3) Uani 1 1 d . . . . .
C8 C 0.83573(10) 0.35290(10) 0.33121(10) 0.0234(3) Uani 1 1 d . . . . .
H8 H 0.789694 0.395592 0.331368 0.028 Uiso 1 1 calc R . . . .
C19 C 0.78271(9) 0.47966(9) 0.12338(9) 0.0186(3) Uani 1 1 d . . . . .
N1 N 0.35189(12) 0.67330(13) 0.26299(18) 0.0500(5) Uani 0.9547(5) 1 d . . P A 1
N4 N 0.59296(11) 0.50078(11) 0.25717(11) 0.0417(4) Uani 1 1 d . . . . .
C30 C 0.79169(9) 0.61069(9) 0.28678(9) 0.0220(3) Uani 1 1 d . . . . .
H30 H 0.743363 0.604538 0.229012 0.026 Uiso 1 1 calc R . . . .
C25 C 0.87581(9) 0.56145(9) 0.30643(9) 0.0182(3) Uani 1 1 d . . . . .
C12 C 0.97039(10) 0.30840(9) 0.28630(9) 0.0219(3) Uani 1 1 d . . . . .
H12 H 1.014208 0.320928 0.256495 0.026 Uiso 1 1 calc R . . . .
C11 C 0.97450(10) 0.22666(10) 0.33281(10) 0.0255(3) Uani 1 1 d . . . . .
H11 H 1.021246 0.184205 0.334115 0.031 Uiso 1 1 calc R . . . .
C20 C 0.77388(10) 0.54929(10) 0.05893(9) 0.0246(3) Uani 1 1 d . . . . .
H20 H 0.822684 0.591655 0.068494 0.030 Uiso 1 1 calc R . . . .
C26 C 0.94851(10) 0.57079(10) 0.39305(10) 0.0249(3) Uani 1 1 d . . . . .
H26 H 1.004961 0.537780 0.406550 0.030 Uiso 1 1 calc R . . . .
N2 N 0.19136(19) 0.51681(14) 0.44194(15) 0.0567(6) Uani 0.9704(7) 1 d . . P B 1
C13 C 0.98909(9) 0.50409(10) 0.19092(9) 0.0214(3) Uani 1 1 d . . . . .
C4 C 0.57227(11) 0.50257(10) 0.32151(11) 0.0275(3) Uani 1 1 d . . . . .
C10 C 0.90958(10) 0.20805(10) 0.37714(10) 0.0260(3) Uani 1 1 d . . . . .
H10 H 0.912308 0.152708 0.407338 0.031 Uiso 1 1 calc R . . . .
C2 C 0.27089(19) 0.51058(16) 0.45440(16) 0.0348(4) Uani 0.9704(7) 1 d . . P B 1
C5 C 0.60194(10) 0.68721(10) 0.47187(10) 0.0251(3) Uani 1 1 d . . . . .
C29 C 0.77979(10) 0.66912(10) 0.35345(10) 0.0273(3) Uani 1 1 d . . . . .
H29 H 0.723535 0.702371 0.340394 0.033 Uiso 1 1 calc R . . . .
C9 C 0.84060(10) 0.27087(10) 0.37706(10) 0.0270(3) Uani 1 1 d . . . . .
H9 H 0.797551 0.258147 0.407695 0.032 Uiso 1 1 calc R . . . .
C27 C 0.93565(11) 0.62951(10) 0.45830(10) 0.0286(3) Uani 1 1 d . . . . .
H27 H 0.984100 0.636682 0.515830 0.034 Uiso 1 1 calc R . . . .
C21 C 0.69201(11) 0.55499(11) -0.01941(10) 0.0310(3) Uani 1 1 d . . . . .
H21 H 0.686045 0.600934 -0.062963 0.037 Uiso 1 1 calc R . . . .
C24 C 0.70947(10) 0.41737(10) 0.10964(10) 0.0284(3) Uani 1 1 d . . . . .
H24 H 0.715156 0.371019 0.152701 0.034 Uiso 1 1 calc R . . . .
C14 C 1.04097(10) 0.58359(10) 0.21991(11) 0.0288(3) Uani 1 1 d . . . . .
H14 H 1.025134 0.623532 0.259685 0.035 Uiso 1 1 calc R . . . .
C18 C 1.01188(11) 0.44501(11) 0.12989(11) 0.0304(3) Uani 1 1 d . . . . .
H18 H 0.975676 0.392934 0.108451 0.037 Uiso 1 1 calc R . . . .
C22 C 0.61928(11) 0.49265(12) -0.03299(10) 0.0343(4) Uani 1 1 d . . . . .
H22 H 0.564427 0.496644 -0.085733 0.041 Uiso 1 1 calc R . . . .
C28 C 0.85135(11) 0.67784(10) 0.43899(10) 0.0283(3) Uani 1 1 d . . . . .
H28 H 0.842961 0.716410 0.483981 0.034 Uiso 1 1 calc R . . . .
C23 C 0.62760(11) 0.42451(12) 0.03131(11) 0.0370(4) Uani 1 1 d . . . . .
H23 H 0.578023 0.383077 0.022101 0.044 Uiso 1 1 calc R . . . .
N6 N 0.38398(13) 0.75116(11) 0.56764(15) 0.0592(5) Uani 1 1 d . . . . .
C6 C 0.41496(11) 0.68738(11) 0.55064(12) 0.0341(4) Uani 1 1 d . . . . .
C17 C 1.08881(13) 0.46471(13) 0.10166(13) 0.0409(4) Uani 1 1 d . . . . .
H17 H 1.105705 0.424721 0.062601 0.049 Uiso 1 1 calc R . . . .
C16 C 1.14083(12) 0.54363(13) 0.13120(13) 0.0417(4) Uani 1 1 d . . . . .
H16 H 1.192380 0.556514 0.111764 0.050 Uiso 1 1 calc R . . . .
C15 C 1.11670(11) 0.60294(12) 0.18902(13) 0.0374(4) Uani 1 1 d . . . . .
H15 H 1.151225 0.656396 0.207639 0.045 Uiso 1 1 calc R . . . .
B5 B 0.55492(11) 0.59713(11) 0.48520(11) 0.0210(3) Uani 1 1 d . . . . .
B2 B 0.37925(11) 0.50489(11) 0.47487(11) 0.0221(3) Uani 1 1 d . . . . .
B4 B 0.53916(11) 0.50281(11) 0.40784(11) 0.0219(3) Uani 1 1 d . . . . .
B6 B 0.45584(11) 0.59801(11) 0.52628(11) 0.0225(3) Uani 1 1 d . . . . .
B3 B 0.43073(11) 0.44586(11) 0.40121(11) 0.0230(3) Uani 1 1 d . . . . .
B1 B 0.43777(11) 0.56667(11) 0.40833(11) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.38527(13) 0.62848(14) 0.32316(13) 0.0305(4) Uani 0.9547(5) 1 d . . P A 1
I1 I 0.35841(19) 0.6696(2) 0.3134(2) 0.0305(4) Uani 0.0453(5) 1 d . . P A 2
C3 C 0.3737(2) 0.39593(18) 0.31147(18) 0.0355(3) Uani 0.8572(9) 1 d . . P C 1
N3 N 0.3325(2) 0.3588(2) 0.2441(2) 0.0541(7) Uani 0.8572(9) 1 d . . P C 1
I3 I 0.33515(9) 0.37945(7) 0.28266(7) 0.0355(3) Uani 0.1428(9) 1 d . . P C 2
I2 I 0.2317(5) 0.5157(4) 0.4473(4) 0.0348(4) Uani 0.0296(7) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C7 1.7982(13) . ?
P1 C19 1.7937(13) . ?
P1 C25 1.7845(13) . ?
P1 C13 1.7880(14) . ?
N5 C5 1.1285(19) . ?
C7 C8 1.3991(19) . ?
C7 C12 1.3897(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(2) . ?
C19 C20 1.3939(19) . ?
C19 C24 1.3841(19) . ?
N1 C1 1.100(3) . ?
N4 C4 1.122(2) . ?
C30 H30 0.9300 . ?
C30 C25 1.3869(18) . ?
C30 C29 1.387(2) . ?
C25 C26 1.3963(18) . ?
C12 H12 0.9300 . ?
C12 C11 1.3878(19) . ?
C11 H11 0.9300 . ?
C11 C10 1.380(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(2) . ?
N2 C2 1.135(4) . ?
C13 C14 1.389(2) . ?
C13 C18 1.396(2) . ?
C4 B4 1.551(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.381(2) . ?
C2 B2 1.534(3) . ?
C5 B5 1.546(2) . ?
C29 H29 0.9300 . ?
C29 C28 1.377(2) . ?
C9 H9 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.383(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.386(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.382(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(2) . ?
C28 H28 0.9300 . ?
C23 H23 0.9300 . ?
N6 C6 1.115(2) . ?
C6 B6 1.548(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.384(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.371(3) . ?
C15 H15 0.9300 . ?
B5 B2 1.783(2) 3_666 ?
B5 B4 1.784(2) . ?
B5 B6 1.785(2) . ?
B5 B3 1.783(2) 3_666 ?
B5 B1 1.791(2) . ?
B2 B4 1.785(2) 3_666 ?
B2 B6 1.784(2) . ?
B2 B3 1.784(2) . ?
B2 B1 1.792(2) . ?
B2 I2 2.093(7) . ?
B4 B6 1.779(2) 3_666 ?
B4 B3 1.789(2) . ?
B4 B1 1.779(2) . ?
B6 B3 1.791(2) 3_666 ?
B6 B1 1.781(2) . ?
B3 B1 1.785(2) . ?
B3 C3 1.527(3) . ?
B3 I3 2.116(2) . ?
B1 C1 1.558(2) . ?
B1 I1 2.148(4) . ?
C3 N3 1.138(4) . ?

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
C19 P1 C7 110.28(6) . . ?
C25 P1 C7 105.84(6) . . ?
C25 P1 C19 109.00(6) . . ?
C25 P1 C13 110.85(6) . . ?
C13 P1 C7 112.43(6) . . ?
C13 P1 C19 108.40(6) . . ?
C8 C7 P1 117.16(10) . . ?
C12 C7 P1 122.82(10) . . ?
C12 C7 C8 120.01(12) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.84(13) . . ?
C9 C8 H8 120.1 . . ?
C20 C19 P1 117.35(10) . . ?
C24 C19 P1 122.46(10) . . ?
C24 C19 C20 120.11(12) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C25 119.86(12) . . ?
C30 C25 P1 120.49(10) . . ?
C30 C25 C26 120.13(12) . . ?
C26 C25 P1 119.18(10) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.42(13) . . ?
C11 C12 H12 120.3 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.34(13) . . ?
C10 C11 H11 119.8 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.59(14) . . ?
C21 C20 H20 120.2 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.23(13) . . ?
C27 C26 H26 120.4 . . ?
C14 C13 P1 120.79(11) . . ?
C14 C13 C18 120.19(13) . . ?
C18 C13 P1 118.93(11) . . ?
N4 C4 B4 177.30(17) . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.58(13) . . ?
C9 C10 H10 119.7 . . ?
N2 C2 B2 177.5(3) . . ?
N5 C5 B5 178.17(15) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 119.91(13) . . ?
C28 C29 H29 120.0 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.79(14) . . ?
C10 C9 H9 120.1 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.59(13) . . ?
C28 C27 H27 119.7 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.12(14) . . ?
C22 C21 H21 119.9 . . ?
C19 C24 H24 120.2 . . ?
C19 C24 C23 119.58(14) . . ?
C23 C24 H24 120.2 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.46(15) . . ?
C15 C14 H14 120.3 . . ?
C13 C18 H18 120.3 . . ?
C17 C18 C13 119.31(15) . . ?
C17 C18 H18 120.3 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.23(14) . . ?
C23 C22 H22 119.9 . . ?
C29 C28 C27 120.28(13) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.35(15) . . ?
C22 C23 H23 119.8 . . ?
N6 C6 B6 178.82(19) . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.34(16) . . ?
C16 C17 H17 119.8 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.30(15) . . ?
C15 C16 H16 119.8 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.35(16) . . ?
C16 C15 H15 119.8 . . ?
C5 B5 B2 123.29(11) . 3_666 ?
C5 B5 B4 123.11(12) . . ?
C5 B5 B6 120.23(12) . . ?
C5 B5 B3 121.49(12) . 3_666 ?
C5 B5 B1 120.78(12) . . ?
B2 B5 B4 60.06(9) 3_666 . ?
B2 B5 B6 108.01(11) 3_666 . ?
B2 B5 B1 107.99(11) 3_666 . ?
B4 B5 B6 107.35(11) . . ?
B4 B5 B1 59.66(9) . . ?
B6 B5 B1 59.75(9) . . ?
B3 B5 B2 60.03(9) 3_666 3_666 ?
B3 B5 B4 107.90(11) 3_666 . ?
B3 B5 B6 60.24(9) 3_666 . ?
B3 B5 B1 108.14(11) 3_666 . ?
C2 B2 B5 122.06(14) . 3_666 ?
C2 B2 B4 120.92(14) . 3_666 ?
C2 B2 B6 121.01(14) . . ?
C2 B2 B3 122.99(14) . . ?
C2 B2 B1 122.39(13) . . ?
B5 B2 B4 59.99(9) 3_666 3_666 ?
B5 B2 B6 107.80(11) 3_666 . ?
B5 B2 B3 59.98(9) 3_666 . ?
B5 B2 B1 107.76(11) 3_666 . ?
B5 B2 I2 123.2(2) 3_666 . ?
B4 B2 B1 107.55(11) 3_666 . ?
B4 B2 I2 120.86(19) 3_666 . ?
B6 B2 B4 59.81(9) . 3_666 ?
B6 B2 B1 59.77(9) . . ?
B6 B2 I2 119.8(2) . . ?
B3 B2 B4 107.81(11) . 3_666 ?
B3 B2 B6 107.71(11) . . ?
B3 B2 B1 59.89(9) . . ?
B3 B2 I2 123.7(2) . . ?
B1 B2 I2 121.69(19) . . ?
C4 B4 B5 123.48(12) . . ?
C4 B4 B2 122.81(12) . 3_666 ?
C4 B4 B6 120.68(12) . 3_666 ?
C4 B4 B3 119.40(12) . . ?
C4 B4 B1 121.24(12) . . ?
B5 B4 B2 59.95(9) . 3_666 ?
B5 B4 B3 108.40(11) . . ?
B2 B4 B3 108.54(11) 3_666 . ?
B6 B4 B5 107.97(11) 3_666 . ?
B6 B4 B2 60.06(9) 3_666 3_666 ?
B6 B4 B3 60.24(9) 3_666 . ?
B1 B4 B5 60.37(9) . . ?
B1 B4 B2 108.47(11) . 3_666 ?
B1 B4 B6 108.18(11) . 3_666 ?
B1 B4 B3 60.03(9) . . ?
C6 B6 B5 121.88(12) . . ?
C6 B6 B2 121.05(12) . . ?
C6 B6 B4 121.35(12) . 3_666 ?
C6 B6 B3 121.59(13) . 3_666 ?
C6 B6 B1 121.68(13) . . ?
B5 B6 B3 59.83(9) . 3_666 ?
B2 B6 B5 108.67(11) . . ?
B2 B6 B3 108.52(11) . 3_666 ?
B4 B6 B5 108.06(11) 3_666 . ?
B4 B6 B2 60.14(9) 3_666 . ?
B4 B6 B3 60.14(9) 3_666 3_666 ?
B4 B6 B1 108.26(11) 3_666 . ?
B1 B6 B5 60.31(9) . . ?
B1 B6 B2 60.33(9) . . ?
B1 B6 B3 108.25(11) . 3_666 ?
B5 B3 B2 60.00(9) 3_666 . ?
B5 B3 B4 107.73(11) 3_666 . ?
B5 B3 B6 59.93(8) 3_666 3_666 ?
B5 B3 B1 108.09(11) 3_666 . ?
B5 B3 I3 118.99(10) 3_666 . ?
B2 B3 B4 107.87(11) . . ?
B2 B3 B6 107.74(11) . 3_666 ?
B2 B3 B1 60.27(9) . . ?
B2 B3 I3 116.98(10) . . ?
B4 B3 B6 59.62(9) . 3_666 ?
B4 B3 I3 126.50(10) . . ?
B6 B3 I3 125.08(11) 3_666 . ?
B1 B3 B4 59.70(9) . . ?
B1 B3 B6 107.43(11) . 3_666 ?
B1 B3 I3 121.44(10) . . ?
C3 B3 B5 122.75(15) . 3_666 ?
C3 B3 B2 124.77(15) . . ?
C3 B3 B4 119.38(15) . . ?
C3 B3 B6 119.65(15) . 3_666 ?
C3 B3 B1 122.55(15) . . ?
B5 B1 B2 108.04(11) . . ?
B5 B1 I1 116.73(12) . . ?
B2 B1 I1 118.52(12) . . ?
B4 B1 B5 59.96(9) . . ?
B4 B1 B2 107.98(11) . . ?
B4 B1 B6 107.74(11) . . ?
B4 B1 B3 60.27(9) . . ?
B4 B1 I1 129.98(13) . . ?
B6 B1 B5 59.94(9) . . ?
B6 B1 B2 59.90(9) . . ?
B6 B1 B3 107.78(11) . . ?
B6 B1 I1 110.66(13) . . ?
B3 B1 B5 108.26(11) . . ?
B3 B1 B2 59.84(9) . . ?
B3 B1 I1 131.04(13) . . ?
C1 B1 B5 119.69(13) . . ?
C1 B1 B2 124.40(12) . . ?
C1 B1 B4 119.37(13) . . ?
C1 B1 B6 123.11(14) . . ?
C1 B1 B3 122.05(13) . . ?
N1 C1 B1 177.00(19) . . ?
N3 C3 B3 178.9(3) . . ?

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
P1 C7 C8 C9 179.29(11) . . . . ?
P1 C7 C12 C11 -179.55(10) . . . . ?
P1 C19 C20 C21 -177.57(11) . . . . ?
P1 C19 C24 C23 176.80(12) . . . . ?
P1 C25 C26 C27 -174.96(12) . . . . ?
P1 C13 C14 C15 -177.67(12) . . . . ?
P1 C13 C18 C17 179.11(13) . . . . ?
C7 P1 C19 C20 -166.24(10) . . . . ?
C7 P1 C19 C24 17.11(14) . . . . ?
C7 P1 C25 C30 -115.52(12) . . . . ?
C7 P1 C25 C26 59.26(12) . . . . ?
C7 P1 C13 C14 -123.61(12) . . . . ?
C7 P1 C13 C18 59.82(13) . . . . ?
C7 C8 C9 C10 0.5(2) . . . . ?
C7 C12 C11 C10 -0.1(2) . . . . ?
C8 C7 C12 C11 1.28(19) . . . . ?
C19 P1 C7 C8 -71.40(11) . . . . ?
C19 P1 C7 C12 109.41(11) . . . . ?
C19 P1 C25 C30 3.07(13) . . . . ?
C19 P1 C25 C26 177.86(11) . . . . ?
C19 P1 C13 C14 114.22(12) . . . . ?
C19 P1 C13 C18 -62.35(13) . . . . ?
C19 C20 C21 C22 0.7(2) . . . . ?
C19 C24 C23 C22 0.5(3) . . . . ?
C30 C25 C26 C27 -0.2(2) . . . . ?
C30 C29 C28 C27 0.9(2) . . . . ?
C25 P1 C7 C8 46.35(11) . . . . ?
C25 P1 C7 C12 -132.85(11) . . . . ?
C25 P1 C19 C20 77.98(12) . . . . ?
C25 P1 C19 C24 -98.67(13) . . . . ?
C25 P1 C13 C14 -5.37(14) . . . . ?
C25 P1 C13 C18 178.06(11) . . . . ?
C25 C30 C29 C28 -0.2(2) . . . . ?
C25 C26 C27 C28 0.8(2) . . . . ?
C12 C7 C8 C9 -1.5(2) . . . . ?
C12 C11 C10 C9 -1.0(2) . . . . ?
C11 C10 C9 C8 0.7(2) . . . . ?
C20 C19 C24 C23 0.2(2) . . . . ?
C20 C21 C22 C23 0.1(2) . . . . ?
C26 C27 C28 C29 -1.2(2) . . . . ?
C13 P1 C7 C8 167.50(10) . . . . ?
C13 P1 C7 C12 -11.69(13) . . . . ?
C13 P1 C19 C20 -42.76(12) . . . . ?
C13 P1 C19 C24 140.59(12) . . . . ?
C13 P1 C25 C30 122.30(11) . . . . ?
C13 P1 C25 C26 -62.92(13) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C13 C18 C17 C16 -2.0(3) . . . . ?
C4 B4 B3 B5 147.77(13) . . . 3_666 ?
C4 B4 B3 B2 -148.87(12) . . . . ?
C4 B4 B3 B6 110.64(14) . . . 3_666 ?
C4 B4 B3 B1 -111.23(14) . . . . ?
C4 B4 B3 C3 1.5(2) . . . . ?
C4 B4 B3 I3 -2.63(19) . . . . ?
C4 B4 B1 B5 -113.41(15) . . . . ?
C4 B4 B1 B2 145.72(13) . . . . ?
C4 B4 B1 B6 -151.00(13) . . . . ?
C4 B4 B1 B3 108.25(15) . . . . ?
C4 B4 B1 C1 -4.1(2) . . . . ?
C4 B4 B1 I1 -12.3(2) . . . . ?
C2 B2 B6 C6 -0.6(2) . . . . ?
C2 B2 B6 B5 -149.32(14) . . . . ?
C2 B2 B6 B4 110.12(16) . . . 3_666 ?
C2 B2 B6 B3 147.19(14) . . . 3_666 ?
C2 B2 B6 B1 -111.90(16) . . . . ?
C2 B2 B3 B5 -110.84(16) . . . 3_666 ?
C2 B2 B3 B4 148.59(15) . . . . ?
C2 B2 B3 B6 -148.46(15) . . . 3_666 ?
C2 B2 B3 B1 111.21(16) . . . . ?
C2 B2 B3 C3 0.2(3) . . . . ?
C2 B2 B1 B5 146.76(16) . . . . ?
C2 B2 B1 B4 -149.85(16) . . . . ?
C2 B2 B1 B6 109.66(17) . . . . ?
C2 B2 B1 B3 -112.18(18) . . . . ?
C2 B2 B1 C1 -1.9(3) . . . . ?
C5 B5 B4 C4 0.8(2) . . . . ?
C5 B5 B4 B2 112.37(14) . . . 3_666 ?
C5 B5 B4 B6 149.83(12) . . . 3_666 ?
C5 B5 B4 B3 -146.41(12) . . . . ?
C5 B5 B4 B1 -109.04(14) . . . . ?
C5 B5 B6 C6 -0.7(2) . . . . ?
C5 B5 B6 B2 147.66(12) . . . . ?
C5 B5 B6 B4 -148.61(13) . . . 3_666 ?
C5 B5 B6 B3 -111.30(14) . . . 3_666 ?
C5 B5 B6 B1 110.23(14) . . . . ?
C5 B5 B1 B2 -146.41(13) . . . . ?
C5 B5 B1 B4 112.83(14) . . . . ?
C5 B5 B1 B6 -109.33(14) . . . . ?
C5 B5 B1 B3 150.26(12) . . . . ?
C5 B5 B1 C1 4.0(2) . . . . ?
C5 B5 B1 I1 -9.8(2) . . . . ?
C29 C30 C25 P1 174.57(11) . . . . ?
C29 C30 C25 C26 -0.2(2) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C24 C19 C20 C21 -0.8(2) . . . . ?
C14 C13 C18 C17 2.5(2) . . . . ?
C18 C13 C14 C15 -1.1(2) . . . . ?
C18 C17 C16 C15 0.2(3) . . . . ?
C6 B6 B1 B5 111.25(15) . . . . ?
C6 B6 B1 B2 -110.24(15) . . . . ?
C6 B6 B1 B4 148.85(13) . . . . ?
C6 B6 B1 B3 -147.52(13) . . . . ?
C6 B6 B1 C1 3.4(2) . . . . ?
C6 B6 B1 I1 1.55(18) . . . . ?
C17 C16 C15 C14 1.2(3) . . . . ?
B5 B2 B6 C6 -148.15(13) 3_666 . . . ?
B5 B2 B6 B5 63.18(14) 3_666 . . . ?
B5 B2 B6 B4 -37.39(10) 3_666 . . 3_666 ?
B5 B2 B6 B3 -0.31(14) 3_666 . . 3_666 ?
B5 B2 B6 B1 100.59(11) 3_666 . . . ?
B5 B2 B3 B4 -100.56(12) 3_666 . . . ?
B5 B2 B3 B6 -37.61(10) 3_666 . . 3_666 ?
B5 B2 B3 B1 -137.95(11) 3_666 . . . ?
B5 B2 B3 C3 111.08(18) 3_666 . . . ?
B5 B2 B3 I3 109.51(12) 3_666 . . . ?
B5 B2 B1 B5 -63.55(15) 3_666 . . . ?
B5 B2 B1 B4 -0.15(15) 3_666 . . . ?
B5 B2 B1 B6 -100.65(12) 3_666 . . . ?
B5 B2 B1 B3 37.51(10) 3_666 . . . ?
B5 B2 B1 C1 147.75(15) 3_666 . . . ?
B5 B2 B1 I1 160.78(14) 3_666 . . . ?
B5 B4 B3 B5 -63.48(14) . . . 3_666 ?
B5 B4 B3 B2 -0.13(14) . . . . ?
B5 B4 B3 B6 -100.62(12) . . . 3_666 ?
B5 B4 B3 B1 37.51(10) . . . . ?
B5 B4 B3 C3 150.23(16) . . . . ?
B5 B4 B3 I3 146.12(11) . . . . ?
B5 B4 B1 B2 -100.86(12) . . . . ?
B5 B4 B1 B6 -37.59(10) . . . . ?
B5 B4 B1 B3 -138.34(11) . . . . ?
B5 B4 B1 C1 109.34(15) . . . . ?
B5 B4 B1 I1 101.13(17) . . . . ?
B5 B6 B1 B2 138.50(11) . . . . ?
B5 B6 B1 B4 37.60(10) . . . . ?
B5 B6 B1 B3 101.22(11) . . . . ?
B5 B6 B1 C1 -107.81(15) . . . . ?
B5 B6 B1 I1 -109.70(13) . . . . ?
B5 B3 B1 B5 63.08(14) 3_666 . . . ?
B5 B3 B1 B2 -37.60(10) 3_666 . . . ?
B5 B3 B1 B4 100.38(11) 3_666 . . . ?
B5 B3 B1 B6 -0.30(14) 3_666 . . . ?
B5 B3 B1 C1 -151.64(13) 3_666 . . . ?
B5 B3 B1 I1 -140.68(16) 3_666 . . . ?
B2 B5 B4 C4 -111.59(15) 3_666 . . . ?
B2 B5 B4 B6 37.46(10) 3_666 . . 3_666 ?
B2 B5 B4 B3 101.22(11) 3_666 . . . ?
B2 B5 B4 B1 138.59(11) 3_666 . . . ?
B2 B5 B6 C6 148.33(14) 3_666 . . . ?
B2 B5 B6 B2 -63.31(14) 3_666 . . . ?
B2 B5 B6 B4 0.41(15) 3_666 . . 3_666 ?
B2 B5 B6 B3 37.72(11) 3_666 . . 3_666 ?
B2 B5 B6 B1 -100.74(12) 3_666 . . . ?
B2 B5 B1 B2 63.69(14) 3_666 . . . ?
B2 B5 B1 B4 -37.06(10) 3_666 . . . ?
B2 B5 B1 B6 100.77(12) 3_666 . . . ?
B2 B5 B1 B3 0.37(14) 3_666 . . . ?
B2 B5 B1 C1 -145.87(14) 3_666 . . . ?
B2 B5 B1 I1 -159.73(14) 3_666 . . . ?
B2 B4 B3 B5 0.09(15) 3_666 . . 3_666 ?
B2 B4 B3 B2 63.45(14) 3_666 . . . ?
B2 B4 B3 B6 -37.04(11) 3_666 . . 3_666 ?
B2 B4 B3 B1 101.09(12) 3_666 . . . ?
B2 B4 B3 C3 -146.19(16) 3_666 . . . ?
B2 B4 B3 I3 -150.30(11) 3_666 . . . ?
B2 B4 B1 B5 37.13(10) 3_666 . . . ?
B2 B4 B1 B2 -63.73(15) 3_666 . . . ?
B2 B4 B1 B6 -0.46(15) 3_666 . . . ?
B2 B4 B1 B3 -101.21(12) 3_666 . . . ?
B2 B4 B1 C1 146.47(14) 3_666 . . . ?
B2 B4 B1 I1 138.27(15) 3_666 . . . ?
B2 B6 B1 B5 -138.50(11) . . . . ?
B2 B6 B1 B4 -100.90(12) . . . . ?
B2 B6 B1 B3 -37.28(10) . . . . ?
B2 B6 B1 C1 113.69(15) . . . . ?
B2 B6 B1 I1 111.80(12) . . . . ?
B2 B3 B1 B5 100.69(12) . . . . ?
B2 B3 B1 B4 137.98(11) . . . . ?
B2 B3 B1 B6 37.31(10) . . . . ?
B2 B3 B1 C1 -114.03(15) . . . . ?
B2 B3 B1 I1 -103.08(17) . . . . ?
B4 B5 B6 C6 -148.30(14) . . . . ?
B4 B5 B6 B2 0.05(14) . . . . ?
B4 B5 B6 B4 63.78(14) . . . 3_666 ?
B4 B5 B6 B3 101.09(12) . . . 3_666 ?
B4 B5 B6 B1 -37.37(10) . . . . ?
B4 B5 B1 B2 100.76(12) . . . . ?
B4 B5 B1 B6 137.83(11) . . . . ?
B4 B5 B1 B3 37.43(10) . . . . ?
B4 B5 B1 C1 -108.81(15) . . . . ?
B4 B5 B1 I1 -122.67(15) . . . . ?
B4 B2 B6 C6 -110.77(15) 3_666 . . . ?
B4 B2 B6 B5 100.57(11) 3_666 . . . ?
B4 B2 B6 B3 37.07(10) 3_666 . . 3_666 ?
B4 B2 B6 B1 137.98(11) 3_666 . . . ?
B4 B2 B3 B5 37.59(10) 3_666 . . 3_666 ?
B4 B2 B3 B4 -62.97(14) 3_666 . . . ?
B4 B2 B3 B6 -0.02(14) 3_666 . . 3_666 ?
B4 B2 B3 B1 -100.36(12) 3_666 . . . ?
B4 B2 B3 C3 148.67(17) 3_666 . . . ?
B4 B2 B3 I3 147.11(10) 3_666 . . . ?
B4 B2 B1 B5 -0.26(14) 3_666 . . . ?
B4 B2 B1 B4 63.13(15) 3_666 . . . ?
B4 B2 B1 B6 -37.36(10) 3_666 . . . ?
B4 B2 B1 B3 100.80(11) 3_666 . . . ?
B4 B2 B1 C1 -148.97(15) 3_666 . . . ?
B4 B2 B1 I1 -135.93(14) 3_666 . . . ?
B4 B6 B1 B5 -100.82(11) 3_666 . . . ?
B4 B6 B1 B2 37.68(10) 3_666 . . . ?
B4 B6 B1 B4 -63.22(14) 3_666 . . . ?
B4 B6 B1 B3 0.40(14) 3_666 . . . ?
B4 B6 B1 C1 151.37(13) 3_666 . . . ?
B4 B6 B1 I1 149.48(12) 3_666 . . . ?
B4 B3 B1 B5 -37.30(10) . . . . ?
B4 B3 B1 B2 -137.98(11) . . . . ?
B4 B3 B1 B6 -100.68(11) . . . . ?
B4 B3 B1 C1 107.99(15) . . . . ?
B4 B3 B1 I1 118.94(18) . . . . ?
B6 B5 B4 C4 147.23(13) . . . . ?
B6 B5 B4 B2 -101.18(11) . . . 3_666 ?
B6 B5 B4 B6 -63.72(14) . . . 3_666 ?
B6 B5 B4 B3 0.05(14) . . . . ?
B6 B5 B4 B1 37.41(10) . . . . ?
B6 B5 B1 B2 -37.08(10) . . . . ?
B6 B5 B1 B4 -137.83(11) . . . . ?
B6 B5 B1 B3 -100.40(12) . . . . ?
B6 B5 B1 C1 113.36(16) . . . . ?
B6 B5 B1 I1 99.49(15) . . . . ?
B6 B2 B3 B5 100.72(11) . . . 3_666 ?
B6 B2 B3 B4 0.16(14) . . . . ?
B6 B2 B3 B6 63.11(14) . . . 3_666 ?
B6 B2 B3 B1 -37.23(10) . . . . ?
B6 B2 B3 C3 -148.20(17) . . . . ?
B6 B2 B3 I3 -149.76(10) . . . . ?
B6 B2 B1 B5 37.10(10) . . . . ?
B6 B2 B1 B4 100.49(12) . . . . ?
B6 B2 B1 B3 138.16(11) . . . . ?
B6 B2 B1 C1 -111.61(17) . . . . ?
B6 B2 B1 I1 -98.57(15) . . . . ?
B6 B4 B3 B5 37.14(10) 3_666 . . 3_666 ?
B6 B4 B3 B2 100.49(12) 3_666 . . . ?
B6 B4 B3 B1 138.13(12) 3_666 . . . ?
B6 B4 B3 C3 -109.15(18) 3_666 . . . ?
B6 B4 B3 I3 -113.26(14) 3_666 . . . ?
B6 B4 B1 B5 100.76(12) 3_666 . . . ?
B6 B4 B1 B2 -0.10(15) 3_666 . . . ?
B6 B4 B1 B6 63.17(15) 3_666 . . . ?
B6 B4 B1 B3 -37.58(11) 3_666 . . . ?
B6 B4 B1 C1 -149.90(14) 3_666 . . . ?
B6 B4 B1 I1 -158.10(15) 3_666 . . . ?
B6 B3 B1 B5 -0.18(14) 3_666 . . . ?
B6 B3 B1 B2 -100.86(11) 3_666 . . . ?
B6 B3 B1 B4 37.12(10) 3_666 . . . ?
B6 B3 B1 B6 -63.56(14) 3_666 . . . ?
B6 B3 B1 C1 145.10(13) 3_666 . . . ?
B6 B3 B1 I1 156.06(16) 3_666 . . . ?
B3 B5 B4 C4 -149.22(13) 3_666 . . . ?
B3 B5 B4 B2 -37.63(10) 3_666 . . 3_666 ?
B3 B5 B4 B6 -0.17(14) 3_666 . . 3_666 ?
B3 B5 B4 B3 63.59(14) 3_666 . . . ?
B3 B5 B4 B1 100.95(11) 3_666 . . . ?
B3 B5 B6 C6 110.61(16) 3_666 . . . ?
B3 B5 B6 B2 -101.04(12) 3_666 . . . ?
B3 B5 B6 B4 -37.31(11) 3_666 . . 3_666 ?
B3 B5 B6 B1 -138.46(12) 3_666 . . . ?
B3 B5 B1 B2 0.21(14) 3_666 . . . ?
B3 B5 B1 B4 -100.55(12) 3_666 . . . ?
B3 B5 B1 B6 37.28(10) 3_666 . . . ?
B3 B5 B1 B3 -63.12(14) 3_666 . . . ?
B3 B5 B1 C1 150.64(14) 3_666 . . . ?
B3 B5 B1 I1 136.78(15) 3_666 . . . ?
B3 B2 B6 C6 148.54(13) . . . . ?
B3 B2 B6 B5 -0.13(14) . . . . ?
B3 B2 B6 B4 -100.70(11) . . . 3_666 ?
B3 B2 B6 B3 -63.63(14) . . . 3_666 ?
B3 B2 B6 B1 37.28(10) . . . . ?
B3 B2 B1 B5 -101.06(12) . . . . ?
B3 B2 B1 B4 -37.67(11) . . . . ?
B3 B2 B1 B6 -138.16(11) . . . . ?
B3 B2 B1 C1 110.24(17) . . . . ?
B3 B2 B1 I1 123.27(16) . . . . ?
B3 B4 B1 B5 138.34(11) . . . . ?
B3 B4 B1 B2 37.48(10) . . . . ?
B3 B4 B1 B6 100.75(12) . . . . ?
B3 B4 B1 C1 -112.32(15) . . . . ?
B3 B4 B1 I1 -120.53(17) . . . . ?
B3 B6 B1 B5 -37.13(10) 3_666 . . . ?
B3 B6 B1 B2 101.37(12) 3_666 . . . ?
B3 B6 B1 B4 0.47(14) 3_666 . . . ?
B3 B6 B1 B3 64.09(14) 3_666 . . . ?
B3 B6 B1 C1 -144.94(13) 3_666 . . . ?
B3 B6 B1 I1 -146.83(12) 3_666 . . . ?
B1 B5 B4 C4 109.82(15) . . . . ?
B1 B5 B4 B2 -138.59(11) . . . 3_666 ?
B1 B5 B4 B6 -101.13(11) . . . 3_666 ?
B1 B5 B4 B3 -37.36(10) . . . . ?
B1 B5 B6 C6 -110.93(16) . . . . ?
B1 B5 B6 B2 37.43(10) . . . . ?
B1 B5 B6 B4 101.15(12) . . . 3_666 ?
B1 B5 B6 B3 138.46(12) . . . 3_666 ?
B1 B2 B6 C6 111.25(15) . . . . ?
B1 B2 B6 B5 -37.41(10) . . . . ?
B1 B2 B6 B4 -137.98(11) . . . 3_666 ?
B1 B2 B6 B3 -100.91(12) . . . 3_666 ?
B1 B2 B3 B5 137.95(11) . . . 3_666 ?
B1 B2 B3 B4 37.39(10) . . . . ?
B1 B2 B3 B6 100.34(12) . . . 3_666 ?
B1 B2 B3 C3 -110.97(18) . . . . ?
B1 B2 B3 I3 -112.54(11) . . . . ?
B1 B4 B3 B5 -100.99(12) . . . 3_666 ?
B1 B4 B3 B2 -37.64(10) . . . . ?
B1 B4 B3 B6 -138.13(12) . . . 3_666 ?
B1 B4 B3 C3 112.72(17) . . . . ?
B1 B4 B3 I3 108.61(13) . . . . ?
C3 B3 B1 B5 -144.82(17) . . . . ?
C3 B3 B1 B2 114.49(18) . . . . ?
C3 B3 B1 B4 -107.53(18) . . . . ?
C3 B3 B1 B6 151.80(17) . . . . ?
C3 B3 B1 C1 0.5(2) . . . . ?
I3 B3 B1 B5 -154.05(10) . . . . ?
I3 B3 B1 B2 105.26(12) . . . . ?
I3 B3 B1 B4 -116.76(12) . . . . ?
I3 B3 B1 B6 142.57(11) . . . . ?
I3 B3 B1 I1 2.2(2) . . . . ?
I2 B2 B6 C6 -0.3(3) . . . . ?
I2 B2 B6 B5 -148.9(2) . . . . ?
I2 B2 B6 B4 110.5(2) . . . 3_666 ?
I2 B2 B6 B3 147.6(2) . . . 3_666 ?
I2 B2 B6 B1 -111.5(2) . . . . ?
I2 B2 B3 B5 -112.0(2) . . . 3_666 ?
I2 B2 B3 B4 147.4(2) . . . . ?
I2 B2 B3 B6 -149.6(2) . . . 3_666 ?
I2 B2 B3 B1 110.0(2) . . . . ?
I2 B2 B3 I3 -2.5(3) . . . . ?
I2 B2 B1 B5 145.6(2) . . . . ?
I2 B2 B1 B4 -151.0(2) . . . . ?
I2 B2 B1 B6 108.5(2) . . . . ?
I2 B2 B1 B3 -113.4(3) . . . . ?
I2 B2 B1 I1 9.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.099
_oxdiff_exptl_absorpt_empirical_full_min 0.875
_chemical_name_systematic        
Bis-(tetraphenylphosphonium)-dodecacyano-closo-dodecaborate
