# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_qinhaoni-xpf_0411_auto
_database_code_depnum_ccdc_archive 'CCDC 2381718'
loop_
_audit_author_name
_audit_author_address
qinhn
;lanzhou university
China
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H29 B N2 O3)'
_chemical_formula_sum            'C60 H57 B2 N4 O6'
_chemical_formula_weight         951.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.04999(19)
_cell_length_b                   23.4910(6)
_cell_length_c                   22.4123(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.7718(17)
_cell_angle_gamma                90
_cell_volume                     5715.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13467
_cell_measurement_temperature    286(3)
_cell_measurement_theta_max      74.4720
_cell_measurement_theta_min      2.7610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
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    1.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43890
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.555
_diffrn_reflns_theta_min         2.751
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      286(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -47.00   0.50    0.90    --  -44.57 109.00  57.00   70
  2  ω     22.00  47.00   0.50    0.90    --   44.57-109.00 -38.00   50
  3  ω   -127.00-100.00   0.50    2.00    -- -100.00-109.00 -38.00   54
  4  ω    -99.00 -29.00   0.50    2.00    -- -100.00 109.00  57.00  140
  5  ω     50.00 108.00   0.50    2.00    --  107.41-109.00 -38.00  116
  6  ω     94.00 145.00   0.50    2.00    --  107.41 109.00  57.00  102
  7  ω    -21.00  22.00   0.50    0.90    --   44.57 -19.00  30.00   86
  8  ω    -13.00  22.00   0.50    0.90    --   44.57 -19.00-120.00   70
  9  ω     -9.00  20.00   0.50    0.90    --   44.57 -19.00 -60.00   58
 10  ω    -33.00  23.00   0.50    0.90    --   44.57 -19.00 -30.00  112
 11  ω    -31.00  32.00   0.50    0.90    --   44.57 -37.00-150.00  126
 12  ω    -30.00  23.00   0.50    0.90    --   44.57 -19.00  90.00  106
 13  ω   -112.00 -49.00   0.50    2.00    -- -100.00 125.00 150.00  126
 14  ω    -54.00 -26.00   0.50    2.00    -- -100.00  45.00-120.00   56
 15  ω    -54.00 -29.00   0.50    2.00    -- -100.00  45.00  60.00   50
 16  ω    -65.00 -33.00   0.50    2.00    -- -100.00  61.00   0.00   64
 17  ω    -54.00 -27.00   0.50    2.00    -- -100.00  45.00 -60.00   54
 18  ω    -92.00 -67.00   0.50    2.00    -- -100.00 125.00  90.00   50
 19  ω    -54.00 -29.00   0.50    2.00    -- -100.00  45.00  30.00   50
 20  ω    -53.00 -25.00   0.50    2.00    -- -100.00  45.00  90.00   56
 21  ω    -54.00 -29.00   0.50    2.00    -- -100.00  45.00   0.00   50
 22  ω    -50.00 -25.00   0.50    2.00    -- -100.00  45.00-180.00   50
 23  ω   -112.00 -27.00   0.50    2.00    -- -100.00 125.00-150.00  170
 24  ω    -52.00 -25.00   0.50    2.00    -- -100.00  45.00-150.00   54
 25  ω   -106.00 -78.00   0.50    2.00    -- -100.00 125.00   0.00   56
 26  ω    -71.00 -26.00   0.50    2.00    -- -100.00 125.00   0.00   90
 27  ω    -54.00 -29.00   0.50    2.00    -- -100.00  45.00 -90.00   50
 28  ω     87.00 136.00   0.50    2.00    --  107.41  45.00-150.00   98
 29  ω     39.00  87.00   0.50    2.00    --  107.41-125.00 -60.00   96
 30  ω     34.00  59.00   0.50    2.00    --  107.41 -61.00 -30.00   50
 31  ω    141.00 175.00   0.50    2.00    --  107.41  45.00-150.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0209260000
_diffrn_orient_matrix_UB_12      0.0634184000
_diffrn_orient_matrix_UB_13      -0.0123700000
_diffrn_orient_matrix_UB_21      0.0403313000
_diffrn_orient_matrix_UB_22      0.0104677000
_diffrn_orient_matrix_UB_23      0.0686983000
_diffrn_orient_matrix_UB_31      0.1344554000
_diffrn_orient_matrix_UB_32      -0.0129944000
_diffrn_orient_matrix_UB_33      -0.0048696000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8288
_reflns_number_total             11257
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         11257
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.041
_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)+(0.0654P)²+0.5202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1283
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C16(H16), C18(H18), C20(H20), C23(H23), C24(H24),
 C27(H27), C28(H28), C30(H30), C33(H33), C36(H36), C39(H39), C42(H42), C44(H44),
  C47(H47), C48(H48), C49(H49), C51(H51), C21(H21), C25(H25), C26(H26),
 C32(H32), C34(H34), C35(H35), C37(H37), C38(H38), C41(H41), C43(H43), C45(H45),
  C46(H46), C50(H50), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60)
3.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C40(H40A,H40B,H40C), C53(H53A,H53B,H53C), C19(H19A,H19B,
 H19C), C52(H52A,H52B,H52C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.05274(9) 0.84247(5) 0.32974(5) 0.0516(3) Uani 1 1 d . . . . .
O2 O -0.13958(9) 0.75787(5) 0.33914(5) 0.0550(3) Uani 1 1 d . . . . .
O5 O -0.07057(13) 0.66990(6) 0.62171(5) 0.0733(4) Uani 1 1 d . . . . .
N1 N 0.08171(11) 0.71288(5) 0.40206(5) 0.0429(3) Uani 1 1 d . . . . .
N3 N 0.20990(12) 0.70022(6) 0.33778(6) 0.0484(3) Uani 1 1 d . . . . .
C1 C -0.04982(13) 0.78811(7) 0.34771(6) 0.0428(3) Uani 1 1 d . . . . .
C2 C 0.03922(13) 0.70122(7) 0.45813(6) 0.0439(3) Uani 1 1 d . . . . .
C3 C 0.14457(13) 0.81062(6) 0.42479(6) 0.0416(3) Uani 1 1 d . . . . .
C4 C 0.08008(12) 0.77109(6) 0.37508(6) 0.0411(3) Uani 1 1 d . . . . .
C10 C 0.16240(13) 0.67859(7) 0.38203(6) 0.0457(3) Uani 1 1 d . . . . .
C11 C 0.05993(13) 0.75025(8) 0.25012(7) 0.0503(4) Uani 1 1 d . . . . .
C12 C 0.08221(14) 0.84951(7) 0.45424(6) 0.0470(3) Uani 1 1 d . . . . .
H12 H -0.002334 0.853944 0.441598 0.056 Uiso 1 1 calc R U . . .
C13 C 0.26110(14) 0.80575(7) 0.30978(6) 0.0489(4) Uani 1 1 d . . . . .
C14 C -0.04125(16) 0.67928(7) 0.56603(7) 0.0543(4) Uani 1 1 d . . . . .
C15 C -0.08153(15) 0.68697(8) 0.45782(7) 0.0543(4) Uani 1 1 d . . . . .
H15 H -0.136537 0.684477 0.421041 0.065 Uiso 1 1 calc R U . . .
C16 C 0.27096(14) 0.80493(8) 0.44561(7) 0.0531(4) Uani 1 1 d . . . . .
H16 H 0.315157 0.778866 0.426940 0.064 Uiso 1 1 calc R U . . .
C18 C 0.12061(15) 0.70399(8) 0.51311(7) 0.0541(4) Uani 1 1 d . . . . .
H18 H 0.202524 0.713669 0.513969 0.065 Uiso 1 1 calc R U . . .
C20 C 0.08080(16) 0.69248(8) 0.56654(7) 0.0583(4) Uani 1 1 d . . . . .
H20 H 0.136433 0.693608 0.603199 0.070 Uiso 1 1 calc R U . . .
C23 C -0.12251(16) 0.67625(8) 0.51153(8) 0.0597(4) Uani 1 1 d . . . . .
H23 H -0.204652 0.667046 0.510737 0.072 Uiso 1 1 calc R U . . .
C24 C 0.14318(17) 0.88198(8) 0.50217(7) 0.0583(4) Uani 1 1 d . . . . .
H24 H 0.099527 0.907963 0.521244 0.070 Uiso 1 1 calc R U . . .
C27 C 0.00417(16) 0.69843(9) 0.23371(8) 0.0617(5) Uani 1 1 d . . . . .
H27 H 0.023721 0.667621 0.259791 0.074 Uiso 1 1 calc R U . . .
C28 C 0.33172(16) 0.83716(9) 0.49333(8) 0.0627(5) Uani 1 1 d . . . . .
H28 H 0.416127 0.832781 0.506543 0.075 Uiso 1 1 calc R U . . .
C30 C 0.26716(18) 0.87593(9) 0.52147(8) 0.0653(5) Uani 1 1 d . . . . .
H30 H 0.308056 0.897893 0.553518 0.078 Uiso 1 1 calc R U . . .
C31 C 0.19339(17) 0.62147(8) 0.40818(8) 0.0607(4) Uani 1 1 d . . . . .
H31A H 0.250676 0.625131 0.445868 0.091 Uiso 1 1 calc R U . . .
H31B H 0.229810 0.599098 0.380338 0.091 Uiso 1 1 calc R U . . .
H31C H 0.119803 0.603107 0.415323 0.091 Uiso 1 1 calc R U . . .
C33 C 0.38111(15) 0.78992(9) 0.30691(8) 0.0617(5) Uani 1 1 d . . . . .
H33 H 0.400521 0.751411 0.306541 0.074 Uiso 1 1 calc R U . . .
C36 C 0.02775(18) 0.79437(10) 0.20843(8) 0.0671(5) Uani 1 1 d . . . . .
H36 H 0.063791 0.829964 0.216778 0.080 Uiso 1 1 calc R U . . .
C39 C 0.23780(17) 0.86398(8) 0.30848(8) 0.0632(4) Uani 1 1 d . . . . .
H39 H 0.158573 0.876507 0.309960 0.076 Uiso 1 1 calc R U . . .
C40 C -0.16721(17) 0.86410(9) 0.29685(9) 0.0705(5) Uani 1 1 d . . . . .
H40A H -0.191262 0.842773 0.260000 0.106 Uiso 1 1 calc R U . . .
H40B H -0.157599 0.903462 0.287196 0.106 Uiso 1 1 calc R U . . .
H40C H -0.229467 0.860563 0.321306 0.106 Uiso 1 1 calc R U . . .
C42 C -0.07973(18) 0.69040(11) 0.17999(9) 0.0771(6) Uani 1 1 d . . . . .
H42 H -0.115342 0.654822 0.170922 0.093 Uiso 1 1 calc R U . . .
C44 C 0.47276(18) 0.82971(12) 0.30458(10) 0.0799(6) Uani 1 1 d . . . . .
H44 H 0.552608 0.817617 0.303856 0.096 Uiso 1 1 calc R U . . .
C47 C -0.11004(19) 0.73444(13) 0.14055(9) 0.0836(7) Uani 1 1 d . . . . .
H47 H -0.166124 0.729176 0.104500 0.100 Uiso 1 1 calc R U . . .
C48 C -0.0570(2) 0.78648(13) 0.15457(9) 0.0833(7) Uani 1 1 d . . . . .
H48 H -0.077656 0.816863 0.128010 0.100 Uiso 1 1 calc R U . . .
C49 C 0.3281(2) 0.90382(10) 0.30508(11) 0.0797(6) Uani 1 1 d . . . . .
H49 H 0.308898 0.942400 0.303954 0.096 Uiso 1 1 calc R U . . .
C51 C 0.4466(2) 0.88655(12) 0.30334(11) 0.0852(7) Uani 1 1 d . . . . .
H51 H 0.507834 0.913244 0.301349 0.102 Uiso 1 1 calc R U . . .
C53 C -0.1945(2) 0.65748(11) 0.62468(10) 0.0887(7) Uani 1 1 d . . . . .
H53A H -0.218193 0.622336 0.603897 0.133 Uiso 1 1 calc R U . . .
H53B H -0.246612 0.687627 0.605748 0.133 Uiso 1 1 calc R U . . .
H53C H -0.202849 0.654061 0.666398 0.133 Uiso 1 1 calc R U . . .
B1 B 0.15614(15) 0.75927(8) 0.31450(7) 0.0451(4) Uani 1 1 d . . . . .
O3 O 0.33854(10) 0.59870(5) 0.29146(5) 0.0588(3) Uani 1 1 d . . . . .
O4 O 0.43187(11) 0.51398(5) 0.29960(6) 0.0597(3) Uani 1 1 d . . . . .
O6 O 0.16159(12) 0.69216(8) 0.01856(6) 0.0860(5) Uani 1 1 d . . . . .
N2 N 0.50997(11) 0.64386(5) 0.22682(5) 0.0433(3) Uani 1 1 d . . . . .
N4 N 0.69072(12) 0.65549(6) 0.28814(6) 0.0494(3) Uani 1 1 d . . . . .
C5 C 0.60819(13) 0.67711(7) 0.24474(7) 0.0447(3) Uani 1 1 d . . . . .
C6 C 0.54934(13) 0.54558(7) 0.20301(7) 0.0460(3) Uani 1 1 d . . . . .
C7 C 0.42073(13) 0.65625(7) 0.17234(6) 0.0446(3) Uani 1 1 d . . . . .
C8 C 0.52906(13) 0.58539(6) 0.25394(6) 0.0435(3) Uani 1 1 d . . . . .
C9 C 0.42088(14) 0.56850(7) 0.28204(7) 0.0472(3) Uani 1 1 d . . . . .
C17 C 0.75966(15) 0.55021(8) 0.31875(7) 0.0571(4) Uani 1 1 d . . . . .
C19 C 0.62136(16) 0.73331(8) 0.21663(8) 0.0583(4) Uani 1 1 d . . . . .
H19A H 0.642597 0.727968 0.177383 0.087 Uiso 1 1 calc R U . . .
H19B H 0.685098 0.754677 0.242005 0.087 Uiso 1 1 calc R U . . .
H19C H 0.544930 0.753708 0.212281 0.087 Uiso 1 1 calc R U . . .
C21 C 0.66030(15) 0.54607(8) 0.18227(7) 0.0543(4) Uani 1 1 d . . . . .
H21 H 0.725705 0.567586 0.202784 0.065 Uiso 1 1 calc R U . . .
C22 C 0.60757(14) 0.60957(8) 0.37787(7) 0.0537(4) Uani 1 1 d . . . . .
C25 C 0.30454(15) 0.67491(8) 0.17566(7) 0.0564(4) Uani 1 1 d . . . . .
H25 H 0.282336 0.679460 0.213409 0.068 Uiso 1 1 calc R U . . .
C26 C 0.45286(15) 0.65100(8) 0.11623(7) 0.0595(4) Uani 1 1 d . . . . .
H26 H 0.531967 0.639178 0.113499 0.071 Uiso 1 1 calc R U . . .
C29 C 0.25210(15) 0.68034(9) 0.06754(7) 0.0594(4) Uani 1 1 d . . . . .
C32 C 0.45424(17) 0.51359(8) 0.17050(8) 0.0603(4) Uani 1 1 d . . . . .
H32 H 0.378677 0.512818 0.183080 0.072 Uiso 1 1 calc R U . . .
C34 C 0.67509(19) 0.51505(8) 0.13153(8) 0.0648(5) Uani 1 1 d . . . . .
H34 H 0.750288 0.515649 0.118594 0.078 Uiso 1 1 calc R U . . .
C35 C 0.22066(16) 0.68695(10) 0.12382(8) 0.0678(5) Uani 1 1 d . . . . .
H35 H 0.142230 0.699633 0.126709 0.081 Uiso 1 1 calc R U . . .
C37 C 0.36929(17) 0.66304(9) 0.06392(7) 0.0664(5) Uani 1 1 d . . . . .
H37 H 0.392251 0.659450 0.026237 0.080 Uiso 1 1 calc R U . . .
C38 C 0.56981(16) 0.66320(9) 0.39346(8) 0.0659(5) Uani 1 1 d . . . . .
H38 H 0.570767 0.693036 0.366279 0.079 Uiso 1 1 calc R U . . .
C41 C 0.7371(2) 0.49211(9) 0.32366(10) 0.0764(6) Uani 1 1 d . . . . .
H41 H 0.657450 0.480091 0.324952 0.092 Uiso 1 1 calc R U . . .
C43 C 0.5795(2) 0.48350(9) 0.10031(9) 0.0732(5) Uani 1 1 d . . . . .
H43 H 0.589527 0.462770 0.066221 0.088 Uiso 1 1 calc R U . . .
C45 C 0.88053(17) 0.56516(11) 0.31659(10) 0.0779(6) Uani 1 1 d . . . . .
H45 H 0.900288 0.603476 0.314275 0.094 Uiso 1 1 calc R U . . .
C46 C 0.4688(2) 0.48271(9) 0.11975(10) 0.0766(6) Uani 1 1 d . . . . .
H46 H 0.403483 0.461401 0.098781 0.092 Uiso 1 1 calc R U . . .
C50 C 0.6044(2) 0.56778(10) 0.42103(9) 0.0818(6) Uani 1 1 d . . . . .
H50 H 0.630237 0.531218 0.413539 0.098 Uiso 1 1 calc R U . . .
C52 C 0.3418(2) 0.49245(10) 0.33247(11) 0.0838(6) Uani 1 1 d . . . . .
H52A H 0.260666 0.500049 0.309948 0.126 Uiso 1 1 calc R U . . .
H52B H 0.351970 0.510785 0.371374 0.126 Uiso 1 1 calc R U . . .
H52C H 0.352624 0.452130 0.338074 0.126 Uiso 1 1 calc R U . . .
C54 C 0.53086(19) 0.67419(12) 0.44764(11) 0.0855(7) Uani 1 1 d . . . . .
H54 H 0.506699 0.710760 0.456178 0.103 Uiso 1 1 calc R U . . .
C55 C 0.8296(3) 0.45167(11) 0.32667(12) 0.1021(9) Uani 1 1 d . U . . .
H55 H 0.811891 0.413368 0.331029 0.123 Uiso 1 1 calc R U . . .
C56 C 0.5280(2) 0.63147(15) 0.48831(10) 0.0961(8) Uani 1 1 d . . . . .
H56 H 0.501604 0.638530 0.524651 0.115 Uiso 1 1 calc R U . . .
C57 C 0.5642(3) 0.57831(14) 0.47521(10) 0.1030(9) Uani 1 1 d . . . . .
H57 H 0.562035 0.548807 0.502657 0.124 Uiso 1 1 calc R U . . .
C58 C 0.1872(2) 0.68164(14) -0.04022(9) 0.1046(9) Uani 1 1 d . . . . .
H58A H 0.115291 0.689846 -0.070258 0.157 Uiso 1 1 calc R U . . .
H58B H 0.209667 0.642423 -0.043328 0.157 Uiso 1 1 calc R U . . .
H58C H 0.253926 0.705533 -0.046830 0.157 Uiso 1 1 calc R U . . .
C59 C 0.9473(3) 0.46816(15) 0.32323(14) 0.1219(12) Uani 1 1 d . U . . .
H59 H 1.009234 0.441117 0.324573 0.146 Uiso 1 1 calc R U . . .
C60 C 0.9727(2) 0.52477(15) 0.31779(14) 0.1106(10) Uani 1 1 d . U . . .
H60 H 1.051979 0.536205 0.314882 0.133 Uiso 1 1 calc R U . . .
B2 B 0.65253(16) 0.59756(8) 0.31335(8) 0.0481(4) Uani 1 1 d . . . . .
H4 H 0.7549(17) 0.6787(8) 0.3039(8) 0.058(5) Uiso 1 1 d . . . . .
H3 H 0.2526(18) 0.6769(9) 0.3207(9) 0.067(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3373(19) . ?
O1 C40 1.433(2) . ?
O2 C1 1.2060(18) . ?
O5 C14 1.3644(18) . ?
O5 C53 1.414(3) . ?
N1 C2 1.4474(17) . ?
N1 C4 1.4940(19) . ?
N1 C10 1.3397(19) . ?
N3 C10 1.3082(19) . ?
N3 B1 1.560(2) . ?
N3 H3 0.86(2) . ?
C1 C4 1.506(2) . ?
C2 C15 1.374(2) . ?
C2 C18 1.385(2) . ?
C3 C4 1.521(2) . ?
C3 C12 1.384(2) . ?
C3 C16 1.394(2) . ?
C4 B1 1.747(2) . ?
C10 C31 1.479(2) . ?
C11 C27 1.383(3) . ?
C11 C36 1.396(3) . ?
C11 B1 1.638(2) . ?
C12 H12 0.9300 . ?
C12 C24 1.385(2) . ?
C13 C33 1.390(2) . ?
C13 C39 1.391(3) . ?
C13 B1 1.611(2) . ?
C14 C20 1.382(2) . ?
C14 C23 1.376(2) . ?
C15 H15 0.9300 . ?
C15 C23 1.386(2) . ?
C16 H16 0.9300 . ?
C16 C28 1.378(2) . ?
C18 H18 0.9300 . ?
C18 C20 1.378(2) . ?
C20 H20 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C30 1.365(3) . ?
C27 H27 0.9300 . ?
C27 C42 1.388(3) . ?
C28 H28 0.9300 . ?
C28 C30 1.380(3) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C44 1.386(3) . ?
C36 H36 0.9300 . ?
C36 C48 1.395(3) . ?
C39 H39 0.9300 . ?
C39 C49 1.380(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 H42 0.9300 . ?
C42 C47 1.361(3) . ?
C44 H44 0.9300 . ?
C44 C51 1.365(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.366(4) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C49 C51 1.378(3) . ?
C51 H51 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
O3 C9 1.2031(19) . ?
O4 C9 1.339(2) . ?
O4 C52 1.436(2) . ?
O6 C29 1.368(2) . ?
O6 C58 1.420(3) . ?
N2 C5 1.337(2) . ?
N2 C7 1.4485(19) . ?
N2 C8 1.5008(19) . ?
N4 C5 1.305(2) . ?
N4 B2 1.561(2) . ?
N4 H4 0.911(19) . ?
C5 C19 1.482(2) . ?
C6 C8 1.524(2) . ?
C6 C21 1.390(2) . ?
C6 C32 1.383(2) . ?
C7 C25 1.372(2) . ?
C7 C26 1.375(2) . ?
C8 C9 1.505(2) . ?
C8 B2 1.743(2) . ?
C17 C41 1.395(3) . ?
C17 C45 1.390(3) . ?
C17 B2 1.612(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C34 1.386(2) . ?
C22 C38 1.392(3) . ?
C22 C50 1.383(3) . ?
C22 B2 1.639(2) . ?
C25 H25 0.9300 . ?
C25 C35 1.374(2) . ?
C26 H26 0.9300 . ?
C26 C37 1.379(2) . ?
C29 C35 1.378(2) . ?
C29 C37 1.374(2) . ?
C32 H32 0.9300 . ?
C32 C46 1.383(3) . ?
C34 H34 0.9300 . ?
C34 C43 1.371(3) . ?
C35 H35 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C38 C54 1.386(3) . ?
C41 H41 0.9300 . ?
C41 C55 1.388(3) . ?
C43 H43 0.9300 . ?
C43 C46 1.374(3) . ?
C45 H45 0.9300 . ?
C45 C60 1.389(3) . ?
C46 H46 0.9300 . ?
C50 H50 0.9300 . ?
C50 C57 1.391(3) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 H54 0.9300 . ?
C54 C56 1.360(4) . ?
C55 H55 0.9300 . ?
C55 C59 1.373(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.360(4) . ?
C57 H57 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59 0.9300 . ?
C59 C60 1.369(5) . ?
C60 H60 0.9300 . ?

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 O1 C40 117.57(13) . . ?
C14 O5 C53 118.29(16) . . ?
C2 N1 C4 122.91(11) . . ?
C10 N1 C2 121.42(12) . . ?
C10 N1 C4 111.90(11) . . ?
C10 N3 B1 114.66(13) . . ?
C10 N3 H3 114.9(13) . . ?
B1 N3 H3 128.8(13) . . ?
O1 C1 C4 110.10(12) . . ?
O2 C1 O1 122.79(13) . . ?
O2 C1 C4 126.98(14) . . ?
C15 C2 N1 120.92(13) . . ?
C15 C2 C18 118.98(13) . . ?
C18 C2 N1 120.10(13) . . ?
C12 C3 C4 123.05(13) . . ?
C12 C3 C16 117.44(14) . . ?
C16 C3 C4 119.31(13) . . ?
N1 C4 C1 110.27(11) . . ?
N1 C4 C3 107.08(11) . . ?
N1 C4 B1 101.41(11) . . ?
C1 C4 C3 114.62(12) . . ?
C1 C4 B1 106.62(11) . . ?
C3 C4 B1 116.01(11) . . ?
N1 C10 C31 122.14(13) . . ?
N3 C10 N1 114.01(14) . . ?
N3 C10 C31 123.84(14) . . ?
C27 C11 C36 115.50(16) . . ?
C27 C11 B1 122.12(16) . . ?
C36 C11 B1 122.38(16) . . ?
C3 C12 H12 119.3 . . ?
C3 C12 C24 121.33(15) . . ?
C24 C12 H12 119.3 . . ?
C33 C13 C39 115.88(16) . . ?
C33 C13 B1 121.77(16) . . ?
C39 C13 B1 122.35(14) . . ?
O5 C14 C20 115.27(15) . . ?
O5 C14 C23 125.21(15) . . ?
C23 C14 C20 119.53(14) . . ?
C2 C15 H15 119.5 . . ?
C2 C15 C23 120.94(15) . . ?
C23 C15 H15 119.5 . . ?
C3 C16 H16 119.3 . . ?
C28 C16 C3 121.30(16) . . ?
C28 C16 H16 119.3 . . ?
C2 C18 H18 119.8 . . ?
C20 C18 C2 120.30(15) . . ?
C20 C18 H18 119.8 . . ?
C14 C20 H20 119.8 . . ?
C18 C20 C14 120.44(15) . . ?
C18 C20 H20 119.8 . . ?
C14 C23 C15 119.79(15) . . ?
C14 C23 H23 120.1 . . ?
C15 C23 H23 120.1 . . ?
C12 C24 H24 119.9 . . ?
C30 C24 C12 120.15(16) . . ?
C30 C24 H24 119.9 . . ?
C11 C27 H27 118.6 . . ?
C11 C27 C42 122.8(2) . . ?
C42 C27 H27 118.6 . . ?
C16 C28 H28 120.0 . . ?
C16 C28 C30 119.92(16) . . ?
C30 C28 H28 120.0 . . ?
C24 C30 C28 119.86(16) . . ?
C24 C30 H30 120.1 . . ?
C28 C30 H30 120.1 . . ?
C10 C31 H31A 109.5 . . ?
C10 C31 H31B 109.5 . . ?
C10 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C13 C33 H33 119.0 . . ?
C44 C33 C13 122.1(2) . . ?
C44 C33 H33 119.0 . . ?
C11 C36 H36 119.1 . . ?
C48 C36 C11 121.7(2) . . ?
C48 C36 H36 119.1 . . ?
C13 C39 H39 118.8 . . ?
C49 C39 C13 122.34(18) . . ?
C49 C39 H39 118.8 . . ?
O1 C40 H40A 109.5 . . ?
O1 C40 H40B 109.5 . . ?
O1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C27 C42 H42 119.9 . . ?
C47 C42 C27 120.2(2) . . ?
C47 C42 H42 119.9 . . ?
C33 C44 H44 119.8 . . ?
C51 C44 C33 120.44(19) . . ?
C51 C44 H44 119.8 . . ?
C42 C47 H47 120.4 . . ?
C42 C47 C48 119.18(19) . . ?
C48 C47 H47 120.4 . . ?
C36 C48 H48 119.8 . . ?
C47 C48 C36 120.5(2) . . ?
C47 C48 H48 119.8 . . ?
C39 C49 H49 119.9 . . ?
C51 C49 C39 120.1(2) . . ?
C51 C49 H49 119.9 . . ?
C44 C51 C49 119.09(19) . . ?
C44 C51 H51 120.5 . . ?
C49 C51 H51 120.5 . . ?
O5 C53 H53A 109.5 . . ?
O5 C53 H53B 109.5 . . ?
O5 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N3 B1 C4 95.15(11) . . ?
N3 B1 C11 108.87(14) . . ?
N3 B1 C13 113.01(13) . . ?
C11 B1 C4 112.19(11) . . ?
C13 B1 C4 113.59(12) . . ?
C13 B1 C11 112.74(12) . . ?
C9 O4 C52 117.01(14) . . ?
C29 O6 C58 117.81(16) . . ?
C5 N2 C7 121.50(13) . . ?
C5 N2 C8 111.62(12) . . ?
C7 N2 C8 123.18(12) . . ?
C5 N4 B2 114.23(13) . . ?
C5 N4 H4 116.1(12) . . ?
B2 N4 H4 128.6(12) . . ?
N2 C5 C19 122.12(14) . . ?
N4 C5 N2 114.29(14) . . ?
N4 C5 C19 123.58(15) . . ?
C21 C6 C8 120.51(14) . . ?
C32 C6 C8 121.61(13) . . ?
C32 C6 C21 117.33(15) . . ?
C25 C7 N2 121.00(12) . . ?
C25 C7 C26 118.86(14) . . ?
C26 C7 N2 120.11(13) . . ?
N2 C8 C6 106.70(11) . . ?
N2 C8 C9 110.38(11) . . ?
N2 C8 B2 100.95(11) . . ?
C6 C8 B2 117.98(12) . . ?
C9 C8 C6 113.03(13) . . ?
C9 C8 B2 107.06(11) . . ?
O3 C9 O4 122.86(14) . . ?
O3 C9 C8 127.15(15) . . ?
O4 C9 C8 109.86(13) . . ?
C41 C17 B2 122.76(17) . . ?
C45 C17 C41 115.88(18) . . ?
C45 C17 B2 121.32(18) . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C6 C21 H21 119.4 . . ?
C34 C21 C6 121.11(17) . . ?
C34 C21 H21 119.4 . . ?
C38 C22 B2 122.12(16) . . ?
C50 C22 C38 114.77(17) . . ?
C50 C22 B2 123.10(17) . . ?
C7 C25 H25 119.7 . . ?
C7 C25 C35 120.69(14) . . ?
C35 C25 H25 119.7 . . ?
C7 C26 H26 119.6 . . ?
C7 C26 C37 120.85(14) . . ?
C37 C26 H26 119.6 . . ?
O6 C29 C35 116.10(15) . . ?
O6 C29 C37 124.64(15) . . ?
C37 C29 C35 119.26(15) . . ?
C6 C32 H32 119.2 . . ?
C6 C32 C46 121.63(17) . . ?
C46 C32 H32 119.2 . . ?
C21 C34 H34 119.8 . . ?
C43 C34 C21 120.37(17) . . ?
C43 C34 H34 119.8 . . ?
C25 C35 C29 120.35(15) . . ?
C25 C35 H35 119.8 . . ?
C29 C35 H35 119.8 . . ?
C26 C37 H37 120.0 . . ?
C29 C37 C26 119.95(14) . . ?
C29 C37 H37 120.0 . . ?
C22 C38 H38 118.5 . . ?
C54 C38 C22 123.0(2) . . ?
C54 C38 H38 118.5 . . ?
C17 C41 H41 118.9 . . ?
C55 C41 C17 122.2(2) . . ?
C55 C41 H41 118.9 . . ?
C34 C43 H43 120.2 . . ?
C34 C43 C46 119.51(17) . . ?
C46 C43 H43 120.2 . . ?
C17 C45 H45 118.9 . . ?
C60 C45 C17 122.2(3) . . ?
C60 C45 H45 118.9 . . ?
C32 C46 H46 120.0 . . ?
C43 C46 C32 120.05(19) . . ?
C43 C46 H46 120.0 . . ?
C22 C50 H50 118.7 . . ?
C22 C50 C57 122.5(2) . . ?
C57 C50 H50 118.7 . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C38 C54 H54 120.0 . . ?
C56 C54 C38 120.0(2) . . ?
C56 C54 H54 120.0 . . ?
C41 C55 H55 120.0 . . ?
C59 C55 C41 120.1(3) . . ?
C59 C55 H55 120.0 . . ?
C54 C56 H56 120.4 . . ?
C57 C56 C54 119.2(2) . . ?
C57 C56 H56 120.4 . . ?
C50 C57 H57 119.8 . . ?
C56 C57 C50 120.4(2) . . ?
C56 C57 H57 119.8 . . ?
O6 C58 H58A 109.5 . . ?
O6 C58 H58B 109.5 . . ?
O6 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59 120.3 . . ?
C60 C59 C55 119.4(2) . . ?
C60 C59 H59 120.3 . . ?
C45 C60 H60 119.9 . . ?
C59 C60 C45 120.2(3) . . ?
C59 C60 H60 119.9 . . ?
N4 B2 C8 95.31(12) . . ?
N4 B2 C17 112.59(13) . . ?
N4 B2 C22 108.44(14) . . ?
C17 B2 C8 113.78(13) . . ?
C17 B2 C22 113.07(13) . . ?
C22 B2 C8 112.28(12) . . ?

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
O1 C1 C4 N1 173.06(11) . . . . ?
O1 C1 C4 C3 52.16(15) . . . . ?
O1 C1 C4 B1 -77.65(14) . . . . ?
O2 C1 C4 N1 -10.94(19) . . . . ?
O2 C1 C4 C3 -131.84(15) . . . . ?
O2 C1 C4 B1 98.36(16) . . . . ?
O5 C14 C20 C18 -178.63(17) . . . . ?
O5 C14 C23 C15 179.71(17) . . . . ?
N1 C2 C15 C23 -179.47(16) . . . . ?
N1 C2 C18 C20 -179.48(16) . . . . ?
N1 C4 B1 N3 -15.19(12) . . . . ?
N1 C4 B1 C11 97.61(14) . . . . ?
N1 C4 B1 C13 -133.08(13) . . . . ?
C1 C4 B1 N3 -130.60(12) . . . . ?
C1 C4 B1 C11 -17.80(17) . . . . ?
C1 C4 B1 C13 111.51(14) . . . . ?
C2 N1 C4 C1 -73.51(16) . . . . ?
C2 N1 C4 C3 51.80(16) . . . . ?
C2 N1 C4 B1 173.81(12) . . . . ?
C2 N1 C10 N3 -167.36(13) . . . . ?
C2 N1 C10 C31 12.8(2) . . . . ?
C2 C15 C23 C14 -0.7(3) . . . . ?
C2 C18 C20 C14 -1.4(3) . . . . ?
C3 C4 B1 N3 100.39(14) . . . . ?
C3 C4 B1 C11 -146.81(14) . . . . ?
C3 C4 B1 C13 -17.49(18) . . . . ?
C3 C12 C24 C30 -0.2(3) . . . . ?
C3 C16 C28 C30 0.1(3) . . . . ?
C4 N1 C2 C15 90.27(18) . . . . ?
C4 N1 C2 C18 -90.11(18) . . . . ?
C4 N1 C10 N3 -8.63(18) . . . . ?
C4 N1 C10 C31 171.53(14) . . . . ?
C4 C3 C12 C24 175.42(14) . . . . ?
C4 C3 C16 C28 -175.56(15) . . . . ?
C10 N1 C2 C15 -113.36(17) . . . . ?
C10 N1 C2 C18 66.3(2) . . . . ?
C10 N1 C4 C1 128.13(12) . . . . ?
C10 N1 C4 C3 -106.56(13) . . . . ?
C10 N1 C4 B1 15.45(14) . . . . ?
C10 N3 B1 C4 12.38(16) . . . . ?
C10 N3 B1 C11 -103.19(14) . . . . ?
C10 N3 B1 C13 130.72(14) . . . . ?
C11 C27 C42 C47 0.4(3) . . . . ?
C11 C36 C48 C47 -1.1(3) . . . . ?
C12 C3 C4 N1 -105.97(15) . . . . ?
C12 C3 C4 C1 16.67(19) . . . . ?
C12 C3 C4 B1 141.68(14) . . . . ?
C12 C3 C16 C28 -0.6(2) . . . . ?
C12 C24 C30 C28 -0.3(3) . . . . ?
C13 C33 C44 C51 -1.8(3) . . . . ?
C13 C39 C49 C51 -0.5(3) . . . . ?
C15 C2 C18 C20 0.1(3) . . . . ?
C16 C3 C4 N1 68.71(16) . . . . ?
C16 C3 C4 C1 -168.65(13) . . . . ?
C16 C3 C4 B1 -43.64(19) . . . . ?
C16 C3 C12 C24 0.6(2) . . . . ?
C16 C28 C30 C24 0.4(3) . . . . ?
C18 C2 C15 C23 0.9(3) . . . . ?
C20 C14 C23 C15 -0.6(3) . . . . ?
C23 C14 C20 C18 1.6(3) . . . . ?
C27 C11 C36 C48 1.3(2) . . . . ?
C27 C11 B1 N3 22.02(18) . . . . ?
C27 C11 B1 C4 -81.98(18) . . . . ?
C27 C11 B1 C13 148.26(14) . . . . ?
C27 C42 C47 C48 -0.1(3) . . . . ?
C33 C13 C39 C49 -0.5(3) . . . . ?
C33 C13 B1 N3 20.1(2) . . . . ?
C33 C13 B1 C4 127.03(15) . . . . ?
C33 C13 B1 C11 -103.93(17) . . . . ?
C33 C44 C51 C49 0.7(3) . . . . ?
C36 C11 C27 C42 -0.9(2) . . . . ?
C36 C11 B1 N3 -158.63(14) . . . . ?
C36 C11 B1 C4 97.37(17) . . . . ?
C36 C11 B1 C13 -32.4(2) . . . . ?
C39 C13 C33 C44 1.7(2) . . . . ?
C39 C13 B1 N3 -159.76(14) . . . . ?
C39 C13 B1 C4 -52.79(19) . . . . ?
C39 C13 B1 C11 76.25(18) . . . . ?
C39 C49 C51 C44 0.5(3) . . . . ?
C40 O1 C1 O2 -2.6(2) . . . . ?
C40 O1 C1 C4 173.63(13) . . . . ?
C42 C47 C48 C36 0.4(3) . . . . ?
C53 O5 C14 C20 178.55(19) . . . . ?
C53 O5 C14 C23 -1.7(3) . . . . ?
B1 N3 C10 N1 -4.15(19) . . . . ?
B1 N3 C10 C31 175.70(15) . . . . ?
B1 C11 C27 C42 178.46(15) . . . . ?
B1 C11 C36 C48 -178.12(16) . . . . ?
B1 C13 C33 C44 -178.13(16) . . . . ?
B1 C13 C39 C49 179.30(17) . . . . ?
O6 C29 C35 C25 178.6(2) . . . . ?
O6 C29 C37 C26 -178.6(2) . . . . ?
N2 C7 C25 C35 179.55(17) . . . . ?
N2 C7 C26 C37 -179.51(17) . . . . ?
N2 C8 C9 O3 -11.3(2) . . . . ?
N2 C8 C9 O4 172.68(12) . . . . ?
N2 C8 B2 N4 -17.05(12) . . . . ?
N2 C8 B2 C17 -134.59(13) . . . . ?
N2 C8 B2 C22 95.37(14) . . . . ?
C5 N2 C7 C25 -109.45(18) . . . . ?
C5 N2 C7 C26 68.6(2) . . . . ?
C5 N2 C8 C6 -106.51(13) . . . . ?
C5 N2 C8 C9 130.33(13) . . . . ?
C5 N2 C8 B2 17.34(14) . . . . ?
C5 N4 B2 C8 13.89(15) . . . . ?
C5 N4 B2 C17 132.40(14) . . . . ?
C5 N4 B2 C22 -101.73(15) . . . . ?
C6 C8 C9 O3 -130.75(16) . . . . ?
C6 C8 C9 O4 53.27(17) . . . . ?
C6 C8 B2 N4 98.69(14) . . . . ?
C6 C8 B2 C17 -18.86(19) . . . . ?
C6 C8 B2 C22 -148.90(14) . . . . ?
C6 C21 C34 C43 0.6(3) . . . . ?
C6 C32 C46 C43 -0.3(3) . . . . ?
C7 N2 C5 N4 -168.69(12) . . . . ?
C7 N2 C5 C19 10.6(2) . . . . ?
C7 N2 C8 C6 52.04(16) . . . . ?
C7 N2 C8 C9 -71.13(16) . . . . ?
C7 N2 C8 B2 175.88(12) . . . . ?
C7 C25 C35 C29 0.1(3) . . . . ?
C7 C26 C37 C29 -0.2(3) . . . . ?
C8 N2 C5 N4 -9.73(17) . . . . ?
C8 N2 C5 C19 169.52(13) . . . . ?
C8 N2 C7 C25 94.05(19) . . . . ?
C8 N2 C7 C26 -87.87(19) . . . . ?
C8 C6 C21 C34 -172.45(15) . . . . ?
C8 C6 C32 C46 172.19(18) . . . . ?
C9 C8 B2 N4 -132.54(12) . . . . ?
C9 C8 B2 C17 109.92(15) . . . . ?
C9 C8 B2 C22 -20.13(18) . . . . ?
C17 C41 C55 C59 -1.7(4) . . . . ?
C17 C45 C60 C59 -2.2(4) . . . . ?
C21 C6 C8 N2 74.32(17) . . . . ?
C21 C6 C8 C9 -164.17(14) . . . . ?
C21 C6 C8 B2 -38.3(2) . . . . ?
C21 C6 C32 C46 0.7(3) . . . . ?
C21 C34 C43 C46 -0.1(3) . . . . ?
C22 C38 C54 C56 -0.2(3) . . . . ?
C22 C50 C57 C56 -1.3(4) . . . . ?
C25 C7 C26 C37 -1.4(3) . . . . ?
C26 C7 C25 C35 1.5(3) . . . . ?
C32 C6 C8 N2 -96.89(17) . . . . ?
C32 C6 C8 C9 24.6(2) . . . . ?
C32 C6 C8 B2 150.53(15) . . . . ?
C32 C6 C21 C34 -0.9(2) . . . . ?
C34 C43 C46 C32 0.0(3) . . . . ?
C35 C29 C37 C26 1.8(3) . . . . ?
C37 C29 C35 C25 -1.7(3) . . . . ?
C38 C22 C50 C57 1.3(3) . . . . ?
C38 C22 B2 N4 20.6(2) . . . . ?
C38 C22 B2 C8 -83.41(19) . . . . ?
C38 C22 B2 C17 146.18(16) . . . . ?
C38 C54 C56 C57 0.3(4) . . . . ?
C41 C17 C45 C60 1.5(3) . . . . ?
C41 C17 B2 N4 -161.75(16) . . . . ?
C41 C17 B2 C8 -54.7(2) . . . . ?
C41 C17 B2 C22 74.9(2) . . . . ?
C41 C55 C59 C60 1.0(4) . . . . ?
C45 C17 C41 C55 0.5(3) . . . . ?
C45 C17 B2 N4 15.9(2) . . . . ?
C45 C17 B2 C8 122.95(17) . . . . ?
C45 C17 B2 C22 -107.40(19) . . . . ?
C50 C22 C38 C54 -0.6(3) . . . . ?
C50 C22 B2 N4 -159.15(17) . . . . ?
C50 C22 B2 C8 96.8(2) . . . . ?
C50 C22 B2 C17 -33.6(2) . . . . ?
C52 O4 C9 O3 -1.8(2) . . . . ?
C52 O4 C9 C8 174.42(16) . . . . ?
C54 C56 C57 C50 0.4(4) . . . . ?
C55 C59 C60 C45 0.9(4) . . . . ?
C58 O6 C29 C35 -175.2(2) . . . . ?
C58 O6 C29 C37 5.1(3) . . . . ?
B2 N4 C5 N2 -4.55(18) . . . . ?
B2 N4 C5 C19 176.21(14) . . . . ?
B2 C8 C9 O3 97.68(18) . . . . ?
B2 C8 C9 O4 -78.30(15) . . . . ?
B2 C17 C41 C55 178.27(19) . . . . ?
B2 C17 C45 C60 -176.4(2) . . . . ?
B2 C22 C38 C54 179.66(17) . . . . ?
B2 C22 C50 C57 -178.9(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 1.000 193.1 46.3 ?
2 0.000 0.500 1.000 278.5 60.6 ?
3 0.000 0.500 0.500 193.1 46.3 ?
4 0.500 0.000 0.500 278.5 60.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.629
_oxdiff_exptl_absorpt_empirical_full_min 0.532
