# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_s-o_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2qtp6g
_database_code_depnum_ccdc_archive 'CCDC 2527126'
loop_
_audit_author_name
_audit_author_address
Zeming
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2026-01-30 deposited with the CCDC.	2026-05-15 downloaded from the CCDC.
;
_audit_creation_date             2026-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H33 B N4 O S, 0.875[C6H14]'
_chemical_formula_sum            'C54.25 H45.25 B N4 O S'
_chemical_formula_weight         812.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         BCNOS
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'
S S 0.3331 0.5567 '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                   13.9174(3)
_cell_length_b                   9.7086(2)
_cell_length_c                   31.7165(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.4722(19)
_cell_angle_gamma                90
_cell_volume                     4249.09(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10571
_cell_measurement_temperature    100.03(18)
_cell_measurement_theta_max      76.3610
_cell_measurement_theta_min      2.7930
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.127a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1711
_exptl_crystal_size_max          0.1
_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  0.0290
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            41042
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.330
_diffrn_reflns_theta_min         2.810
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.03(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  73.00   0.50    0.20    --   49.98 -82.00  24.00  188
  2  ω    -21.00  73.00   0.50    0.20    --   49.98 -82.00  24.00  188
  3  ω     35.00 129.00   0.50    0.81    --  106.00 -82.00  24.00  188
  4  ω     36.00  61.00   0.50    0.81    --  106.00 -57.00  60.00   50
  5  ω     34.00  61.00   0.50    0.81    --  106.00 -57.00  30.00   54
  6  ω    -21.00  22.00   0.50    0.20    --   49.98 -19.00 -60.00   86
  7  ω     36.00  63.00   0.50    0.81    --  106.00 -57.00   0.00   54
  8  ω     34.00  62.00   0.50    0.81    --  106.00 -57.00 -30.00   56
  9  ω     37.00  62.00   0.50    0.81    --  106.00 -57.00 -60.00   50
 10  ω     99.00 174.00   0.50    0.81    --  106.00  38.00 -90.00  150
 11  ω     84.00 155.00   0.50    0.81    --  106.00  82.00 146.00  142
 12  ω     76.00 121.00   0.50    0.20    --   49.98 125.00 150.00   90
 13  ω     77.00 118.00   0.50    0.20    --   49.98 125.00  60.00   82
 14  ω     76.00 120.00   0.50    0.20    --   49.98 125.00   0.00   88
 15  ω     79.00 121.00   0.50    0.20    --   49.98 125.00-180.00   84
 16  ω    -61.00 -35.00   0.50    0.81    --  -97.00  57.00 -30.00   52
 17  ω    -60.00 -25.00   0.50    0.81    --  -97.00  57.00-120.00   70
 18  ω    -62.00 -37.00   0.50    0.81    --  -97.00  57.00  90.00   50
 19  ω    -73.00  22.00   0.50    0.20    --  -49.98  82.00 146.00  190
 20  ω    -73.00  22.00   0.50    0.20    --  -49.98  82.00 146.00  190
 21  ω   -111.00 -25.00   0.50    0.81    --  -97.00 125.00 150.00  172
 22  ω   -120.00 -25.00   0.50    0.81    --  -97.00  82.00 146.00  190
 23  ω   -116.00 -90.00   0.50    0.81    --  -97.00 -38.00  60.00   52
 24  ω   -168.00-120.00   0.50    0.81    --  -97.00 -38.00  60.00   96
 25  ω   -168.00-125.00   0.50    0.81    --  -97.00 -38.00  90.00   86
 26  ω   -122.00 -96.00   0.50    0.81    --  -97.00 -38.00  90.00   52
 27  ω   -166.00-140.00   0.50    0.81    --  -97.00 -82.00  24.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1064951000
_diffrn_orient_matrix_UB_12      -0.0110948000
_diffrn_orient_matrix_UB_13      0.0202710000
_diffrn_orient_matrix_UB_21      0.0099144000
_diffrn_orient_matrix_UB_22      -0.1371611000
_diffrn_orient_matrix_UB_23      -0.0235097000
_diffrn_orient_matrix_UB_31      0.0321237000
_diffrn_orient_matrix_UB_32      0.0789754000
_diffrn_orient_matrix_UB_33      -0.0378827000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name S-O.par
_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                6900
_reflns_number_total             8527
_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 1.171.44.127a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.127a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.127a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         8527
_refine_ls_number_restraints     307
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.072
_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)+(0.0651P)²+0.4961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1164
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1-C20 = O37-C18
 1.4 with sigma of 0.02
 O1-C20
 1.45 with sigma of 0.01
 S2A-C28 \\sim C28A-S2
 with sigma of 0.02
 N1-C28A \\sim N1A-C28
 with sigma of 0.02
 C28A-C19 \\sim C28-C19
 with sigma of 0.02
 C18-C28 \\sim C28-C20
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
1.7A
S2: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
1.7A
S2 \\sim C28 \\sim N1 \\sim C34 \\sim C35 \\sim C30 \\sim C31 \\sim C32 \\sim
C33 \\sim S2A \\sim C28A \\sim N1A \\sim C33A \\sim C34A \\sim C35A \\sim C30A
\\sim C31A \\sim C32A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 S2, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H18)=Sof(O1)=Sof(H1)=1-FVAR(1)
 Sof(O37)=Sof(H37)=Sof(H20)=FVAR(1)
 Sof(S2)=Sof(N1)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C30)=Sof(C31)=Sof(H31)=
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C28A)=1-FVAR(2)
 Sof(C28)=Sof(S2A)=Sof(N1A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=
 Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C10(H10), C17(H17), C12(H12), C2(H2), C56(H56), C43(H43), C46(H46),
 C20(H20), C5(H5), C39(H39), C27(H27), C41(H41), C55(H55), C42(H42), C53(H53),
 C49(H49), C54(H54), C21(H21), C52(H52), C4(H4), C23(H23), C40(H40), C47(H47),
 C3(H3), C48(H48), C26(H26), C34(H34), C31(H31), C32(H32), C33(H33), C24(H24),
 C25(H25), C33A(H33A), C34A(H34A), C31A(H31A), C32A(H32A)
6.b Fitted hexagon refined as free rotating group:
 C34(C35,C30,C31,C32,C33), C33A(C34A,C35A,C30A,C31A,C32A)
6.c Idealised tetrahedral OH refined as rotating group:
 O37(H37), O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N14 N 0.39156(8) 0.34283(11) 0.24846(3) 0.0416(3) Uani 1 1 d . . . . .
N44 N 0.71409(8) 0.32265(11) 0.20596(3) 0.0424(3) Uani 1 1 d . . . . .
N15 N 0.67803(8) 0.36370(12) 0.35407(3) 0.0458(3) Uani 1 1 d . . . . .
O37 O 0.46993(9) 0.70578(14) 0.39999(4) 0.0553(4) Uani 0.827(3) 1 d D . P A 2
H37 H 0.456555 0.745609 0.422009 0.083 Uiso 0.827(3) 1 calc R U P A 2
C8 C 0.55104(9) 0.33179(12) 0.22555(4) 0.0402(3) Uani 1 1 d . . . . .
C9 C 0.65284(10) 0.33219(12) 0.23754(4) 0.0408(3) Uani 1 1 d . . . . .
C51 C 0.81722(10) 0.33079(13) 0.21986(4) 0.0429(3) Uani 1 1 d . . . . .
C13 C 0.49253(9) 0.34245(12) 0.25911(4) 0.0401(3) Uani 1 1 d . . . . .
C38 C 0.33321(9) 0.34998(14) 0.28318(4) 0.0425(3) Uani 1 1 d . . . . .
C11 C 0.63364(10) 0.35393(13) 0.31160(4) 0.0419(3) Uani 1 1 d . . . . .
C1 C 0.34395(10) 0.34662(13) 0.20685(4) 0.0423(3) Uani 1 1 d . . . . .
C18 C 0.53652(10) 0.61269(16) 0.41049(4) 0.0492(3) Uani 1 1 d D . . . .
H18 H 0.487039 0.679734 0.404118 0.059 Uiso 0.173(3) 1 calc R U P A 1
C16 C 0.63988(10) 0.43803(14) 0.38629(4) 0.0454(3) Uani 1 1 d . . . . .
C10 C 0.69375(10) 0.34493(13) 0.27967(4) 0.0423(3) Uani 1 1 d . . . . .
H10 H 0.762187 0.347514 0.286750 0.051 Uiso 1 1 calc R U . . .
C45 C 0.68103(10) 0.29682(13) 0.16325(4) 0.0433(3) Uani 1 1 d . . . . .
C17 C 0.56932(10) 0.53869(15) 0.37752(4) 0.0467(3) Uani 1 1 d . . . . .
H17 H 0.543246 0.557246 0.348894 0.056 Uiso 1 1 calc R U . . .
C12 C 0.53302(10) 0.34888(13) 0.30152(4) 0.0426(3) Uani 1 1 d . . . . .
H12 H 0.492564 0.349828 0.323443 0.051 Uiso 1 1 calc R U . . .
C2 C 0.24207(10) 0.35883(14) 0.20046(5) 0.0472(3) Uani 1 1 d . . . . .
H2 H 0.207282 0.359363 0.224318 0.057 Uiso 1 1 calc R U . . .
C56 C 0.86806(10) 0.21297(14) 0.23349(5) 0.0488(3) Uani 1 1 d . . . . .
H56 H 0.836739 0.125834 0.231472 0.059 Uiso 1 1 calc R U . . .
C43 C 0.29490(9) 0.23012(14) 0.29750(4) 0.0442(3) Uani 1 1 d . . . . .
H43 H 0.306487 0.144303 0.284683 0.053 Uiso 1 1 calc R U . . .
C46 C 0.75066(11) 0.27921(14) 0.13490(4) 0.0483(3) Uani 1 1 d . . . . .
H46 H 0.817662 0.289676 0.144810 0.058 Uiso 1 1 calc R U . . .
C6 C 0.39630(10) 0.33988(13) 0.17123(4) 0.0440(3) Uani 1 1 d . . . . .
C20 C 0.64572(11) 0.48737(16) 0.46087(4) 0.0517(4) Uani 1 1 d D . . . .
H20 H 0.672579 0.469335 0.489424 0.062 Uiso 0.827(3) 1 calc R U P A 2
C19 C 0.57557(10) 0.58955(15) 0.45302(4) 0.0490(3) Uani 1 1 d D . . . .
C22 C 0.77769(10) 0.31973(15) 0.36254(4) 0.0456(3) Uani 1 1 d . . . . .
C50 C 0.58083(10) 0.28727(14) 0.14843(4) 0.0445(3) Uani 1 1 d . . . . .
C5 C 0.34173(11) 0.35685(15) 0.13103(5) 0.0507(3) Uani 1 1 d . . . . .
H5 H 0.375135 0.357966 0.106746 0.061 Uiso 1 1 calc R U . . .
C39 C 0.31756(10) 0.47553(15) 0.30155(5) 0.0506(3) Uani 1 1 d . . . . .
H39 H 0.343995 0.557345 0.291326 0.061 Uiso 1 1 calc R U . . .
C27 C 0.85125(10) 0.41624(15) 0.36302(5) 0.0501(3) Uani 1 1 d . . . . .
H27 H 0.836018 0.511373 0.359851 0.060 Uiso 1 1 calc R U . . .
C41 C 0.22379(10) 0.36110(17) 0.34967(5) 0.0532(4) Uani 1 1 d . . . . .
H41 H 0.186359 0.364950 0.372641 0.064 Uiso 1 1 calc R U . . .
C55 C 0.96499(11) 0.22297(16) 0.25009(5) 0.0538(4) Uani 1 1 d . . . . .
H55 H 1.000048 0.142536 0.259730 0.065 Uiso 1 1 calc R U . . .
C42 C 0.23903(10) 0.23605(16) 0.33094(5) 0.0496(3) Uani 1 1 d . . . . .
H42 H 0.211617 0.154373 0.340768 0.060 Uiso 1 1 calc R U . . .
C53 C 0.96026(11) 0.46638(16) 0.23809(5) 0.0545(4) Uani 1 1 d . . . . .
H53 H 0.992300 0.552964 0.239258 0.065 Uiso 1 1 calc R U . . .
C49 C 0.55583(12) 0.25038(16) 0.10546(4) 0.0524(3) Uani 1 1 d . . . . .
H49 H 0.489311 0.238750 0.094803 0.063 Uiso 1 1 calc R U . . .
C54 C 1.01077(11) 0.34950(16) 0.25266(5) 0.0542(4) Uani 1 1 d . . . . .
H54 H 1.076940 0.356198 0.264443 0.065 Uiso 1 1 calc R U . . .
C21 C 0.67769(11) 0.41126(16) 0.42867(4) 0.0503(3) Uani 1 1 d . . . . .
H21 H 0.724975 0.341228 0.435164 0.060 Uiso 1 1 calc R U . . .
C52 C 0.86281(10) 0.45785(14) 0.22174(4) 0.0479(3) Uani 1 1 d . . . . .
H52 H 0.827882 0.538243 0.211959 0.058 Uiso 1 1 calc R U . . .
C4 C 0.24250(11) 0.37194(17) 0.12495(5) 0.0549(4) Uani 1 1 d . . . . .
H4 H 0.208717 0.383492 0.097162 0.066 Uiso 1 1 calc R U . . .
C23 C 0.79927(12) 0.18192(16) 0.36803(5) 0.0560(4) Uani 1 1 d . . . . .
H23 H 0.748747 0.116129 0.368035 0.067 Uiso 1 1 calc R U . . .
C40 C 0.26255(11) 0.48112(17) 0.33529(5) 0.0560(4) Uani 1 1 d . . . . .
H40 H 0.251722 0.566812 0.348346 0.067 Uiso 1 1 calc R U . . .
C47 C 0.72124(12) 0.24698(16) 0.09309(5) 0.0552(4) Uani 1 1 d . . . . .
H47 H 0.768296 0.235938 0.074171 0.066 Uiso 1 1 calc R U . . .
C3 C 0.19251(11) 0.36996(16) 0.16027(5) 0.0527(3) Uani 1 1 d . . . . .
H3 H 0.123815 0.376343 0.156507 0.063 Uiso 1 1 calc R U . . .
S2 S 0.60676(5) 0.65858(6) 0.54003(2) 0.05229(19) Uani 0.8064(19) 1 d D U P B 2
C28 C 0.540(3) 0.682(4) 0.4849(5) 0.054(3) Uani 0.1936(19) 1 d D U P B 1
N1 N 0.47701(17) 0.7529(2) 0.48261(6) 0.0533(4) Uani 0.8064(19) 1 d D U P B 2
C48 C 0.62456(12) 0.23042(18) 0.07814(5) 0.0593(4) Uani 1 1 d . . . . .
H48 H 0.605140 0.205503 0.049322 0.071 Uiso 1 1 calc R U . . .
C26 C 0.94694(11) 0.37357(18) 0.36814(5) 0.0595(4) Uani 1 1 d . . . . .
H26 H 0.997515 0.439315 0.368186 0.071 Uiso 1 1 calc R U . . .
C34 C 0.52410(11) 0.8403(2) 0.59487(4) 0.0615(6) Uani 0.8064(19) 1 d G U P B 2
H34 H 0.568831 0.814167 0.618739 0.074 Uiso 0.8064(19) 1 calc R U P B 2
C35 C 0.53041(12) 0.78227(19) 0.55526(5) 0.0496(5) Uani 0.8064(19) 1 d G U P B
2
C30 C 0.46496(13) 0.82052(19) 0.52034(4) 0.0537(6) Uani 0.8064(19) 1 d G U P B
2
C31 C 0.39320(11) 0.91681(17) 0.52502(5) 0.0676(6) Uani 0.8064(19) 1 d G U P B
2
H31 H 0.348466 0.942950 0.501156 0.081 Uiso 0.8064(19) 1 calc R U P B 2
C32 C 0.38688(12) 0.97485(16) 0.56463(6) 0.0708(7) Uani 0.8064(19) 1 d G U P B
2
H32 H 0.337838 1.040657 0.567835 0.085 Uiso 0.8064(19) 1 calc R U P B 2
C33 C 0.45233(13) 0.93660(19) 0.59956(4) 0.0665(7) Uani 0.8064(19) 1 d G U P B
2
H33 H 0.448019 0.976266 0.626627 0.080 Uiso 0.8064(19) 1 calc R U P B 2
C24 C 0.89546(14) 0.13989(18) 0.37355(6) 0.0672(4) Uani 1 1 d . . . . .
H24 H 0.910875 0.045095 0.377614 0.081 Uiso 1 1 calc R U . . .
B7 B 0.50753(12) 0.31893(15) 0.17997(5) 0.0430(3) Uani 1 1 d . . . . .
C25 C 0.96879(13) 0.23562(19) 0.37316(6) 0.0668(4) Uani 1 1 d . . . . .
H25 H 1.034455 0.206265 0.376361 0.080 Uiso 1 1 calc R U . . .
O1 O 0.6777(4) 0.4762(7) 0.50070(15) 0.057(2) Uani 0.173(3) 1 d D . P A 1
H1 H 0.644368 0.525936 0.514903 0.086 Uiso 0.173(3) 1 calc R U P A 1
S2A S 0.4436(2) 0.8164(3) 0.47455(8) 0.0590(8) Uani 0.1936(19) 1 d D U P B 1
C28A C 0.5460(7) 0.6696(7) 0.48767(12) 0.0510(7) Uani 0.8064(19) 1 d D U P B 2
N1A N 0.5685(7) 0.6799(9) 0.5225(3) 0.0546(15) Uani 0.1936(19) 1 d D U P B 1
C33A C 0.4354(7) 0.9706(7) 0.5919(3) 0.071(2) Uani 0.1936(19) 1 d G U P B 1
H33A H 0.405705 1.039866 0.606928 0.085 Uiso 0.1936(19) 1 calc R U P B 1
C34A C 0.4092(5) 0.9551(7) 0.5484(3) 0.0627(17) Uani 0.1936(19) 1 d G U P B 1
H34A H 0.361566 1.013782 0.533622 0.075 Uiso 0.1936(19) 1 calc R U P B 1
C35A C 0.4527(6) 0.8537(9) 0.52636(19) 0.0524(16) Uani 0.1936(19) 1 d G U P B 1
C30A C 0.5224(7) 0.7677(9) 0.5479(3) 0.0566(19) Uani 0.1936(19) 1 d G U P B 1
C31A C 0.5487(5) 0.7832(8) 0.5915(3) 0.059(2) Uani 0.1936(19) 1 d G U P B 1
H31A H 0.596315 0.724523 0.606193 0.070 Uiso 0.1936(19) 1 calc R U P B 1
C32A C 0.5052(6) 0.8846(8) 0.61345(18) 0.0596(18) Uani 0.1936(19) 1 d G U P B 1
H32A H 0.523082 0.895235 0.643214 0.072 Uiso 0.1936(19) 1 calc R U 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
N14 C13 1.4020(17) . ?
N14 C38 1.4525(14) . ?
N14 C1 1.3979(18) . ?
N44 C9 1.4001(14) . ?
N44 C51 1.4478(18) . ?
N44 C45 1.3955(18) . ?
N15 C11 1.4104(18) . ?
N15 C16 1.4099(16) . ?
N15 C22 1.4427(18) . ?
O37 H37 0.8400 . ?
O37 C18 1.306(2) . ?
C8 C9 1.4183(19) . ?
C8 C13 1.4258(15) . ?
C8 B7 1.498(2) . ?
C9 C10 1.388(2) . ?
C51 C56 1.3844(19) . ?
C51 C52 1.3849(19) . ?
C13 C12 1.3903(19) . ?
C38 C43 1.3813(18) . ?
C38 C39 1.3805(19) . ?
C11 C10 1.3977(16) . ?
C11 C12 1.3962(19) . ?
C1 C2 1.4109(19) . ?
C1 C6 1.4231(17) . ?
C18 H18 0.9500 . ?
C18 C17 1.3936(18) . ?
C18 C19 1.405(2) . ?
C16 C17 1.388(2) . ?
C16 C21 1.402(2) . ?
C10 H10 0.9500 . ?
C45 C46 1.4153(16) . ?
C45 C50 1.416(2) . ?
C17 H17 0.9500 . ?
C12 H12 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.373(2) . ?
C56 H56 0.9500 . ?
C56 C55 1.386(2) . ?
C43 H43 0.9500 . ?
C43 C42 1.3953(17) . ?
C46 H46 0.9500 . ?
C46 C47 1.372(2) . ?
C6 C5 1.406(2) . ?
C6 B7 1.550(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.391(2) . ?
C20 C21 1.3803(19) . ?
C20 O1 1.288(5) . ?
C19 C28 1.483(14) . ?
C19 C28A 1.449(4) . ?
C22 C27 1.3864(19) . ?
C22 C23 1.377(2) . ?
C50 C49 1.408(2) . ?
C50 B7 1.5496(17) . ?
C5 H5 0.9500 . ?
C5 C4 1.377(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.3954(18) . ?
C27 H27 0.9500 . ?
C27 C26 1.384(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(2) . ?
C41 C40 1.386(2) . ?
C55 H55 0.9500 . ?
C55 C54 1.381(2) . ?
C42 H42 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.382(2) . ?
C53 C52 1.390(2) . ?
C49 H49 0.9500 . ?
C49 C48 1.3853(19) . ?
C54 H54 0.9500 . ?
C21 H21 0.9500 . ?
C52 H52 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.393(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(2) . ?
C40 H40 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.377(2) . ?
C3 H3 0.9500 . ?
S2 C35 1.7141(12) . ?
S2 C28A 1.766(5) . ?
C28 S2A 1.873(15) . ?
C28 N1A 1.206(16) . ?
N1 C30 1.3943(19) . ?
N1 C28A 1.249(5) . ?
C48 H48 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.378(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C34 C33 1.3900 . ?
C35 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9500 . ?
O1 H1 0.8400 . ?
S2A C35A 1.671(6) . ?
N1A C30A 1.386(9) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A C32A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.3900 . ?
C35A C30A 1.3900 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3900 . ?
C32A H32A 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
C13 N14 C38 117.32(11) . . ?
C1 N14 C13 124.39(10) . . ?
C1 N14 C38 118.13(11) . . ?
C9 N44 C51 116.75(11) . . ?
C45 N44 C9 123.49(11) . . ?
C45 N44 C51 119.61(10) . . ?
C11 N15 C22 116.67(10) . . ?
C16 N15 C11 124.56(12) . . ?
C16 N15 C22 117.40(11) . . ?
C18 O37 H37 109.5 . . ?
C9 C8 C13 116.56(12) . . ?
C9 C8 B7 121.55(11) . . ?
C13 C8 B7 121.88(12) . . ?
N44 C9 C8 119.20(12) . . ?
C10 C9 N44 118.86(12) . . ?
C10 C9 C8 121.92(11) . . ?
C56 C51 N44 119.75(12) . . ?
C56 C51 C52 120.65(14) . . ?
C52 C51 N44 119.48(12) . . ?
N14 C13 C8 118.17(12) . . ?
C12 C13 N14 120.04(10) . . ?
C12 C13 C8 121.78(12) . . ?
C43 C38 N14 119.13(11) . . ?
C39 C38 N14 119.78(11) . . ?
C39 C38 C43 121.08(11) . . ?
C10 C11 N15 117.86(12) . . ?
C12 C11 N15 121.52(10) . . ?
C12 C11 C10 120.59(12) . . ?
N14 C1 C2 118.81(11) . . ?
N14 C1 C6 121.29(12) . . ?
C2 C1 C6 119.89(13) . . ?
O37 C18 C17 117.15(14) . . ?
O37 C18 C19 121.88(12) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.95(15) . . ?
C19 C18 H18 119.5 . . ?
C17 C16 N15 122.58(13) . . ?
C17 C16 C21 119.36(12) . . ?
C21 C16 N15 118.03(13) . . ?
C9 C10 C11 119.59(12) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N44 C45 C46 118.16(13) . . ?
N44 C45 C50 121.35(10) . . ?
C46 C45 C50 120.49(13) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.32(14) . . ?
C16 C17 H17 119.8 . . ?
C13 C12 C11 119.43(11) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.96(12) . . ?
C3 C2 H2 119.5 . . ?
C51 C56 H56 120.2 . . ?
C51 C56 C55 119.56(13) . . ?
C55 C56 H56 120.2 . . ?
C38 C43 H43 120.3 . . ?
C38 C43 C42 119.49(13) . . ?
C42 C43 H43 120.3 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.91(14) . . ?
C47 C46 H46 120.0 . . ?
C1 C6 B7 117.81(12) . . ?
C5 C6 C1 116.27(12) . . ?
C5 C6 B7 125.90(11) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C21 C20 C19 122.38(14) . . ?
O1 C20 C19 112.4(3) . . ?
O1 C20 C21 125.2(3) . . ?
C18 C19 C28 115.9(6) . . ?
C18 C19 C28A 122.0(2) . . ?
C20 C19 C18 117.42(12) . . ?
C20 C19 C28 126.6(6) . . ?
C20 C19 C28A 120.6(2) . . ?
C27 C22 N15 119.52(13) . . ?
C23 C22 N15 119.97(13) . . ?
C23 C22 C27 120.44(14) . . ?
C45 C50 B7 118.38(12) . . ?
C49 C50 C45 116.54(11) . . ?
C49 C50 B7 125.08(13) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 C6 123.56(13) . . ?
C4 C5 H5 118.2 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.37(13) . . ?
C40 C39 H39 120.3 . . ?
C22 C27 H27 120.1 . . ?
C26 C27 C22 119.79(14) . . ?
C26 C27 H27 120.1 . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.66(12) . . ?
C40 C41 H41 119.7 . . ?
C56 C55 H55 119.9 . . ?
C54 C55 C56 120.22(14) . . ?
C54 C55 H55 119.9 . . ?
C43 C42 H42 120.2 . . ?
C41 C42 C43 119.70(13) . . ?
C41 C42 H42 120.2 . . ?
C54 C53 H53 119.8 . . ?
C54 C53 C52 120.32(14) . . ?
C52 C53 H53 119.8 . . ?
C50 C49 H49 118.8 . . ?
C48 C49 C50 122.49(15) . . ?
C48 C49 H49 118.8 . . ?
C55 C54 C53 119.98(15) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C16 C21 H21 120.2 . . ?
C20 C21 C16 119.54(15) . . ?
C20 C21 H21 120.2 . . ?
C51 C52 C53 119.24(13) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.84(14) . . ?
C3 C4 H4 120.6 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.48(15) . . ?
C24 C23 H23 120.3 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.70(13) . . ?
C41 C40 H40 120.2 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 120.99(12) . . ?
C48 C47 H47 119.5 . . ?
C2 C3 C4 120.30(14) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C35 S2 C28A 89.08(14) . . ?
C19 C28 S2A 126.5(10) . . ?
N1A C28 C19 124.8(12) . . ?
N1A C28 S2A 108.6(10) . . ?
C28A N1 C30 111.8(3) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 C49 119.45(14) . . ?
C47 C48 H48 120.3 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 119.94(15) . . ?
C25 C26 H26 120.0 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 S2 130.77(10) . . ?
C30 C35 S2 109.19(10) . . ?
C30 C35 C34 120.0 . . ?
C35 C30 N1 114.74(15) . . ?
C35 C30 C31 120.0 . . ?
C31 C30 N1 125.24(15) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.16(16) . . ?
C25 C24 H24 119.9 . . ?
C8 B7 C6 115.50(11) . . ?
C8 B7 C50 114.97(13) . . ?
C50 B7 C6 129.54(13) . . ?
C26 C25 C24 120.17(16) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C20 O1 H1 109.5 . . ?
C35A S2A C28 91.0(5) . . ?
C19 C28A S2 122.2(3) . . ?
N1 C28A C19 122.6(4) . . ?
N1 C28A S2 115.2(2) . . ?
C28 N1A C30A 116.7(11) . . ?
C34A C33A H33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A S2A 131.6(5) . . ?
C34A C35A C30A 120.0 . . ?
C30A C35A S2A 108.2(5) . . ?
N1A C30A C35A 115.4(7) . . ?
N1A C30A C31A 124.2(7) . . ?
C31A C30A C35A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N14 C13 C12 C11 -177.48(11) . . . . ?
N14 C38 C43 C42 179.79(13) . . . . ?
N14 C38 C39 C40 -179.11(14) . . . . ?
N14 C1 C2 C3 176.69(12) . . . . ?
N14 C1 C6 C5 -174.54(12) . . . . ?
N14 C1 C6 B7 3.77(18) . . . . ?
N44 C9 C10 C11 -179.70(11) . . . . ?
N44 C51 C56 C55 -174.65(11) . . . . ?
N44 C51 C52 C53 175.25(11) . . . . ?
N44 C45 C46 C47 176.82(12) . . . . ?
N44 C45 C50 C49 -175.24(12) . . . . ?
N44 C45 C50 B7 5.32(19) . . . . ?
N15 C11 C10 C9 178.62(11) . . . . ?
N15 C11 C12 C13 178.53(12) . . . . ?
N15 C16 C17 C18 -177.68(12) . . . . ?
N15 C16 C21 C20 176.53(12) . . . . ?
N15 C22 C27 C26 -175.46(13) . . . . ?
N15 C22 C23 C24 176.07(13) . . . . ?
O37 C18 C17 C16 -179.91(12) . . . . ?
O37 C18 C19 C20 179.59(13) . . . . ?
O37 C18 C19 C28A -1.4(6) . . . . ?
C8 C9 C10 C11 1.78(19) . . . . ?
C8 C13 C12 C11 4.17(19) . . . . ?
C9 N44 C51 C56 85.71(15) . . . . ?
C9 N44 C51 C52 -90.52(14) . . . . ?
C9 N44 C45 C46 -175.31(12) . . . . ?
C9 N44 C45 C50 4.21(19) . . . . ?
C9 C8 C13 N14 179.80(11) . . . . ?
C9 C8 C13 C12 -1.82(18) . . . . ?
C9 C8 B7 C6 -172.05(11) . . . . ?
C9 C8 B7 C50 7.65(18) . . . . ?
C51 N44 C9 C8 176.87(11) . . . . ?
C51 N44 C9 C10 -1.68(17) . . . . ?
C51 N44 C45 C46 0.09(18) . . . . ?
C51 N44 C45 C50 179.61(12) . . . . ?
C51 C56 C55 C54 -0.6(2) . . . . ?
C13 N14 C38 C43 -98.36(15) . . . . ?
C13 N14 C38 C39 81.11(17) . . . . ?
C13 N14 C1 C2 -174.47(11) . . . . ?
C13 N14 C1 C6 4.85(19) . . . . ?
C13 C8 C9 N44 -179.70(11) . . . . ?
C13 C8 C9 C10 -1.19(18) . . . . ?
C13 C8 B7 C6 8.77(18) . . . . ?
C13 C8 B7 C50 -171.53(11) . . . . ?
C38 N14 C13 C8 178.36(11) . . . . ?
C38 N14 C13 C12 -0.05(17) . . . . ?
C38 N14 C1 C2 0.76(17) . . . . ?
C38 N14 C1 C6 -179.91(11) . . . . ?
C38 C43 C42 C41 -0.9(2) . . . . ?
C38 C39 C40 C41 -0.5(2) . . . . ?
C11 N15 C16 C17 -17.93(19) . . . . ?
C11 N15 C16 C21 164.22(12) . . . . ?
C11 N15 C22 C27 94.86(15) . . . . ?
C11 N15 C22 C23 -82.02(16) . . . . ?
C1 N14 C13 C8 -6.37(18) . . . . ?
C1 N14 C13 C12 175.22(12) . . . . ?
C1 N14 C38 C43 86.07(16) . . . . ?
C1 N14 C38 C39 -94.47(16) . . . . ?
C1 C2 C3 C4 -1.2(2) . . . . ?
C1 C6 C5 C4 -3.4(2) . . . . ?
C1 C6 B7 C8 -9.99(18) . . . . ?
C1 C6 B7 C50 170.36(13) . . . . ?
C18 C19 C28 S2A 5(5) . . . . ?
C18 C19 C28 N1A -177(4) . . . . ?
C18 C19 C28A S2 -170.6(4) . . . . ?
C18 C19 C28A N1 8.1(11) . . . . ?
C16 N15 C11 C10 146.82(12) . . . . ?
C16 N15 C11 C12 -35.20(19) . . . . ?
C16 N15 C22 C27 -72.40(16) . . . . ?
C16 N15 C22 C23 110.72(15) . . . . ?
C10 C11 C12 C13 -3.54(19) . . . . ?
C45 N44 C9 C8 -7.60(18) . . . . ?
C45 N44 C9 C10 173.84(12) . . . . ?
C45 N44 C51 C56 -89.99(15) . . . . ?
C45 N44 C51 C52 93.78(15) . . . . ?
C45 C46 C47 C48 -0.4(2) . . . . ?
C45 C50 C49 C48 -2.9(2) . . . . ?
C45 C50 B7 C8 -10.71(18) . . . . ?
C45 C50 B7 C6 168.94(13) . . . . ?
C17 C18 C19 C20 -1.95(19) . . . . ?
C17 C18 C19 C28 175(2) . . . . ?
C17 C18 C19 C28A 177.0(5) . . . . ?
C17 C16 C21 C20 -1.40(19) . . . . ?
C12 C11 C10 C9 0.62(19) . . . . ?
C2 C1 C6 C5 4.78(19) . . . . ?
C2 C1 C6 B7 -176.91(12) . . . . ?
C56 C51 C52 C53 -0.95(19) . . . . ?
C56 C55 C54 C53 -0.9(2) . . . . ?
C43 C38 C39 C40 0.4(2) . . . . ?
C46 C45 C50 C49 4.27(19) . . . . ?
C46 C45 C50 B7 -175.17(12) . . . . ?
C46 C47 C48 C49 1.8(2) . . . . ?
C6 C1 C2 C3 -2.6(2) . . . . ?
C6 C5 C4 C3 -0.2(2) . . . . ?
C20 C19 C28 S2A -178(2) . . . . ?
C20 C19 C28 N1A 0(6) . . . . ?
C20 C19 C28A S2 8.3(10) . . . . ?
C20 C19 C28A N1 -173.0(6) . . . . ?
C19 C18 C17 C16 1.56(19) . . . . ?
C19 C20 C21 C16 1.0(2) . . . . ?
C19 C28 S2A C35A 177(4) . . . . ?
C19 C28 N1A C30A -176(3) . . . . ?
C22 N15 C11 C10 -19.43(17) . . . . ?
C22 N15 C11 C12 158.55(12) . . . . ?
C22 N15 C16 C17 148.23(13) . . . . ?
C22 N15 C16 C21 -29.63(17) . . . . ?
C22 C27 C26 C25 -0.7(2) . . . . ?
C22 C23 C24 C25 -0.6(2) . . . . ?
C50 C45 C46 C47 -2.7(2) . . . . ?
C50 C49 C48 C47 0.0(2) . . . . ?
C5 C6 B7 C8 168.14(13) . . . . ?
C5 C6 B7 C50 -11.5(2) . . . . ?
C5 C4 C3 C2 2.6(2) . . . . ?
C39 C38 C43 C42 0.3(2) . . . . ?
C27 C22 C23 C24 -0.8(2) . . . . ?
C27 C26 C25 C24 -0.7(3) . . . . ?
C42 C41 C40 C39 0.0(2) . . . . ?
C49 C50 B7 C8 169.90(13) . . . . ?
C49 C50 B7 C6 -10.4(2) . . . . ?
C54 C53 C52 C51 -0.6(2) . . . . ?
C21 C16 C17 C18 0.15(19) . . . . ?
C21 C20 C19 C18 0.7(2) . . . . ?
C21 C20 C19 C28 -176(3) . . . . ?
C21 C20 C19 C28A -178.3(5) . . . . ?
C52 C51 C56 C55 1.53(19) . . . . ?
C52 C53 C54 C55 1.5(2) . . . . ?
C23 C22 C27 C26 1.4(2) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C40 C41 C42 C43 0.7(2) . . . . ?
S2 C35 C30 N1 -0.56(13) . . . . ?
S2 C35 C30 C31 177.90(15) . . . . ?
C28 S2A C35A C34A 174.5(18) . . . . ?
C28 S2A C35A C30A -0.9(17) . . . . ?
C28 N1A C30A C35A -3(3) . . . . ?
C28 N1A C30A C31A -177(3) . . . . ?
N1 C30 C31 C32 178.3(2) . . . . ?
C34 C35 C30 N1 -178.46(19) . . . . ?
C34 C35 C30 C31 0.0 . . . . ?
C35 S2 C28A C19 177.8(7) . . . . ?
C35 S2 C28A N1 -1.0(7) . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C30 N1 C28A C19 -177.9(6) . . . . ?
C30 N1 C28A S2 0.9(8) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C33 C34 C35 S2 -177.39(19) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
B7 C8 C9 N44 1.08(18) . . . . ?
B7 C8 C9 C10 179.59(12) . . . . ?
B7 C8 C13 N14 -0.98(18) . . . . ?
B7 C8 C13 C12 177.40(12) . . . . ?
B7 C6 C5 C4 178.42(14) . . . . ?
B7 C50 C49 C48 176.45(14) . . . . ?
O1 C20 C19 C18 179.0(3) . . . . ?
O1 C20 C19 C28 2(3) . . . . ?
O1 C20 C21 C16 -177.1(4) . . . . ?
S2A C28 N1A C30A 2(4) . . . . ?
S2A C35A C30A N1A 2.4(6) . . . . ?
S2A C35A C30A C31A 176.0(7) . . . . ?
C28A S2 C35 C34 178.4(4) . . . . ?
C28A S2 C35 C30 0.8(4) . . . . ?
C28A N1 C30 C35 -0.2(6) . . . . ?
C28A N1 C30 C31 -178.6(5) . . . . ?
N1A C28 S2A C35A -1(3) . . . . ?
N1A C30A C31A C32A 173.0(10) . . . . ?
C33A C34A C35A S2A -174.9(8) . . . . ?
C33A C34A C35A C30A 0.0 . . . . ?
C34A C33A C32A C31A 0.0 . . . . ?
C34A C35A C30A N1A -173.6(9) . . . . ?
C34A C35A C30A C31A 0.0 . . . . ?
C35A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.903 0.500 375.8 84.4 '1.75 C6H14'
2 0.500 -0.194 0.000 375.8 84.4 '1.75 C6H14'

_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 1.968
_oxdiff_exptl_absorpt_empirical_full_min 0.553
####################################################################### 
# 
# 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_o-o_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2qtp7h
_database_code_depnum_ccdc_archive 'CCDC 2527127'
loop_
_audit_author_name
_audit_author_address
'CHI Zeming'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2026-01-30 deposited with the CCDC.	2026-05-15 downloaded from the CCDC.
;
_audit_creation_date             2026-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
2-(benzo[d]oxazol-2-yl)-5-((5,9-diphenyl-5,9-dihydro-5,9-diaza-13b-boranaphtho[3,2,1-de]anthracen-7-yl)(phenyl)amino)phenol
_chemical_formula_moiety         'C49 H33 B N4 O2'
_chemical_formula_sum            'C49 H33 B N4 O2'
_chemical_formula_weight         720.60
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CBNO
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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   9.6447(3)
_cell_length_b                   13.6453(3)
_cell_length_c                   32.5772(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.217(2)
_cell_angle_gamma                90
_cell_volume                     4269.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8215
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      76.6390
_cell_measurement_theta_min      2.7120
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.127a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.1
_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  0.0320
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            32629
_diffrn_reflns_point_group_measured_fraction_full 0.826
_diffrn_reflns_point_group_measured_fraction_max 0.754
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.242
_diffrn_reflns_theta_min         2.724
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -25.00   0.50    0.85    --  -97.00  57.00 150.00   80
  2  ω    -61.00 -27.00   0.50    0.85    --  -97.00  57.00 120.00   68
  3  ω   -108.00 -25.00   0.50    0.85    --  -97.00  77.00 -60.00  166
  4  ω    -67.00 -37.00   0.50    0.85    --  -97.00  57.00 -60.00   60
  5  ω    -68.00 -28.00   0.50    0.85    --  -97.00  57.00   0.00   80
  6  ω    -51.00 -26.00   0.50    0.85    --  -97.00  57.00  30.00   50
  7  ω    -69.00 -31.00   0.50    0.85    --  -97.00  57.00-180.00   76
  8  ω   -101.00 -68.00   0.50    0.85    --  -97.00 125.00-120.00   66
  9  ω    -50.00 -25.00   0.50    0.85    --  -97.00 125.00-120.00   50
 10  ω    -91.00 -25.00   0.50    0.21    --  -49.98 125.00 -60.00  132
 11  ω   -156.00 -89.00   0.50    0.85    --  -97.00 -23.00  33.00  134
 12  ω   -161.00 -87.00   0.50    0.85    --  -97.00-125.00-120.00  148
 13  ω    -88.00 -42.00   0.50    0.21    --  -49.98 -23.00  33.00   92
 14  ω      0.00  26.00   0.50    0.21    --   49.98 -23.00  33.00   52
 15  ω     36.00  62.00   0.50    0.85    --  106.00 -57.00 120.00   52
 16  ω     34.00  59.00   0.50    0.85    --  106.00 -57.00  90.00   50
 17  ω     34.00  59.00   0.50    0.85    --  106.00 -57.00  60.00   50
 18  ω     35.00  61.00   0.50    0.85    --  106.00 -57.00 -60.00   52
 19  ω     34.00  62.00   0.50    0.85    --  106.00 -57.00-150.00   56
 20  ω     54.00 104.00   0.50    0.85    --  106.00 -99.00 -60.00  100
 21  ω    -31.00  24.00   0.50    0.21    --  -49.98  23.00-161.00  110
 22  ω     -8.00  23.00   0.50    0.21    --  -49.98  19.00 -30.00   62
 23  ω     55.00  81.00   0.50    0.85    --  106.00 -99.00-120.00   52
 24  ω     43.00 122.00   0.50    0.21    --   49.98  23.00-161.00  158
 25  ω     98.00 125.00   0.50    0.85    --  106.00  23.00-161.00   54
 26  ω    104.00 129.00   0.50    0.85    --  106.00  19.00-120.00   50
 27  ω    146.00 174.00   0.50    0.85    --  106.00  19.00-120.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1278758000
_diffrn_orient_matrix_UB_12      0.0148313000
_diffrn_orient_matrix_UB_13      0.0244089000
_diffrn_orient_matrix_UB_21      0.0871501000
_diffrn_orient_matrix_UB_22      -0.0306194000
_diffrn_orient_matrix_UB_23      0.0399333000
_diffrn_orient_matrix_UB_31      0.0422571000
_diffrn_orient_matrix_UB_32      0.1076490000
_diffrn_orient_matrix_UB_33      0.0080020000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name O-O.par
_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         0.601
_reflns_Friedel_fraction_full    0.651
_reflns_Friedel_fraction_max     0.567
_reflns_number_gt                12744
_reflns_number_total             13654
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.127a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.127a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.127a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1035
_refine_ls_number_reflns         13654
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.098
_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)+(0.0980P)²+0.3967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1415
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8(3)
 0.2(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C23)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H80)=Sof(O5)=Sof(H5A)=1-FVAR(1)
 Sof(H78)=Sof(O6)=Sof(H6)=FVAR(1)
 Sof(H71)=Sof(O3)=Sof(H3)=1-FVAR(2)
 Sof(H53)=Sof(O2)=Sof(H2A)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C18(H18), C26(H26), C32(H32), C42(H42), C44(H44), C48(H48),
 C52(H52), C58(H58), C62(H62), C64(H64), C66(H66), C68(H68), C70(H70), C72(H72),
  C78(H78), C80(H80), C82(H82), C84(H84), C86(H86), C88(H88), C90(H90),
 C94(H94), C96(H96), C98(H98), C49(H49), C25(H25), C51(H51), C13(H13), C53(H53),
  C27(H27), C55(H55), C7(H7), C29(H29), C59(H59), C15(H15), C61(H61), C31(H31),
 C63(H63), C2(H2), C33(H33), C67(H67), C69(H69), C35(H35), C71(H71), C75(H75),
 C19(H19), C77(H77), C39(H39), C5(H5), C81(H81), C41(H41), C83(H83), C21(H21),
 C43(H43), C87(H87), C11(H11), C89(H89), C45(H45), C91(H91), C23(H23), C93(H93),
  C47(H47), C95(H95), C3(H3A), C97(H97)
5.b Idealised tetrahedral OH refined as rotating group:
 O6(H6), O3(H3), O2(H2A), O5(H5A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5203(3) 0.06856(18) 0.52688(8) 0.0337(5) Uani 1 1 d . . . . .
N4 N 0.9829(3) 1.03482(19) 0.44339(8) 0.0377(6) Uani 1 1 d . . . . .
O1 O -0.0094(3) 0.4452(2) 0.28172(8) 0.0549(7) Uani 1 1 d . . . . .
N6 N 0.4864(3) 0.41222(18) 0.48757(8) 0.0349(5) Uani 1 1 d . . . . .
N8 N 0.9937(3) 0.94445(18) 0.58650(8) 0.0361(6) Uani 1 1 d . . . . .
N2 N 0.4235(3) 0.15868(19) 0.38393(8) 0.0382(6) Uani 1 1 d . . . . .
O4 O 0.8050(3) 0.7610(2) 0.75547(8) 0.0544(6) Uani 1 1 d . . . . .
N5 N 0.9789(3) 0.69238(17) 0.48115(8) 0.0348(6) Uani 1 1 d . . . . .
N3 N 0.6490(4) 0.6833(2) 0.70989(9) 0.0564(9) Uani 1 1 d . . . . .
N7 N 0.0780(3) 0.3713(2) 0.22820(8) 0.0417(6) Uani 1 1 d . . . . .
C1 C 0.4864(3) 0.3125(2) 0.47762(9) 0.0340(6) Uani 1 1 d . . . . .
C4 C 0.9354(3) 0.8894(2) 0.61752(9) 0.0349(6) Uani 1 1 d . . . . .
C6 C 0.9840(3) 1.1356(2) 0.45737(10) 0.0376(7) Uani 1 1 d . . . . .
C8 C 0.9854(3) 0.9617(2) 0.47303(9) 0.0337(6) Uani 1 1 d . . . . .
C10 C 0.9831(3) 0.7908(2) 0.49222(9) 0.0332(6) Uani 1 1 d . . . . .
C12 C 0.9902(3) 0.8168(2) 0.53386(10) 0.0340(6) Uani 1 1 d . . . . .
H12 H 0.995990 0.767513 0.554529 0.041 Uiso 1 1 calc R U . . .
C14 C 0.9888(3) 0.9141(2) 0.54474(9) 0.0328(6) Uani 1 1 d . . . . .
C16 C 0.5060(3) 0.2422(2) 0.50876(9) 0.0337(6) Uani 1 1 d . . . . .
C18 C 0.4663(3) 0.2849(2) 0.43549(9) 0.0348(6) Uani 1 1 d . . . . .
H18 H 0.460791 0.333281 0.414451 0.042 Uiso 1 1 calc R U . . .
C20 C 0.5002(3) 0.1421(2) 0.49716(10) 0.0349(6) Uani 1 1 d . . . . .
C22 C 1.0431(4) 1.0406(2) 0.59648(10) 0.0377(7) Uani 1 1 d . . . . .
C24 C 0.4550(3) 0.1877(2) 0.42560(9) 0.0346(6) Uani 1 1 d . . . . .
C26 C 1.1117(4) 0.5834(2) 0.52941(11) 0.0409(7) Uani 1 1 d . . . . .
H26 H 1.194892 0.605764 0.518974 0.049 Uiso 1 1 calc R U . . .
C28 C 0.4948(4) 0.4463(2) 0.52897(10) 0.0376(7) Uani 1 1 d . . . . .
C30 C 0.5569(3) 0.0896(2) 0.56884(10) 0.0378(7) Uani 1 1 d . . . . .
C32 C 0.4733(3) 0.1154(2) 0.45584(9) 0.0332(6) Uani 1 1 d . . . . .
H32 H 0.467565 0.048108 0.448337 0.040 Uiso 1 1 calc R U . . .
C34 C 0.9803(3) 0.8637(2) 0.46066(10) 0.0347(6) Uani 1 1 d . . . . .
C36 C 0.7551(4) 0.7468(3) 0.71603(10) 0.0455(8) Uani 1 1 d . . . . .
C38 C 0.3358(4) 0.2131(2) 0.35560(10) 0.0368(7) Uani 1 1 d . . . . .
C40 C 0.9888(3) 1.0163(2) 0.40087(9) 0.0348(6) Uani 1 1 d . . . . .
C42 C 0.9863(3) 0.9879(2) 0.51475(10) 0.0354(6) Uani 1 1 d . . . . .
H42 H 0.985259 1.055006 0.522555 0.042 Uiso 1 1 calc R U . . .
C44 C 0.6193(4) 0.1967(3) 0.62501(11) 0.0438(7) Uani 1 1 d . . . . .
H44 H 0.634565 0.260933 0.635696 0.053 Uiso 1 1 calc R U . . .
C46 C 0.9909(3) 0.9197(2) 0.38511(10) 0.0394(7) Uani 1 1 d . . . . .
C48 C 1.0104(4) 0.9091(3) 0.34336(10) 0.0426(7) Uani 1 1 d . . . . .
H48 H 1.019915 0.845080 0.332507 0.051 Uiso 1 1 calc R U . . .
C50 C 0.9843(4) 0.6194(2) 0.51348(9) 0.0362(7) Uani 1 1 d . . . . .
C52 C 0.8623(4) 0.5889(2) 0.52892(10) 0.0378(7) Uani 1 1 d . . . . .
H52 H 0.775446 0.615717 0.518327 0.045 Uiso 1 1 calc R U . . .
C54 C 0.4599(4) 0.0608(2) 0.37283(10) 0.0371(7) Uani 1 1 d . . . . .
C56 C 0.4623(4) 0.4815(2) 0.45463(9) 0.0358(6) Uani 1 1 d . . . . .
C58 C 0.3444(4) 0.1987(2) 0.31359(10) 0.0390(7) Uani 1 1 d . . . . .
H58 H 0.408646 0.152502 0.304490 0.047 Uiso 1 1 calc R U . . .
C60 C 0.1658(3) 0.3220(2) 0.29754(10) 0.0379(7) Uani 1 1 d . . . . .
C62 C 0.3584(4) -0.1678(3) 0.49362(12) 0.0480(8) Uani 1 1 d . . . . .
H62 H 0.270180 -0.199152 0.492402 0.058 Uiso 1 1 calc R U . . .
C64 C 0.3733(3) -0.0738(2) 0.51090(10) 0.0380(7) Uani 1 1 d . . . . .
H64 H 0.296656 -0.040593 0.520952 0.046 Uiso 1 1 calc R U . . .
C66 C 0.8282(4) 0.8217(2) 0.60926(10) 0.0388(7) Uani 1 1 d . . . . .
H66 H 0.794130 0.808043 0.581573 0.047 Uiso 1 1 calc R U . . .
C68 C 0.5967(4) -0.1723(2) 0.48156(11) 0.0423(7) Uani 1 1 d . . . . .
H68 H 0.673045 -0.205897 0.471539 0.051 Uiso 1 1 calc R U . . .
C70 C 0.9817(4) 0.9092(3) 0.65872(10) 0.0419(7) Uani 1 1 d . . . . .
H70 H 1.052817 0.956448 0.664863 0.050 Uiso 1 1 calc R U . . .
C72 C 0.8575(4) 1.1836(3) 0.45862(12) 0.0491(9) Uani 1 1 d . . . . .
H72 H 0.772364 1.152945 0.448831 0.059 Uiso 1 1 calc R U . . .
C74 C 0.5123(3) 0.3799(2) 0.56244(10) 0.0369(7) Uani 1 1 d . . . . .
C76 C 0.5044(3) -0.0310(2) 0.51275(9) 0.0345(6) Uani 1 1 d . . . . .
C78 C 0.1570(4) 0.3328(2) 0.33985(11) 0.0411(7) Uani 1 1 d . . . . .
H78 H 0.090780 0.377458 0.349027 0.049 Uiso 0.676(9) 1 calc R U P A 1
C80 C 0.2590(4) 0.2518(2) 0.28494(10) 0.0401(7) Uani 1 1 d . . . . .
H80 H 0.264025 0.240272 0.256358 0.048 Uiso 0.324(9) 1 calc R U P A 2
C82 C 0.2402(4) 0.2815(2) 0.36861(9) 0.0395(7) Uani 1 1 d . . . . .
H82 H 0.233340 0.292195 0.397172 0.047 Uiso 1 1 calc R U . . .
C84 C 0.4830(4) 0.5501(2) 0.53518(10) 0.0420(7) Uani 1 1 d . . . . .
H84 H 0.474361 0.593787 0.512384 0.050 Uiso 1 1 calc R U . . .
C86 C 0.5721(4) 0.5241(2) 0.43716(10) 0.0403(7) Uani 1 1 d . . . . .
H86 H 0.664974 0.509465 0.447644 0.048 Uiso 1 1 calc R U . . .
C88 C 0.6160(3) -0.0795(2) 0.49935(11) 0.0390(7) Uani 1 1 d . . . . .
H88 H 0.705792 -0.050386 0.502110 0.047 Uiso 1 1 calc R U . . .
C90 C 0.4914(5) 0.5218(3) 0.60831(12) 0.0562(10) Uani 1 1 d . . . . .
H90 H 0.486132 0.546693 0.635356 0.067 Uiso 1 1 calc R U . . .
C92 C 0.5721(4) 0.1867(2) 0.58348(10) 0.0391(7) Uani 1 1 d . . . . .
C94 C 1.1089(4) 1.1776(2) 0.47098(10) 0.0404(7) Uani 1 1 d . . . . .
H94 H 1.193646 1.143047 0.469131 0.048 Uiso 1 1 calc R U . . .
C96 C 1.1095(4) 1.2730(2) 0.48781(11) 0.0428(7) Uani 1 1 d . . . . .
H96 H 1.194918 1.302868 0.497840 0.051 Uiso 1 1 calc R U . . .
C98 C 1.1172(4) 0.5147(2) 0.56063(11) 0.0473(8) Uani 1 1 d . . . . .
H98 H 1.204751 0.490177 0.571894 0.057 Uiso 1 1 calc R U . . .
C49 C 1.0057(4) 1.0828(3) 0.33269(11) 0.0443(8) Uani 1 1 d . . . . .
H49 H 1.007363 1.137612 0.314744 0.053 Uiso 1 1 calc R U . . .
C25 C 0.8598(4) 1.2791(3) 0.47487(13) 0.0509(9) Uani 1 1 d . . . . .
H25 H 0.775155 1.314287 0.475854 0.061 Uiso 1 1 calc R U . . .
C51 C 0.5824(4) 0.0111(3) 0.59576(11) 0.0482(8) Uani 1 1 d . . . . .
H51 H 0.572344 -0.053780 0.585336 0.058 Uiso 1 1 calc R U . . .
C13 C 0.9381(4) 0.5558(3) 0.43341(11) 0.0445(8) Uani 1 1 d . . . . .
H13 H 0.945827 0.511665 0.456070 0.053 Uiso 1 1 calc R U . . .
C53 C 0.9257(4) 0.8613(2) 0.69015(9) 0.0401(7) Uani 1 1 d . . . . .
H53 H 0.959868 0.875223 0.717811 0.048 Uiso 0.490(9) 1 calc R U P B 1
C27 C 1.0164(4) 0.9889(3) 0.31731(10) 0.0472(8) Uani 1 1 d . . . . .
H27 H 1.027743 0.979125 0.288941 0.057 Uiso 1 1 calc R U . . .
C55 C 0.8676(4) 0.5193(2) 0.55974(10) 0.0435(8) Uani 1 1 d . . . . .
H55 H 0.784149 0.497326 0.570160 0.052 Uiso 1 1 calc R U . . .
C7 C 1.1833(4) 1.0598(3) 0.60113(11) 0.0516(9) Uani 1 1 d . . . . .
H7 H 1.247540 1.008819 0.596855 0.062 Uiso 1 1 calc R U . . .
C57 C 0.0793(4) 0.3795(2) 0.26817(11) 0.0426(7) Uani 1 1 d . . . . .
C29 C 0.5059(4) 0.4231(3) 0.60223(11) 0.0476(8) Uani 1 1 d . . . . .
H29 H 0.512012 0.381179 0.625619 0.057 Uiso 1 1 calc R U . . .
C59 C 0.3247(4) 0.5034(2) 0.43948(11) 0.0423(7) Uani 1 1 d . . . . .
H59 H 0.248916 0.474810 0.451866 0.051 Uiso 1 1 calc R U . . .
C15 C 0.9927(4) 1.0968(3) 0.37383(11) 0.0427(7) Uani 1 1 d . . . . .
H15 H 0.986276 1.161512 0.384259 0.051 Uiso 1 1 calc R U . . .
C61 C 0.2997(4) 0.5674(3) 0.40609(11) 0.0475(8) Uani 1 1 d . . . . .
H61 H 0.207142 0.582069 0.395353 0.057 Uiso 1 1 calc R U . . .
C31 C 0.9961(5) 0.4813(2) 0.57560(11) 0.0485(9) Uani 1 1 d . . . . .
H31 H 1.000130 0.432807 0.596580 0.058 Uiso 1 1 calc R U . . .
C63 C 0.9861(4) 1.3225(2) 0.48961(11) 0.0471(8) Uani 1 1 d . . . . .
H63 H 0.986540 1.386663 0.500948 0.057 Uiso 1 1 calc R U . . .
C2 C 0.3592(4) -0.0107(3) 0.36831(12) 0.0456(8) Uani 1 1 d . . . . .
H2 H 0.265030 0.004987 0.371847 0.055 Uiso 1 1 calc R U . . .
C65 C 0.8210(4) 0.7934(2) 0.68263(10) 0.0432(8) Uani 1 1 d . . . . .
C33 C 0.9501(4) 1.1160(3) 0.60162(13) 0.0524(9) Uani 1 1 d . . . . .
H33 H 0.852836 1.103891 0.597466 0.063 Uiso 1 1 calc R U . . .
C67 C 0.4668(4) -0.2149(2) 0.47861(11) 0.0442(8) Uani 1 1 d . . . . .
H67 H 0.453112 -0.277369 0.466039 0.053 Uiso 1 1 calc R U . . .
C17 C 0.9483(4) 0.7245(3) 0.40605(10) 0.0415(7) Uani 1 1 d . . . . .
C69 C 0.4107(5) 0.6087(2) 0.38911(11) 0.0478(9) Uani 1 1 d . . . . .
H69 H 0.394483 0.652305 0.366457 0.057 Uiso 1 1 calc R U . . .
C35 C 0.4844(4) 0.5850(3) 0.57501(12) 0.0494(8) Uani 1 1 d . . . . .
H35 H 0.480452 0.653683 0.579611 0.059 Uiso 1 1 calc R U . . .
C71 C 0.7724(4) 0.7750(3) 0.64082(10) 0.0466(8) Uani 1 1 d . . . . .
H71 H 0.699368 0.729113 0.634762 0.056 Uiso 0.510(9) 1 calc R U P B 2
C9 C 0.9575(4) 0.6575(2) 0.44033(10) 0.0392(7) Uani 1 1 d . . . . .
C73 C -0.0214(4) 0.4389(3) 0.21328(11) 0.0489(8) Uani 1 1 d . . . . .
C37 C 0.7201(5) 0.7024(3) 0.77755(13) 0.0567(10) Uani 1 1 d . . . . .
C75 C 0.6450(4) 0.1185(3) 0.65149(11) 0.0500(9) Uani 1 1 d . . . . .
H75 H 0.678516 0.129273 0.679459 0.060 Uiso 1 1 calc R U . . .
C19 C 0.9119(4) 0.6837(3) 0.36703(11) 0.0506(8) Uani 1 1 d . . . . .
H19 H 0.901666 0.726461 0.343935 0.061 Uiso 1 1 calc R U . . .
C77 C 0.5480(4) 0.5877(2) 0.40460(11) 0.0426(7) Uani 1 1 d . . . . .
H77 H 0.623828 0.617257 0.392629 0.051 Uiso 1 1 calc R U . . .
C39 C 0.9970(5) 1.2073(3) 0.61259(17) 0.0646(11) Uani 1 1 d . . . . .
H39 H 0.932001 1.257259 0.617486 0.077 Uiso 1 1 calc R U . . .
C79 C -0.0765(4) 0.4834(3) 0.24546(11) 0.0545(9) Uani 1 1 d . . . . .
O6 O 0.2690(5) 0.2307(3) 0.24371(11) 0.0521(13) Uani 0.676(9) 1 d . . P A 1
H6 H 0.231668 0.275872 0.229079 0.078 Uiso 0.676(9) 1 calc R U P A 1
C5 C 0.6216(5) 0.0247(3) 0.63692(12) 0.0531(9) Uani 1 1 d . . . . .
H5 H 0.632375 -0.029745 0.655085 0.064 Uiso 1 1 calc R U . . .
C81 C 0.9084(5) 0.5208(3) 0.39450(12) 0.0561(10) Uani 1 1 d . . . . .
H81 H 0.899689 0.452180 0.390091 0.067 Uiso 1 1 calc R U . . .
C41 C -0.0692(5) 0.4615(3) 0.17238(13) 0.0615(11) Uani 1 1 d . . . . .
H41 H -0.033972 0.430724 0.149325 0.074 Uiso 1 1 calc R U . . .
C83 C 0.3952(5) -0.1061(3) 0.35854(17) 0.0633(12) Uani 1 1 d . . . . .
H83 H 0.324842 -0.154744 0.354329 0.076 Uiso 1 1 calc R U . . .
B02O B 0.5284(4) 0.2714(3) 0.55353(11) 0.0366(7) Uani 1 1 d . . . . .
C21 C 1.2326(5) 1.1533(4) 0.61210(14) 0.0636(11) Uani 1 1 d . . . . .
H21 H 1.329895 1.165410 0.616341 0.076 Uiso 1 1 calc R U . . .
C85 C 0.6265(5) 0.6540(3) 0.75047(14) 0.0652(12) Uani 1 1 d . . . . .
C43 C 0.6327(5) -0.0586(4) 0.35827(18) 0.0781(16) Uani 1 1 d . . . . .
H43 H 0.726696 -0.074228 0.354489 0.094 Uiso 1 1 calc R U . . .
C87 C 0.5965(4) 0.0374(4) 0.36720(15) 0.0626(11) Uani 1 1 d . . . . .
H87 H 0.665911 0.087015 0.369442 0.075 Uiso 1 1 calc R U . . .
C11 C 0.5328(5) -0.1306(4) 0.35492(15) 0.0673(12) Uani 1 1 d . . . . .
H11 H 0.557987 -0.196670 0.350157 0.081 Uiso 1 1 calc R U . . .
C89 C -0.1726(6) 0.5327(4) 0.16852(12) 0.0695(13) Uani 1 1 d . . . . .
H89 H -0.207752 0.551584 0.141482 0.083 Uiso 1 1 calc R U . . .
C45 C 0.8903(5) 0.5857(3) 0.36046(12) 0.0601(11) Uani 1 1 d . . . . .
H45 H 0.863668 0.561564 0.333543 0.072 Uiso 1 1 calc R U . . .
C91 C 1.1382(6) 1.2283(3) 0.61671(17) 0.0722(13) Uani 1 1 d . . . . .
H91 H 1.169870 1.293158 0.622617 0.087 Uiso 1 1 calc R U . . .
O3 O 0.9702(6) 0.8844(4) 0.72792(13) 0.0473(16) Uani 0.510(9) 1 d . . P B 2
H3 H 0.954590 0.837822 0.743717 0.071 Uiso 0.510(9) 1 calc R U P B 2
C23 C 0.7228(6) 0.6892(4) 0.81997(14) 0.0680(12) Uani 1 1 d . U . . .
H23 H 0.785891 0.723051 0.839060 0.082 Uiso 1 1 calc R U . . .
C93 C 0.6257(7) 0.6225(5) 0.8322(2) 0.0864(17) Uani 1 1 d . U . . .
H93 H 0.626539 0.607311 0.860656 0.104 Uiso 1 1 calc R U . . .
B030 B 0.9738(4) 0.8329(3) 0.41538(10) 0.0337(7) Uani 1 1 d . . . . .
C47 C -0.1783(5) 0.5533(4) 0.24113(12) 0.0628(11) Uani 1 1 d . . . . .
H47 H -0.213654 0.583558 0.264293 0.075 Uiso 1 1 calc R U . . .
C95 C -0.2272(6) 0.5777(4) 0.20107(13) 0.0742(14) Uani 1 1 d . . . . .
H95 H -0.298390 0.625494 0.196190 0.089 Uiso 1 1 calc R U . . .
O2 O 0.6568(8) 0.7242(4) 0.63257(15) 0.066(2) Uani 0.490(9) 1 d . . P B 1
H2A H 0.619111 0.714455 0.654467 0.100 Uiso 0.490(9) 1 calc R U P B 1
C3 C 0.5256(7) 0.5913(4) 0.7627(2) 0.0887(17) Uani 1 1 d . U . . .
H3A H 0.458901 0.559923 0.743879 0.106 Uiso 1 1 calc R U . . .
C97 C 0.5305(7) 0.5782(4) 0.8056(2) 0.0843(17) Uani 1 1 d . U . . .
H97 H 0.463803 0.536373 0.816259 0.101 Uiso 1 1 calc R U . . .
O5 O 0.0638(9) 0.3869(6) 0.3595(2) 0.052(3) Uani 0.324(9) 1 d . . P A 2
H5A H 0.004438 0.411425 0.341978 0.079 Uiso 0.324(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C20 1.395(4) . ?
N1 C30 1.410(4) . ?
N1 C76 1.439(4) . ?
N4 C6 1.449(4) . ?
N4 C8 1.387(4) . ?
N4 C40 1.414(4) . ?
O1 C57 1.341(5) . ?
O1 C79 1.395(4) . ?
N6 C1 1.399(4) . ?
N6 C28 1.422(4) . ?
N6 C56 1.433(4) . ?
N8 C4 1.416(4) . ?
N8 C14 1.419(4) . ?
N8 C22 1.423(4) . ?
N2 C24 1.420(4) . ?
N2 C38 1.406(4) . ?
N2 C54 1.436(4) . ?
O4 C36 1.344(4) . ?
O4 C37 1.391(5) . ?
N5 C10 1.390(4) . ?
N5 C50 1.447(4) . ?
N5 C9 1.410(4) . ?
N3 C36 1.342(5) . ?
N3 C85 1.417(5) . ?
N7 C57 1.306(4) . ?
N7 C73 1.386(5) . ?
C1 C16 1.396(4) . ?
C1 C18 1.420(4) . ?
C4 C66 1.395(5) . ?
C4 C70 1.401(5) . ?
C6 C72 1.388(5) . ?
C6 C94 1.371(5) . ?
C8 C34 1.396(5) . ?
C8 C42 1.405(4) . ?
C10 C12 1.398(4) . ?
C10 C34 1.429(4) . ?
C12 H12 0.9500 . ?
C12 C14 1.375(4) . ?
C14 C42 1.402(4) . ?
C16 C20 1.418(4) . ?
C16 B02O 1.508(4) . ?
C18 H18 0.9500 . ?
C18 C24 1.366(4) . ?
C20 C32 1.396(4) . ?
C22 C7 1.372(5) . ?
C22 C33 1.385(5) . ?
C24 C32 1.394(4) . ?
C26 H26 0.9500 . ?
C26 C50 1.380(5) . ?
C26 C98 1.381(5) . ?
C28 C74 1.416(5) . ?
C28 C84 1.437(4) . ?
C30 C92 1.412(5) . ?
C30 C51 1.392(5) . ?
C32 H32 0.9500 . ?
C34 B030 1.529(5) . ?
C36 C65 1.455(4) . ?
C38 C58 1.393(4) . ?
C38 C82 1.404(5) . ?
C40 C46 1.416(5) . ?
C40 C15 1.410(4) . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
C44 C92 1.394(5) . ?
C44 C75 1.380(5) . ?
C46 C48 1.397(5) . ?
C46 B030 1.559(4) . ?
C48 H48 0.9500 . ?
C48 C27 1.385(5) . ?
C50 C52 1.385(5) . ?
C52 H52 0.9500 . ?
C52 C55 1.379(5) . ?
C54 C2 1.375(5) . ?
C54 C87 1.384(5) . ?
C56 C86 1.377(5) . ?
C56 C59 1.405(5) . ?
C58 H58 0.9500 . ?
C58 C80 1.391(5) . ?
C60 C78 1.396(5) . ?
C60 C80 1.401(5) . ?
C60 C57 1.443(5) . ?
C62 H62 0.9500 . ?
C62 C64 1.403(5) . ?
C62 C67 1.356(6) . ?
C64 H64 0.9500 . ?
C64 C76 1.389(5) . ?
C66 H66 0.9500 . ?
C66 C71 1.361(5) . ?
C68 H68 0.9500 . ?
C68 C88 1.398(5) . ?
C68 C67 1.376(5) . ?
C70 H70 0.9500 . ?
C70 C53 1.366(5) . ?
C72 H72 0.9500 . ?
C72 C25 1.406(6) . ?
C74 C29 1.430(5) . ?
C74 B02O 1.520(5) . ?
C76 C88 1.368(5) . ?
C78 H78 0.9500 . ?
C78 C82 1.369(5) . ?
C78 O5 1.366(9) . ?
C80 H80 0.9500 . ?
C80 O6 1.386(5) . ?
C82 H82 0.9500 . ?
C84 H84 0.9500 . ?
C84 C35 1.381(5) . ?
C86 H86 0.9500 . ?
C86 C77 1.374(5) . ?
C88 H88 0.9500 . ?
C90 H90 0.9500 . ?
C90 C29 1.370(5) . ?
C90 C35 1.383(6) . ?
C92 B02O 1.546(5) . ?
C94 H94 0.9500 . ?
C94 C96 1.413(5) . ?
C96 H96 0.9500 . ?
C96 C63 1.374(5) . ?
C98 H98 0.9500 . ?
C98 C31 1.384(6) . ?
C49 H49 0.9500 . ?
C49 C27 1.384(6) . ?
C49 C15 1.371(5) . ?
C25 H25 0.9500 . ?
C25 C63 1.400(6) . ?
C51 H51 0.9500 . ?
C51 C5 1.373(5) . ?
C13 H13 0.9500 . ?
C13 C9 1.416(5) . ?
C13 C81 1.360(5) . ?
C53 H53 0.9500 . ?
C53 C65 1.377(5) . ?
C53 O3 1.304(5) . ?
C27 H27 0.9500 . ?
C55 H55 0.9500 . ?
C55 C31 1.398(6) . ?
C7 H7 0.9500 . ?
C7 C21 1.398(6) . ?
C29 H29 0.9500 . ?
C59 H59 0.9500 . ?
C59 C61 1.399(5) . ?
C15 H15 0.9500 . ?
C61 H61 0.9500 . ?
C61 C69 1.370(6) . ?
C31 H31 0.9500 . ?
C63 H63 0.9500 . ?
C2 H2 0.9500 . ?
C2 C83 1.391(5) . ?
C65 C71 1.422(5) . ?
C33 H33 0.9500 . ?
C33 C39 1.362(6) . ?
C67 H67 0.9500 . ?
C17 C9 1.440(4) . ?
C17 C19 1.403(5) . ?
C17 B030 1.526(5) . ?
C69 H69 0.9500 . ?
C69 C77 1.402(6) . ?
C35 H35 0.9500 . ?
C71 H71 0.9500 . ?
C71 O2 1.320(7) . ?
C73 C79 1.360(6) . ?
C73 C41 1.404(5) . ?
C37 C85 1.373(7) . ?
C37 C23 1.391(6) . ?
C75 H75 0.9500 . ?
C75 C5 1.376(5) . ?
C19 H19 0.9500 . ?
C19 C45 1.367(6) . ?
C77 H77 0.9500 . ?
C39 H39 0.9500 . ?
C39 C91 1.386(7) . ?
C79 C47 1.367(6) . ?
O6 H6 0.8400 . ?
C5 H5 0.9500 . ?
C81 H81 0.9500 . ?
C81 C45 1.418(6) . ?
C41 H41 0.9500 . ?
C41 C89 1.390(7) . ?
C83 H83 0.9500 . ?
C83 C11 1.384(7) . ?
C21 H21 0.9500 . ?
C21 C91 1.387(8) . ?
C85 C3 1.381(7) . ?
C43 H43 0.9500 . ?
C43 C87 1.392(7) . ?
C43 C11 1.374(8) . ?
C87 H87 0.9500 . ?
C11 H11 0.9500 . ?
C89 H89 0.9500 . ?
C89 C95 1.371(7) . ?
C45 H45 0.9500 . ?
C91 H91 0.9500 . ?
O3 H3 0.8400 . ?
C23 H23 0.9500 . ?
C23 C93 1.389(9) . ?
C93 H93 0.9500 . ?
C93 C97 1.347(10) . ?
C47 H47 0.9500 . ?
C47 C95 1.387(5) . ?
C95 H95 0.9500 . ?
O2 H2A 0.8400 . ?
C3 H3A 0.9500 . ?
C3 C97 1.403(9) . ?
C97 H97 0.9500 . ?
O5 H5A 0.8400 . ?

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
C20 N1 C30 122.2(3) . . ?
C20 N1 C76 117.0(2) . . ?
C30 N1 C76 120.8(2) . . ?
C8 N4 C6 117.7(3) . . ?
C8 N4 C40 123.6(3) . . ?
C40 N4 C6 118.5(2) . . ?
C57 O1 C79 103.4(3) . . ?
C1 N6 C28 122.5(2) . . ?
C1 N6 C56 118.1(2) . . ?
C28 N6 C56 119.1(2) . . ?
C4 N8 C14 123.3(3) . . ?
C4 N8 C22 118.2(3) . . ?
C14 N8 C22 118.0(2) . . ?
C24 N2 C54 117.7(3) . . ?
C38 N2 C24 122.9(3) . . ?
C38 N2 C54 118.2(3) . . ?
C36 O4 C37 103.6(3) . . ?
C10 N5 C50 118.5(2) . . ?
C10 N5 C9 124.7(2) . . ?
C9 N5 C50 116.5(2) . . ?
C36 N3 C85 102.9(3) . . ?
C57 N7 C73 103.6(3) . . ?
N6 C1 C18 118.7(3) . . ?
C16 C1 N6 120.2(3) . . ?
C16 C1 C18 121.2(3) . . ?
C66 C4 N8 123.3(3) . . ?
C66 C4 C70 118.6(3) . . ?
C70 C4 N8 118.0(3) . . ?
C72 C6 N4 118.4(3) . . ?
C94 C6 N4 118.6(3) . . ?
C94 C6 C72 122.9(3) . . ?
N4 C8 C34 119.4(3) . . ?
N4 C8 C42 119.2(3) . . ?
C34 C8 C42 121.4(3) . . ?
N5 C10 C12 119.7(3) . . ?
N5 C10 C34 119.2(3) . . ?
C12 C10 C34 121.2(3) . . ?
C10 C12 H12 120.2 . . ?
C14 C12 C10 119.7(3) . . ?
C14 C12 H12 120.2 . . ?
C12 C14 N8 121.9(3) . . ?
C12 C14 C42 121.0(3) . . ?
C42 C14 N8 117.1(3) . . ?
C1 C16 C20 118.0(3) . . ?
C1 C16 B02O 121.3(3) . . ?
C20 C16 B02O 120.7(3) . . ?
C1 C18 H18 120.4 . . ?
C24 C18 C1 119.1(3) . . ?
C24 C18 H18 120.4 . . ?
N1 C20 C16 120.6(3) . . ?
N1 C20 C32 118.9(3) . . ?
C32 C20 C16 120.5(3) . . ?
C7 C22 N8 120.5(3) . . ?
C7 C22 C33 119.2(3) . . ?
C33 C22 N8 120.4(3) . . ?
C18 C24 N2 120.1(3) . . ?
C18 C24 C32 121.2(3) . . ?
C32 C24 N2 118.7(3) . . ?
C50 C26 H26 120.3 . . ?
C50 C26 C98 119.5(3) . . ?
C98 C26 H26 120.3 . . ?
N6 C28 C84 117.2(3) . . ?
C74 C28 N6 120.9(3) . . ?
C74 C28 C84 121.9(3) . . ?
N1 C30 C92 121.9(3) . . ?
C51 C30 N1 118.0(3) . . ?
C51 C30 C92 120.2(3) . . ?
C20 C32 H32 120.1 . . ?
C24 C32 C20 119.8(3) . . ?
C24 C32 H32 120.1 . . ?
C8 C34 C10 117.5(3) . . ?
C8 C34 B030 122.6(3) . . ?
C10 C34 B030 120.0(3) . . ?
O4 C36 C65 120.6(3) . . ?
N3 C36 O4 115.9(3) . . ?
N3 C36 C65 123.3(3) . . ?
C58 C38 N2 119.0(3) . . ?
C58 C38 C82 119.3(3) . . ?
C82 C38 N2 121.7(3) . . ?
N4 C40 C46 121.6(3) . . ?
C15 C40 N4 118.6(3) . . ?
C15 C40 C46 119.8(3) . . ?
C8 C42 H42 120.4 . . ?
C14 C42 C8 119.3(3) . . ?
C14 C42 H42 120.4 . . ?
C92 C44 H44 118.1 . . ?
C75 C44 H44 118.1 . . ?
C75 C44 C92 123.7(3) . . ?
C40 C46 B030 118.2(3) . . ?
C48 C46 C40 117.2(3) . . ?
C48 C46 B030 124.6(3) . . ?
C46 C48 H48 118.9 . . ?
C27 C48 C46 122.1(3) . . ?
C27 C48 H48 118.9 . . ?
C26 C50 N5 119.4(3) . . ?
C26 C50 C52 120.9(3) . . ?
C52 C50 N5 119.7(3) . . ?
C50 C52 H52 120.2 . . ?
C55 C52 C50 119.7(3) . . ?
C55 C52 H52 120.2 . . ?
C2 C54 N2 120.0(3) . . ?
C2 C54 C87 119.6(3) . . ?
C87 C54 N2 120.3(3) . . ?
C86 C56 N6 120.6(3) . . ?
C86 C56 C59 120.2(3) . . ?
C59 C56 N6 119.2(3) . . ?
C38 C58 H58 120.0 . . ?
C80 C58 C38 120.1(3) . . ?
C80 C58 H58 120.0 . . ?
C78 C60 C80 117.4(3) . . ?
C78 C60 C57 120.9(3) . . ?
C80 C60 C57 121.7(3) . . ?
C64 C62 H62 119.2 . . ?
C67 C62 H62 119.2 . . ?
C67 C62 C64 121.6(3) . . ?
C62 C64 H64 121.3 . . ?
C76 C64 C62 117.5(3) . . ?
C76 C64 H64 121.3 . . ?
C4 C66 H66 120.0 . . ?
C71 C66 C4 120.1(3) . . ?
C71 C66 H66 120.0 . . ?
C88 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C67 C68 C88 119.8(3) . . ?
C4 C70 H70 119.6 . . ?
C53 C70 C4 120.9(3) . . ?
C53 C70 H70 119.6 . . ?
C6 C72 H72 121.2 . . ?
C6 C72 C25 117.7(3) . . ?
C25 C72 H72 121.2 . . ?
C28 C74 C29 115.0(3) . . ?
C28 C74 B02O 118.9(3) . . ?
C29 C74 B02O 126.0(3) . . ?
C64 C76 N1 118.7(3) . . ?
C88 C76 N1 119.7(3) . . ?
C88 C76 C64 121.5(3) . . ?
C60 C78 H78 118.8 . . ?
C82 C78 C60 122.5(3) . . ?
C82 C78 H78 118.8 . . ?
O5 C78 C60 128.4(5) . . ?
O5 C78 C82 109.0(4) . . ?
C58 C80 C60 121.1(3) . . ?
C58 C80 H80 119.4 . . ?
C60 C80 H80 119.4 . . ?
O6 C80 C58 116.9(3) . . ?
O6 C80 C60 122.0(3) . . ?
C38 C82 H82 120.2 . . ?
C78 C82 C38 119.6(3) . . ?
C78 C82 H82 120.2 . . ?
C28 C84 H84 120.7 . . ?
C35 C84 C28 118.6(3) . . ?
C35 C84 H84 120.7 . . ?
C56 C86 H86 119.9 . . ?
C77 C86 C56 120.2(3) . . ?
C77 C86 H86 119.9 . . ?
C68 C88 H88 120.3 . . ?
C76 C88 C68 119.5(3) . . ?
C76 C88 H88 120.3 . . ?
C29 C90 H90 120.1 . . ?
C29 C90 C35 119.9(3) . . ?
C35 C90 H90 120.1 . . ?
C30 C92 B02O 118.3(3) . . ?
C44 C92 C30 115.7(3) . . ?
C44 C92 B02O 125.9(3) . . ?
C6 C94 H94 120.6 . . ?
C6 C94 C96 118.9(3) . . ?
C96 C94 H94 120.6 . . ?
C94 C96 H96 120.1 . . ?
C63 C96 C94 119.8(3) . . ?
C63 C96 H96 120.1 . . ?
C26 C98 H98 119.8 . . ?
C26 C98 C31 120.3(4) . . ?
C31 C98 H98 119.8 . . ?
C27 C49 H49 120.0 . . ?
C15 C49 H49 120.0 . . ?
C15 C49 C27 120.0(3) . . ?
C72 C25 H25 119.8 . . ?
C63 C25 C72 120.3(3) . . ?
C63 C25 H25 119.8 . . ?
C30 C51 H51 119.0 . . ?
C5 C51 C30 121.9(3) . . ?
C5 C51 H51 119.0 . . ?
C9 C13 H13 119.8 . . ?
C81 C13 H13 119.8 . . ?
C81 C13 C9 120.4(3) . . ?
C70 C53 H53 119.3 . . ?
C70 C53 C65 121.5(3) . . ?
C65 C53 H53 119.3 . . ?
O3 C53 C70 118.2(4) . . ?
O3 C53 C65 120.2(4) . . ?
C48 C27 H27 120.1 . . ?
C49 C27 C48 119.9(3) . . ?
C49 C27 H27 120.1 . . ?
C52 C55 H55 120.1 . . ?
C52 C55 C31 119.8(3) . . ?
C31 C55 H55 120.1 . . ?
C22 C7 H7 119.6 . . ?
C22 C7 C21 120.8(4) . . ?
C21 C7 H7 119.6 . . ?
O1 C57 C60 119.5(3) . . ?
N7 C57 O1 115.9(3) . . ?
N7 C57 C60 124.5(3) . . ?
C74 C29 H29 118.3 . . ?
C90 C29 C74 123.3(3) . . ?
C90 C29 H29 118.3 . . ?
C56 C59 H59 120.1 . . ?
C61 C59 C56 119.8(3) . . ?
C61 C59 H59 120.1 . . ?
C40 C15 H15 119.6 . . ?
C49 C15 C40 120.8(3) . . ?
C49 C15 H15 119.6 . . ?
C59 C61 H61 120.5 . . ?
C69 C61 C59 119.0(3) . . ?
C69 C61 H61 120.5 . . ?
C98 C31 C55 119.8(3) . . ?
C98 C31 H31 120.1 . . ?
C55 C31 H31 120.1 . . ?
C96 C63 C25 120.5(3) . . ?
C96 C63 H63 119.8 . . ?
C25 C63 H63 119.8 . . ?
C54 C2 H2 120.0 . . ?
C54 C2 C83 120.0(4) . . ?
C83 C2 H2 120.0 . . ?
C53 C65 C36 121.6(3) . . ?
C53 C65 C71 117.5(3) . . ?
C71 C65 C36 120.8(3) . . ?
C22 C33 H33 119.7 . . ?
C39 C33 C22 120.5(4) . . ?
C39 C33 H33 119.7 . . ?
C62 C67 C68 120.1(3) . . ?
C62 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C9 C17 B030 117.6(3) . . ?
C19 C17 C9 116.4(3) . . ?
C19 C17 B030 126.0(3) . . ?
C61 C69 H69 119.4 . . ?
C61 C69 C77 121.2(3) . . ?
C77 C69 H69 119.4 . . ?
C84 C35 C90 121.1(3) . . ?
C84 C35 H35 119.4 . . ?
C90 C35 H35 119.4 . . ?
C66 C71 C65 121.5(3) . . ?
C66 C71 H71 119.2 . . ?
C65 C71 H71 119.2 . . ?
O2 C71 C66 118.5(4) . . ?
O2 C71 C65 119.1(4) . . ?
N5 C9 C13 119.1(3) . . ?
N5 C9 C17 120.7(3) . . ?
C13 C9 C17 120.1(3) . . ?
N7 C73 C41 129.5(4) . . ?
C79 C73 N7 109.5(3) . . ?
C79 C73 C41 121.0(4) . . ?
O4 C37 C23 129.0(5) . . ?
C85 C37 O4 109.2(3) . . ?
C85 C37 C23 121.8(4) . . ?
C44 C75 H75 120.4 . . ?
C5 C75 C44 119.2(3) . . ?
C5 C75 H75 120.4 . . ?
C17 C19 H19 118.3 . . ?
C45 C19 C17 123.5(4) . . ?
C45 C19 H19 118.3 . . ?
C86 C77 C69 119.7(3) . . ?
C86 C77 H77 120.2 . . ?
C69 C77 H77 120.2 . . ?
C33 C39 H39 119.5 . . ?
C33 C39 C91 121.0(4) . . ?
C91 C39 H39 119.5 . . ?
C73 C79 O1 107.6(3) . . ?
C73 C79 C47 124.0(3) . . ?
C47 C79 O1 128.4(4) . . ?
C80 O6 H6 109.5 . . ?
C51 C5 C75 119.0(3) . . ?
C51 C5 H5 120.5 . . ?
C75 C5 H5 120.5 . . ?
C13 C81 H81 119.7 . . ?
C13 C81 C45 120.7(4) . . ?
C45 C81 H81 119.7 . . ?
C73 C41 H41 122.9 . . ?
C89 C41 C73 114.2(4) . . ?
C89 C41 H41 122.9 . . ?
C2 C83 H83 119.8 . . ?
C11 C83 C2 120.4(4) . . ?
C11 C83 H83 119.8 . . ?
C16 B02O C74 115.7(3) . . ?
C16 B02O C92 114.8(3) . . ?
C74 B02O C92 129.4(3) . . ?
C7 C21 H21 120.3 . . ?
C91 C21 C7 119.3(4) . . ?
C91 C21 H21 120.3 . . ?
C37 C85 N3 108.4(4) . . ?
C37 C85 C3 123.5(4) . . ?
C3 C85 N3 128.1(5) . . ?
C87 C43 H43 119.9 . . ?
C11 C43 H43 119.9 . . ?
C11 C43 C87 120.1(4) . . ?
C54 C87 C43 120.3(4) . . ?
C54 C87 H87 119.9 . . ?
C43 C87 H87 119.9 . . ?
C83 C11 H11 120.3 . . ?
C43 C11 C83 119.4(4) . . ?
C43 C11 H11 120.3 . . ?
C41 C89 H89 117.8 . . ?
C95 C89 C41 124.4(4) . . ?
C95 C89 H89 117.8 . . ?
C19 C45 C81 118.8(4) . . ?
C19 C45 H45 120.6 . . ?
C81 C45 H45 120.6 . . ?
C39 C91 C21 119.0(4) . . ?
C39 C91 H91 120.5 . . ?
C21 C91 H91 120.5 . . ?
C53 O3 H3 109.5 . . ?
C37 C23 H23 122.7 . . ?
C93 C23 C37 114.7(6) . . ?
C93 C23 H23 122.7 . . ?
C23 C93 H93 118.4 . . ?
C97 C93 C23 123.2(5) . . ?
C97 C93 H93 118.4 . . ?
C34 B030 C46 113.9(3) . . ?
C17 B030 C34 116.7(3) . . ?
C17 B030 C46 129.4(3) . . ?
C79 C47 H47 121.8 . . ?
C79 C47 C95 116.3(4) . . ?
C95 C47 H47 121.8 . . ?
C89 C95 C47 119.9(4) . . ?
C89 C95 H95 120.0 . . ?
C47 C95 H95 120.0 . . ?
C71 O2 H2A 109.5 . . ?
C85 C3 H3A 123.0 . . ?
C85 C3 C97 113.9(6) . . ?
C97 C3 H3A 123.0 . . ?
C93 C97 C3 122.9(5) . . ?
C93 C97 H97 118.6 . . ?
C3 C97 H97 118.6 . . ?
C78 O5 H5A 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6 N7 0.84 1.97 2.676(5) 140.9 . yes
O3 H3 O4 0.84 1.85 2.537(6) 137.9 . yes
O2 H2A N3 0.84 1.85 2.587(5) 145.4 . yes
O5 H5A O1 0.84 2.01 2.688(8) 137.4 . yes

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 C20 C32 C24 -179.1(3) . . . . ?
N1 C30 C92 C44 -175.1(3) . . . . ?
N1 C30 C92 B02O 8.1(5) . . . . ?
N1 C30 C51 C5 178.5(4) . . . . ?
N1 C76 C88 C68 -173.2(3) . . . . ?
N4 C6 C72 C25 175.8(3) . . . . ?
N4 C6 C94 C96 -174.9(3) . . . . ?
N4 C8 C34 C10 -180.0(3) . . . . ?
N4 C8 C34 B030 0.8(5) . . . . ?
N4 C8 C42 C14 180.0(3) . . . . ?
N4 C40 C46 C48 -173.9(3) . . . . ?
N4 C40 C46 B030 5.1(4) . . . . ?
N4 C40 C15 C49 176.6(3) . . . . ?
O1 C79 C47 C95 -179.9(5) . . . . ?
N6 C1 C16 C20 177.8(3) . . . . ?
N6 C1 C16 B02O -0.4(5) . . . . ?
N6 C1 C18 C24 -174.8(3) . . . . ?
N6 C28 C74 C29 -174.3(3) . . . . ?
N6 C28 C74 B02O 2.6(5) . . . . ?
N6 C28 C84 C35 177.1(3) . . . . ?
N6 C56 C86 C77 177.6(3) . . . . ?
N6 C56 C59 C61 -177.1(3) . . . . ?
N8 C4 C66 C71 -176.7(3) . . . . ?
N8 C4 C70 C53 177.5(3) . . . . ?
N8 C14 C42 C8 178.2(3) . . . . ?
N8 C22 C7 C21 -178.2(3) . . . . ?
N8 C22 C33 C39 177.7(4) . . . . ?
N2 C24 C32 C20 -178.1(3) . . . . ?
N2 C38 C58 C80 -179.8(3) . . . . ?
N2 C38 C82 C78 180.0(3) . . . . ?
N2 C54 C2 C83 -178.4(4) . . . . ?
N2 C54 C87 C43 177.1(4) . . . . ?
O4 C36 C65 C53 -7.2(6) . . . . ?
O4 C36 C65 C71 177.1(3) . . . . ?
O4 C37 C85 N3 -1.2(5) . . . . ?
O4 C37 C85 C3 -178.7(5) . . . . ?
O4 C37 C23 C93 -178.0(4) . . . . ?
N5 C10 C12 C14 -177.4(3) . . . . ?
N5 C10 C34 C8 -179.7(3) . . . . ?
N5 C10 C34 B030 -0.5(4) . . . . ?
N5 C50 C52 C55 -180.0(3) . . . . ?
N3 C36 C65 C53 177.2(4) . . . . ?
N3 C36 C65 C71 1.6(6) . . . . ?
N3 C85 C3 C97 -179.3(5) . . . . ?
N7 C73 C79 O1 1.2(5) . . . . ?
N7 C73 C79 C47 -179.4(4) . . . . ?
N7 C73 C41 C89 179.0(4) . . . . ?
C1 N6 C28 C74 3.9(5) . . . . ?
C1 N6 C28 C84 -175.2(3) . . . . ?
C1 N6 C56 C86 -94.4(4) . . . . ?
C1 N6 C56 C59 83.7(4) . . . . ?
C1 C16 C20 N1 179.4(3) . . . . ?
C1 C16 C20 C32 -1.0(4) . . . . ?
C1 C16 B02O C74 6.4(5) . . . . ?
C1 C16 B02O C92 -170.5(3) . . . . ?
C1 C18 C24 N2 174.8(3) . . . . ?
C1 C18 C24 C32 -4.9(5) . . . . ?
C4 N8 C14 C12 -31.6(5) . . . . ?
C4 N8 C14 C42 150.2(3) . . . . ?
C4 N8 C22 C7 108.0(4) . . . . ?
C4 N8 C22 C33 -72.0(4) . . . . ?
C4 C66 C71 C65 -0.1(6) . . . . ?
C4 C66 C71 O2 168.8(5) . . . . ?
C4 C70 C53 C65 -1.0(5) . . . . ?
C4 C70 C53 O3 -178.3(4) . . . . ?
C6 N4 C8 C34 178.1(3) . . . . ?
C6 N4 C8 C42 1.1(4) . . . . ?
C6 N4 C40 C46 178.8(3) . . . . ?
C6 N4 C40 C15 -1.2(4) . . . . ?
C6 C72 C25 C63 -0.8(5) . . . . ?
C6 C94 C96 C63 -1.1(5) . . . . ?
C8 N4 C6 C72 -94.2(4) . . . . ?
C8 N4 C6 C94 82.1(4) . . . . ?
C8 N4 C40 C46 3.2(5) . . . . ?
C8 N4 C40 C15 -176.8(3) . . . . ?
C8 C34 B030 C46 6.7(4) . . . . ?
C8 C34 B030 C17 -171.7(3) . . . . ?
C10 N5 C50 C26 -90.6(4) . . . . ?
C10 N5 C50 C52 87.4(4) . . . . ?
C10 N5 C9 C13 -172.2(3) . . . . ?
C10 N5 C9 C17 4.6(5) . . . . ?
C10 C12 C14 N8 179.1(3) . . . . ?
C10 C12 C14 C42 -2.8(5) . . . . ?
C10 C34 B030 C46 -172.5(3) . . . . ?
C10 C34 B030 C17 9.1(4) . . . . ?
C12 C10 C34 C8 0.2(4) . . . . ?
C12 C10 C34 B030 179.5(3) . . . . ?
C12 C14 C42 C8 -0.1(5) . . . . ?
C14 N8 C4 C66 -23.7(5) . . . . ?
C14 N8 C4 C70 160.8(3) . . . . ?
C14 N8 C22 C7 -80.2(4) . . . . ?
C14 N8 C22 C33 99.8(4) . . . . ?
C16 C1 C18 C24 5.3(5) . . . . ?
C16 C20 C32 C24 1.4(5) . . . . ?
C18 C1 C16 C20 -2.3(5) . . . . ?
C18 C1 C16 B02O 179.5(3) . . . . ?
C18 C24 C32 C20 1.7(5) . . . . ?
C20 N1 C30 C92 1.6(5) . . . . ?
C20 N1 C30 C51 -176.4(3) . . . . ?
C20 N1 C76 C64 -88.9(4) . . . . ?
C20 N1 C76 C88 87.5(4) . . . . ?
C20 C16 B02O C74 -171.7(3) . . . . ?
C20 C16 B02O C92 11.3(5) . . . . ?
C22 N8 C4 C66 147.7(3) . . . . ?
C22 N8 C4 C70 -27.8(4) . . . . ?
C22 N8 C14 C12 157.0(3) . . . . ?
C22 N8 C14 C42 -21.2(4) . . . . ?
C22 C7 C21 C91 -2.5(7) . . . . ?
C22 C33 C39 C91 3.5(7) . . . . ?
C24 N2 C38 C58 159.7(3) . . . . ?
C24 N2 C38 C82 -20.1(5) . . . . ?
C24 N2 C54 C2 101.7(4) . . . . ?
C24 N2 C54 C87 -77.4(4) . . . . ?
C26 C50 C52 C55 -2.0(5) . . . . ?
C26 C98 C31 C55 -1.6(5) . . . . ?
C28 N6 C1 C16 -5.1(5) . . . . ?
C28 N6 C1 C18 174.9(3) . . . . ?
C28 N6 C56 C86 92.1(4) . . . . ?
C28 N6 C56 C59 -89.8(4) . . . . ?
C28 C74 C29 C90 -3.3(6) . . . . ?
C28 C74 B02O C16 -7.5(5) . . . . ?
C28 C74 B02O C92 169.0(3) . . . . ?
C28 C84 C35 C90 -2.6(6) . . . . ?
C30 N1 C20 C16 -4.7(4) . . . . ?
C30 N1 C20 C32 175.8(3) . . . . ?
C30 N1 C76 C64 92.1(4) . . . . ?
C30 N1 C76 C88 -91.5(4) . . . . ?
C30 C92 B02O C16 -14.0(4) . . . . ?
C30 C92 B02O C74 169.5(3) . . . . ?
C30 C51 C5 C75 -4.2(6) . . . . ?
C34 C8 C42 C14 3.1(5) . . . . ?
C34 C10 C12 C14 2.7(4) . . . . ?
C36 O4 C37 C85 1.7(4) . . . . ?
C36 O4 C37 C23 -179.1(4) . . . . ?
C36 N3 C85 C37 0.2(5) . . . . ?
C36 N3 C85 C3 177.5(5) . . . . ?
C36 C65 C71 C66 176.7(4) . . . . ?
C36 C65 C71 O2 7.8(7) . . . . ?
C38 N2 C24 C18 -34.3(5) . . . . ?
C38 N2 C24 C32 145.5(3) . . . . ?
C38 N2 C54 C2 -66.1(4) . . . . ?
C38 N2 C54 C87 114.8(4) . . . . ?
C38 C58 C80 C60 1.6(5) . . . . ?
C38 C58 C80 O6 -177.3(3) . . . . ?
C40 N4 C6 C72 89.9(4) . . . . ?
C40 N4 C6 C94 -93.7(4) . . . . ?
C40 N4 C8 C34 -6.3(5) . . . . ?
C40 N4 C8 C42 176.7(3) . . . . ?
C40 C46 C48 C27 -5.2(5) . . . . ?
C40 C46 B030 C34 -9.4(4) . . . . ?
C40 C46 B030 C17 168.8(3) . . . . ?
C42 C8 C34 C10 -3.1(4) . . . . ?
C42 C8 C34 B030 177.7(3) . . . . ?
C44 C92 B02O C16 169.6(3) . . . . ?
C44 C92 B02O C74 -6.9(6) . . . . ?
C44 C75 C5 C51 4.4(7) . . . . ?
C46 C40 C15 C49 -3.4(5) . . . . ?
C46 C48 C27 C49 1.4(6) . . . . ?
C48 C46 B030 C34 169.5(3) . . . . ?
C48 C46 B030 C17 -12.3(6) . . . . ?
C50 N5 C10 C12 -1.0(4) . . . . ?
C50 N5 C10 C34 178.9(3) . . . . ?
C50 N5 C9 C13 2.2(5) . . . . ?
C50 N5 C9 C17 179.0(3) . . . . ?
C50 C26 C98 C31 0.6(5) . . . . ?
C50 C52 C55 C31 1.0(5) . . . . ?
C52 C55 C31 C98 0.8(5) . . . . ?
C54 N2 C24 C18 158.5(3) . . . . ?
C54 N2 C24 C32 -21.7(4) . . . . ?
C54 N2 C38 C58 -33.2(4) . . . . ?
C54 N2 C38 C82 147.0(3) . . . . ?
C54 C2 C83 C11 2.6(7) . . . . ?
C56 N6 C1 C16 -178.4(3) . . . . ?
C56 N6 C1 C18 1.7(4) . . . . ?
C56 N6 C28 C74 177.1(3) . . . . ?
C56 N6 C28 C84 -2.0(4) . . . . ?
C56 C86 C77 C69 -0.3(5) . . . . ?
C56 C59 C61 C69 -0.9(5) . . . . ?
C58 C38 C82 C78 0.1(5) . . . . ?
C60 C78 C82 C38 -1.9(5) . . . . ?
C62 C64 C76 N1 174.5(3) . . . . ?
C62 C64 C76 C88 -1.8(5) . . . . ?
C64 C62 C67 C68 2.6(6) . . . . ?
C64 C76 C88 C68 3.1(5) . . . . ?
C66 C4 C70 C53 1.7(5) . . . . ?
C70 C4 C66 C71 -1.1(5) . . . . ?
C70 C53 C65 C36 -176.1(3) . . . . ?
C70 C53 C65 C71 -0.3(5) . . . . ?
C72 C6 C94 C96 1.3(5) . . . . ?
C72 C25 C63 C96 1.0(6) . . . . ?
C74 C28 C84 C35 -2.1(5) . . . . ?
C76 N1 C20 C16 176.4(3) . . . . ?
C76 N1 C20 C32 -3.2(4) . . . . ?
C76 N1 C30 C92 -179.5(3) . . . . ?
C76 N1 C30 C51 2.5(4) . . . . ?
C78 C60 C80 C58 -3.2(5) . . . . ?
C78 C60 C80 O6 175.7(3) . . . . ?
C78 C60 C57 O1 0.9(5) . . . . ?
C78 C60 C57 N7 -177.6(3) . . . . ?
C80 C60 C78 C82 3.4(5) . . . . ?
C80 C60 C78 O5 -171.5(6) . . . . ?
C80 C60 C57 O1 179.4(3) . . . . ?
C80 C60 C57 N7 0.9(5) . . . . ?
C82 C38 C58 C80 0.1(5) . . . . ?
C84 C28 C74 C29 4.8(5) . . . . ?
C84 C28 C74 B02O -178.2(3) . . . . ?
C86 C56 C59 C61 1.1(5) . . . . ?
C88 C68 C67 C62 -1.2(5) . . . . ?
C92 C30 C51 C5 0.5(6) . . . . ?
C92 C44 C75 C5 -1.0(6) . . . . ?
C94 C6 C72 C25 -0.4(5) . . . . ?
C94 C96 C63 C25 0.0(5) . . . . ?
C98 C26 C50 N5 179.2(3) . . . . ?
C98 C26 C50 C52 1.2(5) . . . . ?
C51 C30 C92 C44 2.9(5) . . . . ?
C51 C30 C92 B02O -173.9(3) . . . . ?
C13 C81 C45 C19 4.1(7) . . . . ?
C53 C65 C71 C66 0.8(6) . . . . ?
C53 C65 C71 O2 -168.0(5) . . . . ?
C27 C49 C15 C40 -0.6(5) . . . . ?
C7 C22 C33 C39 -2.3(6) . . . . ?
C7 C21 C91 C39 3.6(7) . . . . ?
C57 O1 C79 C73 -0.9(4) . . . . ?
C57 O1 C79 C47 179.7(5) . . . . ?
C57 N7 C73 C79 -0.9(4) . . . . ?
C57 N7 C73 C41 -178.9(4) . . . . ?
C57 C60 C78 C82 -178.1(3) . . . . ?
C57 C60 C78 O5 7.0(7) . . . . ?
C57 C60 C80 C58 178.3(3) . . . . ?
C57 C60 C80 O6 -2.9(5) . . . . ?
C29 C74 B02O C16 169.2(3) . . . . ?
C29 C74 B02O C92 -14.4(6) . . . . ?
C29 C90 C35 C84 4.1(7) . . . . ?
C59 C56 C86 C77 -0.5(5) . . . . ?
C59 C61 C69 C77 0.1(5) . . . . ?
C15 C40 C46 C48 6.1(5) . . . . ?
C15 C40 C46 B030 -174.9(3) . . . . ?
C15 C49 C27 C48 1.6(6) . . . . ?
C61 C69 C77 C86 0.5(5) . . . . ?
C2 C54 C87 C43 -2.0(7) . . . . ?
C2 C83 C11 C43 -4.4(8) . . . . ?
C33 C22 C7 C21 1.8(6) . . . . ?
C33 C39 C91 C21 -4.1(8) . . . . ?
C67 C62 C64 C76 -1.1(5) . . . . ?
C67 C68 C88 C76 -1.6(5) . . . . ?
C17 C19 C45 C81 -1.5(7) . . . . ?
C35 C90 C29 C74 -1.0(7) . . . . ?
C9 N5 C10 C12 173.2(3) . . . . ?
C9 N5 C10 C34 -6.8(5) . . . . ?
C9 N5 C50 C26 94.7(4) . . . . ?
C9 N5 C50 C52 -87.3(4) . . . . ?
C9 C13 C81 C45 -2.8(6) . . . . ?
C9 C17 C19 C45 -2.2(6) . . . . ?
C9 C17 B030 C34 -11.0(5) . . . . ?
C9 C17 B030 C46 170.8(3) . . . . ?
C73 N7 C57 O1 0.3(4) . . . . ?
C73 N7 C57 C60 178.9(3) . . . . ?
C73 C79 C47 C95 0.8(8) . . . . ?
C73 C41 C89 C95 -0.9(8) . . . . ?
C37 O4 C36 N3 -1.6(4) . . . . ?
C37 O4 C36 C65 -177.5(3) . . . . ?
C37 C85 C3 C97 -2.4(8) . . . . ?
C37 C23 C93 C97 -3.9(7) . . . . ?
C75 C44 C92 C30 -2.6(5) . . . . ?
C75 C44 C92 B02O 173.9(4) . . . . ?
C19 C17 C9 N5 -173.3(3) . . . . ?
C19 C17 C9 C13 3.5(5) . . . . ?
C19 C17 B030 C34 166.8(4) . . . . ?
C19 C17 B030 C46 -11.4(6) . . . . ?
C79 O1 C57 N7 0.4(4) . . . . ?
C79 O1 C57 C60 -178.2(3) . . . . ?
C79 C73 C41 C89 1.2(7) . . . . ?
C79 C47 C95 C89 -0.5(8) . . . . ?
C81 C13 C9 N5 175.8(4) . . . . ?
C81 C13 C9 C17 -1.1(6) . . . . ?
C41 C73 C79 O1 179.4(4) . . . . ?
C41 C73 C79 C47 -1.2(7) . . . . ?
C41 C89 C95 C47 0.6(9) . . . . ?
B02O C16 C20 N1 -2.4(5) . . . . ?
B02O C16 C20 C32 177.2(3) . . . . ?
B02O C74 C29 C90 179.9(4) . . . . ?
C85 N3 C36 O4 0.9(5) . . . . ?
C85 N3 C36 C65 176.7(4) . . . . ?
C85 C37 C23 C93 1.2(6) . . . . ?
C85 C3 C97 C93 -0.4(8) . . . . ?
C87 C54 C2 C83 0.6(6) . . . . ?
C87 C43 C11 C83 3.1(8) . . . . ?
C11 C43 C87 C54 0.1(8) . . . . ?
O3 C53 C65 C36 1.2(6) . . . . ?
O3 C53 C65 C71 176.9(4) . . . . ?
C23 C37 C85 N3 179.5(4) . . . . ?
C23 C37 C85 C3 2.0(7) . . . . ?
C23 C93 C97 C3 3.7(8) . . . . ?
B030 C46 C48 C27 175.9(3) . . . . ?
B030 C17 C9 N5 4.7(5) . . . . ?
B030 C17 C9 C13 -178.5(3) . . . . ?
B030 C17 C19 C45 179.9(4) . . . . ?
O5 C78 C82 C38 173.9(5) . . . . ?

_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 -0.389 -0.467 -0.378 1724.7 218.3 ?
2 0.960 0.097 0.550 0.0 0.0 ?
3 0.960 0.903 0.050 0.0 0.0 ?

_smtbx_masks_void_probe_radius   0.6
_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 1.563
_oxdiff_exptl_absorpt_empirical_full_min 0.613
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8(3)
2 0.2(3)

_exptl_crystal_preparation       Luminescent
