# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_booan
_audit_block_doi                 10.5517/ccdc.csd.cc2hy44r
_database_code_depnum_ccdc_archive 'CCDC 2321904'
loop_
_audit_author_name
_audit_author_address
BOOAn
;Guangdong University of Technology
China
;
_audit_update_record             
;
2023-12-26 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2023-11-16
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H35 B O2'
_chemical_formula_sum            'C40 H35 B O2'
_chemical_formula_weight         558.49
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2801(3)
_cell_length_b                   11.4292(4)
_cell_length_c                   24.0256(7)
_cell_angle_alpha                81.538(3)
_cell_angle_beta                 89.599(2)
_cell_angle_gamma                78.204(3)
_cell_volume                     2998.17(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11342
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6070
_cell_measurement_theta_min      3.6940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21352
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.804
_diffrn_reflns_theta_min         3.721
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  30.00   1.00    1.00    --  -40.73  38.00 -30.00   84
  2  ω    -64.00  29.00   1.00    1.00    --  -40.73  57.00-180.00   93
  3  ω      5.00  69.00   1.00    1.00    --   40.73 -99.00-120.00   64
  4  ω     47.00  87.00   1.00    1.00    --   40.73-125.00   0.00   40
  5  ω     40.00  66.00   1.00    1.50    --  107.58-125.00  30.00   26
  6  ω     95.00 121.00   1.00    1.50    --  107.58 -77.00  90.00   26
  7  ω     96.00 121.00   1.00    1.50    --  107.58-125.00  30.00   25
  8  ω     58.00 104.00   1.00    1.50    --  107.58 -94.00-120.00   46
  9  ω     70.00 114.00   1.00    1.50    --  107.58-125.00-150.00   44
 10  ω     34.00 106.00   1.00    1.50    --  107.58 -77.00 -60.00   72
 11  ω     31.00 140.00   1.00    1.50    --  107.58 -77.00  30.00  109
 12  ω     85.00 173.00   1.00    1.50    --  107.58  30.00 150.00   88
 13  ω     97.00 159.00   1.00    1.50    --  107.58 125.00  30.00   62
 14  ω     78.00 172.00   1.00    1.50    --  107.58  61.00  90.00   94
 15  ω     79.00 121.00   1.00    1.50    --  107.58  77.00   0.00   42
 16  ω     99.00 173.00   1.00    1.50    --  107.58  45.00-150.00   74
 17  ω     42.00 133.00   1.00    1.50    --  107.58 -45.00 120.00   91
 18  ω   -112.00 -17.00   1.00    1.00    --  -40.73 -57.00  30.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0708328000
_diffrn_orient_matrix_UB_12      0.1318057000
_diffrn_orient_matrix_UB_13      -0.0117529000
_diffrn_orient_matrix_UB_21      0.0865309000
_diffrn_orient_matrix_UB_22      0.0272292000
_diffrn_orient_matrix_UB_23      -0.0478299000
_diffrn_orient_matrix_UB_31      -0.0834985000
_diffrn_orient_matrix_UB_32      -0.0357323000
_diffrn_orient_matrix_UB_33      -0.0421799000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10066
_reflns_number_total             11769
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         11769
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²+0.7001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1422
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C13(H13), C14(H14), C16(H16), C23(H23), C26(H26),
 C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C38(H38),
  C39(H39), C00K(H00K), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48),
 C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C60(H60), C63(H63), C64(H64),
  C71(H71), C73(H73), C74(H74)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C023(H02A,H02B,H02C), C66(H66A,H66B,
 H66C), C68(H68A,H68B,H68C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C)
;
_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
O1 O 0.53565(9) 0.46334(9) 0.63160(5) 0.0228(2) Uani 1 1 d . . . . .
O2 O 0.93534(9) 0.48689(9) 0.69186(4) 0.0205(2) Uani 1 1 d . . . . .
C1 C 0.48745(14) 0.16875(13) 0.74772(7) 0.0239(3) Uani 1 1 d . . . . .
C2 C 0.59156(14) 0.21486(13) 0.75073(7) 0.0229(3) Uani 1 1 d . . . . .
H2 H 0.650015 0.176683 0.779492 0.028 Uiso 1 1 calc R U . . .
C4 C 0.52650(13) 0.36756(12) 0.67254(6) 0.0203(3) Uani 1 1 d . . . . .
C5 C 0.41920(14) 0.32666(14) 0.66880(7) 0.0265(3) Uani 1 1 d . . . . .
H5 H 0.359240 0.365887 0.640876 0.032 Uiso 1 1 calc R U . . .
C6 C 0.40096(14) 0.22813(14) 0.70628(7) 0.0271(3) Uani 1 1 d . . . . .
H6 H 0.327718 0.200196 0.703728 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5861(2) -0.03923(18) 0.79261(12) 0.0608(7) Uani 1 1 d . . . . .
H7A H 0.611125 -0.053177 0.754587 0.091 Uiso 1 1 calc R U . . .
H7B H 0.570748 -0.114308 0.814007 0.091 Uiso 1 1 calc R U . . .
H7C H 0.650595 -0.013000 0.811578 0.091 Uiso 1 1 calc R U . . .
C8 C 0.47151(15) 0.05790(14) 0.78900(7) 0.0286(3) Uani 1 1 d . . . . .
C9 C 0.3682(2) 0.00244(19) 0.76930(9) 0.0501(6) Uani 1 1 d . . . . .
H9A H 0.291348 0.061150 0.768513 0.075 Uiso 1 1 calc R U . . .
H9B H 0.362851 -0.070640 0.795410 0.075 Uiso 1 1 calc R U . . .
H9C H 0.384718 -0.018415 0.731484 0.075 Uiso 1 1 calc R U . . .
C10 C 0.44178(18) 0.09556(17) 0.84654(7) 0.0367(4) Uani 1 1 d . . . . .
H10A H 0.508322 0.128302 0.859924 0.055 Uiso 1 1 calc R U . . .
H10B H 0.430935 0.025103 0.873170 0.055 Uiso 1 1 calc R U . . .
H10C H 0.366965 0.157518 0.843557 0.055 Uiso 1 1 calc R U . . .
C11 C 0.84770(13) 0.33341(12) 0.75145(6) 0.0195(3) Uani 1 1 d . . . . .
C12 C 0.94185(13) 0.39452(12) 0.73655(6) 0.0185(3) Uani 1 1 d . . . . .
C13 C 1.05257(14) 0.36454(13) 0.76557(6) 0.0227(3) Uani 1 1 d . . . . .
H13 H 1.115156 0.406679 0.754193 0.027 Uiso 1 1 calc R U . . .
C14 C 1.07110(14) 0.27320(14) 0.81102(6) 0.0238(3) Uani 1 1 d . . . . .
H14 H 1.147410 0.252297 0.830342 0.029 Uiso 1 1 calc R U . . .
C15 C 0.97970(14) 0.21031(13) 0.82941(6) 0.0220(3) Uani 1 1 d . . . . .
C16 C 0.87178(14) 0.24243(13) 0.79933(6) 0.0215(3) Uani 1 1 d . . . . .
H16 H 0.809101 0.200940 0.811397 0.026 Uiso 1 1 calc R U . . .
C17 C 1.11084(17) 0.01059(16) 0.86904(8) 0.0383(4) Uani 1 1 d . . . . .
H17A H 1.093784 -0.020982 0.834833 0.057 Uiso 1 1 calc R U . . .
H17B H 1.123486 -0.055056 0.900975 0.057 Uiso 1 1 calc R U . . .
H17C H 1.183925 0.044537 0.863992 0.057 Uiso 1 1 calc R U . . .
C18 C 1.00323(15) 0.10973(14) 0.88049(7) 0.0276(3) Uani 1 1 d . . . . .
C19 C 1.0344(2) 0.16072(19) 0.93248(8) 0.0503(6) Uani 1 1 d . . . . .
H19A H 1.107392 0.194315 0.925678 0.076 Uiso 1 1 calc R U . . .
H19B H 1.049085 0.096033 0.964816 0.076 Uiso 1 1 calc R U . . .
H19C H 0.966837 0.224569 0.940329 0.076 Uiso 1 1 calc R U . . .
C20 C 0.89373(18) 0.05050(18) 0.89254(8) 0.0414(5) Uani 1 1 d . . . . .
H20A H 0.823243 0.111830 0.899825 0.062 Uiso 1 1 calc R U . . .
H20B H 0.911752 -0.012196 0.925589 0.062 Uiso 1 1 calc R U . . .
H20C H 0.876133 0.013965 0.859919 0.062 Uiso 1 1 calc R U . . .
C21 C 0.73462(13) 0.46851(12) 0.66568(6) 0.0174(3) Uani 1 1 d . . . . .
C22 C 0.83434(13) 0.52504(12) 0.65765(6) 0.0176(3) Uani 1 1 d . . . . .
C23 C 0.83560(13) 0.62183(13) 0.61538(6) 0.0196(3) Uani 1 1 d . . . . .
H23 H 0.904208 0.658378 0.610998 0.023 Uiso 1 1 calc R U . . .
C24 C 0.73431(13) 0.66448(12) 0.57945(6) 0.0185(3) Uani 1 1 d . . . . .
C25 C 0.63653(12) 0.51323(12) 0.62781(6) 0.0177(3) Uani 1 1 d . . . . .
C26 C 0.63424(13) 0.60964(12) 0.58542(6) 0.0190(3) Uani 1 1 d . . . . .
H26 H 0.565657 0.638127 0.560747 0.023 Uiso 1 1 calc R U . . .
C27 C 0.73081(12) 0.77157(12) 0.53500(6) 0.0176(3) Uani 1 1 d . . . . .
C28 C 0.67250(12) 0.88665(12) 0.54599(6) 0.0174(3) Uani 1 1 d . . . . .
C29 C 0.61562(13) 0.90615(13) 0.59829(6) 0.0210(3) Uani 1 1 d . . . . .
H29 H 0.616347 0.839322 0.627031 0.025 Uiso 1 1 calc R U . . .
C30 C 0.56064(14) 1.01891(15) 0.60735(7) 0.0256(3) Uani 1 1 d . . . . .
H30 H 0.522845 1.029700 0.642218 0.031 Uiso 1 1 calc R U . . .
C31 C 0.55889(14) 1.12097(14) 0.56541(7) 0.0273(3) Uani 1 1 d . . . . .
H31 H 0.520653 1.199335 0.572446 0.033 Uiso 1 1 calc R U . . .
C32 C 0.61174(13) 1.10642(13) 0.51541(7) 0.0239(3) Uani 1 1 d . . . . .
H32 H 0.609960 1.175135 0.487620 0.029 Uiso 1 1 calc R U . . .
C33 C 0.67013(12) 0.98972(12) 0.50366(6) 0.0188(3) Uani 1 1 d . . . . .
C34 C 0.72465(13) 0.97425(13) 0.45231(6) 0.0203(3) Uani 1 1 d . . . . .
H34 H 0.723588 1.042935 0.424585 0.024 Uiso 1 1 calc R U . . .
C35 C 0.78062(13) 0.86048(13) 0.44071(6) 0.0194(3) Uani 1 1 d . . . . .
C36 C 0.83631(14) 0.84382(15) 0.38801(6) 0.0254(3) Uani 1 1 d . . . . .
H36 H 0.835225 0.911988 0.359974 0.030 Uiso 1 1 calc R U . . .
C37 C 0.89053(15) 0.73255(16) 0.37742(7) 0.0296(4) Uani 1 1 d . . . . .
H37 H 0.926952 0.723518 0.342113 0.036 Uiso 1 1 calc R U . . .
C38 C 0.89349(15) 0.62917(15) 0.41860(7) 0.0292(3) Uani 1 1 d . . . . .
H38 H 0.930881 0.551381 0.410512 0.035 Uiso 1 1 calc R U . . .
C39 C 0.84302(14) 0.64104(14) 0.46959(7) 0.0238(3) Uani 1 1 d . . . . .
H39 H 0.846843 0.571233 0.496951 0.029 Uiso 1 1 calc R U . . .
C40 C 0.78435(12) 0.75647(13) 0.48280(6) 0.0184(3) Uani 1 1 d . . . . .
C69 C 0.61624(13) 0.31432(12) 0.71404(6) 0.0197(3) Uani 1 1 d . . . . .
B1 B 0.73256(15) 0.36686(14) 0.71352(7) 0.0190(3) Uani 1 1 d . . . . .
O3 O 0.29293(9) 0.49641(10) 0.81568(4) 0.0230(2) Uani 1 1 d . . . . .
O4 O 0.57891(9) 0.70630(9) 0.71713(4) 0.0195(2) Uani 1 1 d . . . . .
C00K C 0.74429(13) 0.58503(13) 0.85176(6) 0.0186(3) Uani 1 1 d . . . . .
H00K H 0.737192 0.537410 0.887046 0.022 Uiso 1 1 calc R U . . .
C023 C 0.87342(17) 0.69766(17) 0.93706(8) 0.0358(4) Uani 1 1 d . . . . .
H02A H 0.842826 0.781855 0.920209 0.054 Uiso 1 1 calc R U . . .
H02B H 0.931687 0.694900 0.967530 0.054 Uiso 1 1 calc R U . . .
H02C H 0.805763 0.662016 0.952191 0.054 Uiso 1 1 calc R U . . .
C41 C 0.17233(12) 0.76278(12) 0.64053(6) 0.0180(3) Uani 1 1 d . . . . .
C42 C 0.07550(13) 0.85367(12) 0.65322(6) 0.0187(3) Uani 1 1 d . . . . .
C43 C 0.06343(14) 0.89513(14) 0.70682(7) 0.0248(3) Uani 1 1 d . . . . .
H43 H 0.122420 0.860144 0.735777 0.030 Uiso 1 1 calc R U . . .
C44 C -0.03105(16) 0.98369(15) 0.71689(7) 0.0299(3) Uani 1 1 d . . . . .
H44 H -0.036734 1.010154 0.752677 0.036 Uiso 1 1 calc R U . . .
C45 C -0.12137(15) 1.03727(15) 0.67475(7) 0.0298(4) Uani 1 1 d . . . . .
H45 H -0.187929 1.097640 0.682795 0.036 Uiso 1 1 calc R U . . .
C46 C -0.11289(13) 1.00247(14) 0.62301(7) 0.0245(3) Uani 1 1 d . . . . .
H46 H -0.173424 1.039450 0.594998 0.029 Uiso 1 1 calc R U . . .
C47 C -0.01422(13) 0.91098(12) 0.60998(6) 0.0193(3) Uani 1 1 d . . . . .
C48 C -0.00260(13) 0.87780(13) 0.55634(6) 0.0202(3) Uani 1 1 d . . . . .
H48 H -0.061872 0.916305 0.527985 0.024 Uiso 1 1 calc R U . . .
C49 C 0.09404(13) 0.78937(12) 0.54333(6) 0.0183(3) Uani 1 1 d . . . . .
C50 C 0.18266(12) 0.72945(12) 0.58635(6) 0.0177(3) Uani 1 1 d . . . . .
C51 C 0.27914(13) 0.63779(13) 0.57190(6) 0.0210(3) Uani 1 1 d . . . . .
H51 H 0.337835 0.595702 0.599880 0.025 Uiso 1 1 calc R U . . .
C52 C 0.28843(14) 0.60965(14) 0.51862(7) 0.0253(3) Uani 1 1 d . . . . .
H52 H 0.353844 0.548821 0.509903 0.030 Uiso 1 1 calc R U . . .
C53 C 0.20131(15) 0.67030(15) 0.47589(7) 0.0263(3) Uani 1 1 d . . . . .
H53 H 0.209142 0.650485 0.438819 0.032 Uiso 1 1 calc R U . . .
C54 C 0.10713(14) 0.75641(14) 0.48820(6) 0.0237(3) Uani 1 1 d . . . . .
H54 H 0.048710 0.795597 0.459592 0.028 Uiso 1 1 calc R U . . .
C55 C 0.26653(13) 0.70375(12) 0.68491(6) 0.0184(3) Uani 1 1 d . . . . .
C56 C 0.23811(13) 0.62426(13) 0.73021(6) 0.0204(3) Uani 1 1 d . . . . .
H56 H 0.159738 0.605676 0.732718 0.025 Uiso 1 1 calc R U . . .
C57 C 0.32605(13) 0.57251(13) 0.77167(6) 0.0190(3) Uani 1 1 d . . . . .
C58 C 0.44273(12) 0.59764(12) 0.76974(6) 0.0169(3) Uani 1 1 d . . . . .
C59 C 0.46728(12) 0.67701(12) 0.72315(6) 0.0175(3) Uani 1 1 d . . . . .
C60 C 0.38216(13) 0.72976(13) 0.68072(6) 0.0194(3) Uani 1 1 d . . . . .
H60 H 0.402149 0.782627 0.649377 0.023 Uiso 1 1 calc R U . . .
C61 C 0.65146(13) 0.59869(12) 0.81082(6) 0.0178(3) Uani 1 1 d . . . . .
C62 C 0.66523(12) 0.67212(12) 0.75995(6) 0.0171(3) Uani 1 1 d . . . . .
C63 C 0.76840(13) 0.72050(13) 0.74906(6) 0.0203(3) Uani 1 1 d . . . . .
H63 H 0.777733 0.765392 0.713333 0.024 Uiso 1 1 calc R U . . .
C64 C 0.85659(13) 0.70267(13) 0.79051(6) 0.0214(3) Uani 1 1 d . . . . .
H64 H 0.926767 0.735727 0.782928 0.026 Uiso 1 1 calc R U . . .
C65 C 0.84535(13) 0.63684(12) 0.84368(6) 0.0187(3) Uani 1 1 d . . . . .
C66 C 1.04799(16) 0.6755(2) 0.87266(8) 0.0404(5) Uani 1 1 d . . . . .
H66A H 1.087545 0.631200 0.843324 0.061 Uiso 1 1 calc R U . . .
H66B H 1.104528 0.665227 0.904639 0.061 Uiso 1 1 calc R U . . .
H66C H 1.023721 0.761525 0.857526 0.061 Uiso 1 1 calc R U . . .
C67 C 0.93581(13) 0.62626(14) 0.89220(6) 0.0227(3) Uani 1 1 d . . . . .
C68 C 0.97719(15) 0.49365(15) 0.91816(7) 0.0315(4) Uani 1 1 d . . . . .
H68A H 0.907940 0.463198 0.935009 0.047 Uiso 1 1 calc R U . . .
H68B H 1.039652 0.486838 0.947285 0.047 Uiso 1 1 calc R U . . .
H68C H 1.010494 0.445964 0.888832 0.047 Uiso 1 1 calc R U . . .
C70 C 0.49104(13) 0.45884(13) 0.86445(6) 0.0188(3) Uani 1 1 d . . . . .
C71 C 0.55777(13) 0.39465(13) 0.91306(6) 0.0206(3) Uani 1 1 d . . . . .
H71 H 0.639871 0.401175 0.916751 0.025 Uiso 1 1 calc R U . . .
C72 C 0.51110(14) 0.32322(13) 0.95540(6) 0.0212(3) Uani 1 1 d . . . . .
C73 C 0.38970(14) 0.31386(13) 0.94887(6) 0.0228(3) Uani 1 1 d . . . . .
H73 H 0.354532 0.265717 0.977330 0.027 Uiso 1 1 calc R U . . .
C74 C 0.32070(13) 0.37295(14) 0.90213(6) 0.0223(3) Uani 1 1 d . . . . .
H74 H 0.238903 0.365401 0.898453 0.027 Uiso 1 1 calc R U . . .
C75 C 0.37164(13) 0.44382(13) 0.86032(6) 0.0196(3) Uani 1 1 d . . . . .
C76 C 0.5124(2) 0.2683(2) 1.06078(8) 0.0477(5) Uani 1 1 d . . . . .
H76A H 0.482924 0.354415 1.062628 0.072 Uiso 1 1 calc R U . . .
H76B H 0.564229 0.231118 1.093900 0.072 Uiso 1 1 calc R U . . .
H76C H 0.443396 0.228567 1.059993 0.072 Uiso 1 1 calc R U . . .
C77 C 0.58542(15) 0.25389(14) 1.00746(7) 0.0266(3) Uani 1 1 d . . . . .
C78 C 0.7028(2) 0.2976(2) 1.01393(10) 0.0686(9) Uani 1 1 d . . . . .
H78A H 0.753117 0.283874 0.981153 0.103 Uiso 1 1 calc R U . . .
H78B H 0.746737 0.252952 1.048133 0.103 Uiso 1 1 calc R U . . .
H78C H 0.684038 0.384153 1.016646 0.103 Uiso 1 1 calc R U . . .
C79 C 0.61594(18) 0.11951(16) 1.00165(8) 0.0395(4) Uani 1 1 d . . . . .
H79A H 0.540810 0.089830 0.999266 0.059 Uiso 1 1 calc R U . . .
H79B H 0.664375 0.074120 1.034501 0.059 Uiso 1 1 calc R U . . .
H79C H 0.662162 0.108548 0.967444 0.059 Uiso 1 1 calc R U . . .
B2 B 0.53492(14) 0.54686(14) 0.81743(7) 0.0181(3) Uani 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 C4 1.3800(17) . ?
O1 C25 1.3700(17) . ?
O2 C12 1.3815(16) . ?
O2 C22 1.3668(16) . ?
C1 C2 1.388(2) . ?
C1 C6 1.396(2) . ?
C1 C8 1.530(2) . ?
C2 H2 0.9500 . ?
C2 C69 1.406(2) . ?
C4 C5 1.392(2) . ?
C4 C69 1.405(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(2) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C8 1.516(3) . ?
C8 C9 1.543(2) . ?
C8 C10 1.523(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.403(2) . ?
C11 C16 1.4195(19) . ?
C11 B1 1.541(2) . ?
C12 C13 1.389(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.406(2) . ?
C15 C16 1.375(2) . ?
C15 C18 1.5371(19) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.536(2) . ?
C18 C19 1.526(2) . ?
C18 C20 1.532(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.4062(19) . ?
C21 C25 1.3998(19) . ?
C21 B1 1.513(2) . ?
C22 C23 1.3896(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.3966(19) . ?
C24 C26 1.396(2) . ?
C24 C27 1.4953(18) . ?
C25 C26 1.3822(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.406(2) . ?
C27 C40 1.406(2) . ?
C28 C29 1.433(2) . ?
C28 C33 1.4344(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.359(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.422(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.354(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.429(2) . ?
C33 C34 1.393(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(2) . ?
C35 C36 1.430(2) . ?
C35 C40 1.4366(19) . ?
C36 H36 0.9500 . ?
C36 C37 1.353(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.420(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.361(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.429(2) . ?
C69 B1 1.550(2) . ?
O3 C57 1.3679(17) . ?
O3 C75 1.3802(16) . ?
O4 C59 1.3690(17) . ?
O4 C62 1.3782(16) . ?
C00K H00K 0.9500 . ?
C00K C61 1.4109(19) . ?
C00K C65 1.388(2) . ?
C023 H02A 0.9800 . ?
C023 H02B 0.9800 . ?
C023 H02C 0.9800 . ?
C023 C67 1.528(2) . ?
C41 C42 1.411(2) . ?
C41 C50 1.407(2) . ?
C41 C55 1.4941(18) . ?
C42 C43 1.432(2) . ?
C42 C47 1.4407(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.359(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.420(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.357(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.430(2) . ?
C47 C48 1.394(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.395(2) . ?
C49 C50 1.4362(18) . ?
C49 C54 1.428(2) . ?
C50 C51 1.428(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.363(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.423(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.356(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(2) . ?
C55 C60 1.396(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.3881(19) . ?
C57 C58 1.4023(19) . ?
C58 C59 1.3972(19) . ?
C58 B2 1.518(2) . ?
C59 C60 1.3859(19) . ?
C60 H60 0.9500 . ?
C61 C62 1.4039(19) . ?
C61 B2 1.547(2) . ?
C62 C63 1.3945(19) . ?
C63 H63 0.9500 . ?
C63 C64 1.376(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.403(2) . ?
C65 C67 1.5294(19) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C67 1.531(2) . ?
C67 C68 1.530(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C70 C71 1.4151(19) . ?
C70 C75 1.398(2) . ?
C70 B2 1.547(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.379(2) . ?
C72 C73 1.407(2) . ?
C72 C77 1.5319(19) . ?
C73 H73 0.9500 . ?
C73 C74 1.377(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.392(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C77 1.529(3) . ?
C77 C78 1.524(2) . ?
C77 C79 1.531(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 O1 C4 121.68(11) . . ?
C22 O2 C12 121.49(11) . . ?
C2 C1 C6 117.05(14) . . ?
C2 C1 C8 119.90(14) . . ?
C6 C1 C8 123.05(14) . . ?
C1 C2 H2 117.8 . . ?
C1 C2 C69 124.34(14) . . ?
C69 C2 H2 117.8 . . ?
O1 C4 C5 113.55(13) . . ?
O1 C4 C69 124.09(12) . . ?
C5 C4 C69 122.36(13) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.16(14) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.66(14) . . ?
C5 C6 H6 119.2 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
C1 C8 C9 111.27(14) . . ?
C7 C8 C1 110.09(14) . . ?
C7 C8 C9 106.98(17) . . ?
C7 C8 C10 110.53(18) . . ?
C10 C8 C1 108.98(13) . . ?
C10 C8 C9 108.98(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 115.45(13) . . ?
C12 C11 B1 117.73(12) . . ?
C16 C11 B1 126.77(13) . . ?
O2 C12 C11 124.18(12) . . ?
O2 C12 C13 113.80(12) . . ?
C13 C12 C11 122.01(13) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.61(14) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.57(14) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C18 120.14(13) . . ?
C16 C15 C14 116.91(13) . . ?
C16 C15 C18 122.95(14) . . ?
C11 C16 H16 117.8 . . ?
C15 C16 C11 124.41(14) . . ?
C15 C16 H16 117.8 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C17 C18 C15 109.60(14) . . ?
C19 C18 C15 110.07(13) . . ?
C19 C18 C17 108.31(15) . . ?
C19 C18 C20 109.32(16) . . ?
C20 C18 C15 111.89(13) . . ?
C20 C18 C17 107.56(14) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 B1 121.68(13) . . ?
C25 C21 C22 116.36(12) . . ?
C25 C21 B1 121.94(13) . . ?
O2 C22 C21 120.90(12) . . ?
O2 C22 C23 116.70(12) . . ?
C23 C22 C21 122.40(12) . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.88(13) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 C27 120.20(12) . . ?
C26 C24 C23 120.52(13) . . ?
C26 C24 C27 119.26(12) . . ?
O1 C25 C21 120.89(12) . . ?
O1 C25 C26 116.22(12) . . ?
C26 C25 C21 122.88(13) . . ?
C24 C26 H26 120.5 . . ?
C25 C26 C24 118.93(12) . . ?
C25 C26 H26 120.5 . . ?
C28 C27 C24 119.15(13) . . ?
C40 C27 C24 120.07(13) . . ?
C40 C27 C28 120.78(13) . . ?
C27 C28 C29 122.72(13) . . ?
C27 C28 C33 119.28(13) . . ?
C29 C28 C33 118.00(13) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 120.92(14) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.94(15) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.98(14) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.28(14) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C28 118.88(14) . . ?
C34 C33 C28 119.61(13) . . ?
C34 C33 C32 121.51(13) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.49(13) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 121.81(13) . . ?
C34 C35 C40 119.54(14) . . ?
C36 C35 C40 118.65(14) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.08(15) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.60(15) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.29(15) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.29(14) . . ?
C40 C39 H39 119.4 . . ?
C27 C40 C35 119.29(13) . . ?
C27 C40 C39 122.62(13) . . ?
C39 C40 C35 118.09(14) . . ?
C2 C69 B1 126.94(13) . . ?
C4 C69 C2 115.39(13) . . ?
C4 C69 B1 117.63(13) . . ?
C11 B1 C69 132.37(13) . . ?
C21 B1 C11 113.91(13) . . ?
C21 B1 C69 113.70(13) . . ?
C57 O3 C75 121.48(11) . . ?
C59 O4 C62 121.28(11) . . ?
C61 C00K H00K 118.0 . . ?
C65 C00K H00K 118.0 . . ?
C65 C00K C61 124.08(13) . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
C67 C023 H02A 109.5 . . ?
C67 C023 H02B 109.5 . . ?
C67 C023 H02C 109.5 . . ?
C42 C41 C55 119.35(13) . . ?
C50 C41 C42 120.80(13) . . ?
C50 C41 C55 119.83(13) . . ?
C41 C42 C43 123.21(13) . . ?
C41 C42 C47 118.97(13) . . ?
C43 C42 C47 117.79(13) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.04(14) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 120.99(15) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.17(15) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.02(14) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C42 118.94(14) . . ?
C48 C47 C42 119.72(13) . . ?
C48 C47 C46 121.33(13) . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.51(13) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 C50 119.40(13) . . ?
C48 C49 C54 121.65(13) . . ?
C54 C49 C50 118.95(13) . . ?
C41 C50 C49 119.58(13) . . ?
C41 C50 C51 122.46(13) . . ?
C51 C50 C49 117.96(13) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.10(13) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.80(15) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.87(15) . . ?
C54 C53 H53 120.1 . . ?
C49 C54 H54 119.3 . . ?
C53 C54 C49 121.30(14) . . ?
C53 C54 H54 119.3 . . ?
C56 C55 C41 119.85(12) . . ?
C56 C55 C60 120.60(12) . . ?
C60 C55 C41 119.55(12) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 C55 118.97(13) . . ?
C57 C56 H56 120.5 . . ?
O3 C57 C56 116.63(12) . . ?
O3 C57 C58 120.93(12) . . ?
C56 C57 C58 122.43(13) . . ?
C57 C58 B2 121.62(13) . . ?
C59 C58 C57 116.47(12) . . ?
C59 C58 B2 121.82(12) . . ?
O4 C59 C58 120.90(12) . . ?
O4 C59 C60 116.32(12) . . ?
C60 C59 C58 122.78(13) . . ?
C55 C60 H60 120.6 . . ?
C59 C60 C55 118.75(13) . . ?
C59 C60 H60 120.6 . . ?
C00K C61 B2 126.89(13) . . ?
C62 C61 C00K 115.54(12) . . ?
C62 C61 B2 117.49(12) . . ?
O4 C62 C61 124.26(12) . . ?
O4 C62 C63 113.64(12) . . ?
C63 C62 C61 122.08(12) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 C62 119.46(13) . . ?
C64 C63 H63 120.3 . . ?
C63 C64 H64 119.2 . . ?
C63 C64 C65 121.58(13) . . ?
C65 C64 H64 119.2 . . ?
C00K C65 C64 117.04(13) . . ?
C00K C65 C67 120.38(13) . . ?
C64 C65 C67 122.51(13) . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
C023 C67 C65 108.71(13) . . ?
C023 C67 C66 109.02(14) . . ?
C023 C67 C68 109.02(14) . . ?
C65 C67 C66 111.92(13) . . ?
C65 C67 C68 109.90(12) . . ?
C68 C67 C66 108.23(14) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C71 C70 B2 126.78(13) . . ?
C75 C70 C71 115.72(13) . . ?
C75 C70 B2 117.45(12) . . ?
C70 C71 H71 117.9 . . ?
C72 C71 C70 124.12(13) . . ?
C72 C71 H71 117.9 . . ?
C71 C72 C73 117.04(13) . . ?
C71 C72 C77 123.17(13) . . ?
C73 C72 C77 119.78(13) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 C72 121.47(14) . . ?
C74 C73 H73 119.3 . . ?
C73 C74 H74 120.2 . . ?
C73 C74 C75 119.55(13) . . ?
C75 C74 H74 120.2 . . ?
O3 C75 C70 124.54(13) . . ?
O3 C75 C74 113.39(12) . . ?
C74 C75 C70 122.07(13) . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
C76 C77 C72 110.62(14) . . ?
C76 C77 C79 108.28(15) . . ?
C78 C77 C72 111.76(13) . . ?
C78 C77 C76 108.50(18) . . ?
C78 C77 C79 109.02(17) . . ?
C79 C77 C72 108.59(13) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C58 B2 C61 113.43(12) . . ?
C58 B2 C70 113.76(12) . . ?
C61 B2 C70 132.71(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 C4 C5 C6 177.73(14) . . . . ?
O1 C4 C69 C2 -177.83(14) . . . . ?
O1 C4 C69 B1 0.0(2) . . . . ?
O1 C25 C26 C24 179.91(13) . . . . ?
O2 C12 C13 C14 -179.70(13) . . . . ?
O2 C22 C23 C24 -179.76(13) . . . . ?
C1 C2 C69 C4 0.3(2) . . . . ?
C1 C2 C69 B1 -177.26(15) . . . . ?
C2 C1 C6 C5 1.7(2) . . . . ?
C2 C1 C8 C7 -47.0(2) . . . . ?
C2 C1 C8 C9 -165.41(16) . . . . ?
C2 C1 C8 C10 74.39(19) . . . . ?
C2 C69 B1 C11 -2.7(3) . . . . ?
C2 C69 B1 C21 175.52(14) . . . . ?
C4 O1 C25 C21 -0.1(2) . . . . ?
C4 O1 C25 C26 -179.26(13) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C4 C69 B1 C11 179.78(15) . . . . ?
C4 C69 B1 C21 -2.0(2) . . . . ?
C5 C4 C69 C2 1.5(2) . . . . ?
C5 C4 C69 B1 179.30(14) . . . . ?
C6 C1 C2 C69 -1.8(2) . . . . ?
C6 C1 C8 C7 133.31(19) . . . . ?
C6 C1 C8 C9 14.9(2) . . . . ?
C6 C1 C8 C10 -105.31(18) . . . . ?
C8 C1 C2 C69 178.44(15) . . . . ?
C8 C1 C6 C5 -178.62(16) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C12 O2 C22 C21 -2.2(2) . . . . ?
C12 O2 C22 C23 177.45(13) . . . . ?
C12 C11 C16 C15 -2.0(2) . . . . ?
C12 C11 B1 C21 -3.01(19) . . . . ?
C12 C11 B1 C69 175.23(15) . . . . ?
C12 C13 C14 C15 -0.9(2) . . . . ?
C13 C14 C15 C16 1.2(2) . . . . ?
C13 C14 C15 C18 -179.51(15) . . . . ?
C14 C15 C16 C11 0.3(2) . . . . ?
C14 C15 C18 C17 -59.20(19) . . . . ?
C14 C15 C18 C19 59.8(2) . . . . ?
C14 C15 C18 C20 -178.43(15) . . . . ?
C16 C11 C12 O2 -179.06(13) . . . . ?
C16 C11 C12 C13 2.3(2) . . . . ?
C16 C11 B1 C21 179.92(14) . . . . ?
C16 C11 B1 C69 -1.8(3) . . . . ?
C16 C15 C18 C17 120.00(17) . . . . ?
C16 C15 C18 C19 -120.98(18) . . . . ?
C16 C15 C18 C20 0.8(2) . . . . ?
C18 C15 C16 C11 -178.93(14) . . . . ?
C21 C22 C23 C24 -0.1(2) . . . . ?
C21 C25 C26 C24 0.7(2) . . . . ?
C22 O2 C12 C11 -0.9(2) . . . . ?
C22 O2 C12 C13 177.81(13) . . . . ?
C22 C21 C25 O1 179.16(12) . . . . ?
C22 C21 C25 C26 -1.7(2) . . . . ?
C22 C21 B1 C11 0.2(2) . . . . ?
C22 C21 B1 C69 -178.33(13) . . . . ?
C22 C23 C24 C26 -0.9(2) . . . . ?
C22 C23 C24 C27 177.57(13) . . . . ?
C23 C24 C26 C25 0.6(2) . . . . ?
C23 C24 C27 C28 -96.37(17) . . . . ?
C23 C24 C27 C40 84.23(17) . . . . ?
C24 C27 C28 C29 -0.1(2) . . . . ?
C24 C27 C28 C33 179.33(12) . . . . ?
C24 C27 C40 C35 -179.69(12) . . . . ?
C24 C27 C40 C39 0.3(2) . . . . ?
C25 O1 C4 C5 -178.18(13) . . . . ?
C25 O1 C4 C69 1.2(2) . . . . ?
C25 C21 C22 O2 -179.01(12) . . . . ?
C25 C21 C22 C23 1.4(2) . . . . ?
C25 C21 B1 C11 -178.30(13) . . . . ?
C25 C21 B1 C69 3.1(2) . . . . ?
C26 C24 C27 C28 82.13(17) . . . . ?
C26 C24 C27 C40 -97.27(16) . . . . ?
C27 C24 C26 C25 -177.86(13) . . . . ?
C27 C28 C29 C30 179.71(13) . . . . ?
C27 C28 C33 C32 -179.38(12) . . . . ?
C27 C28 C33 C34 0.47(19) . . . . ?
C28 C27 C40 C35 0.91(19) . . . . ?
C28 C27 C40 C39 -179.12(12) . . . . ?
C28 C29 C30 C31 -0.6(2) . . . . ?
C28 C33 C34 C35 0.7(2) . . . . ?
C29 C28 C33 C32 0.06(19) . . . . ?
C29 C28 C33 C34 179.92(12) . . . . ?
C29 C30 C31 C32 0.5(2) . . . . ?
C30 C31 C32 C33 -0.1(2) . . . . ?
C31 C32 C33 C28 -0.1(2) . . . . ?
C31 C32 C33 C34 -179.99(13) . . . . ?
C32 C33 C34 C35 -179.46(13) . . . . ?
C33 C28 C29 C30 0.3(2) . . . . ?
C33 C34 C35 C36 179.72(12) . . . . ?
C33 C34 C35 C40 -1.0(2) . . . . ?
C34 C35 C36 C37 179.91(14) . . . . ?
C34 C35 C40 C27 0.24(19) . . . . ?
C34 C35 C40 C39 -179.73(12) . . . . ?
C35 C36 C37 C38 0.0(2) . . . . ?
C36 C35 C40 C27 179.50(12) . . . . ?
C36 C35 C40 C39 -0.47(19) . . . . ?
C36 C37 C38 C39 -0.8(2) . . . . ?
C37 C38 C39 C40 1.0(2) . . . . ?
C38 C39 C40 C27 179.66(13) . . . . ?
C38 C39 C40 C35 -0.4(2) . . . . ?
C40 C27 C28 C29 179.32(12) . . . . ?
C40 C27 C28 C33 -1.27(19) . . . . ?
C40 C35 C36 C37 0.7(2) . . . . ?
C69 C4 C5 C6 -1.7(2) . . . . ?
B1 C11 C12 O2 3.5(2) . . . . ?
B1 C11 C12 C13 -175.10(14) . . . . ?
B1 C11 C16 C15 175.12(15) . . . . ?
B1 C21 C22 O2 2.4(2) . . . . ?
B1 C21 C22 C23 -177.23(14) . . . . ?
B1 C21 C25 O1 -2.2(2) . . . . ?
B1 C21 C25 C26 176.92(14) . . . . ?
O3 C57 C58 C59 -179.66(13) . . . . ?
O3 C57 C58 B2 -3.1(2) . . . . ?
O4 C59 C60 C55 -179.54(12) . . . . ?
O4 C62 C63 C64 173.98(13) . . . . ?
C00K C61 C62 O4 -173.22(13) . . . . ?
C00K C61 C62 C63 4.8(2) . . . . ?
C00K C61 B2 C58 168.96(14) . . . . ?
C00K C61 B2 C70 -7.3(3) . . . . ?
C00K C65 C67 C023 -66.65(18) . . . . ?
C00K C65 C67 C66 172.88(15) . . . . ?
C00K C65 C67 C68 52.59(19) . . . . ?
C41 C42 C43 C44 179.46(14) . . . . ?
C41 C42 C47 C46 179.52(13) . . . . ?
C41 C42 C47 C48 -1.4(2) . . . . ?
C41 C50 C51 C52 -178.29(13) . . . . ?
C41 C55 C56 C57 -178.52(13) . . . . ?
C41 C55 C60 C59 178.07(13) . . . . ?
C42 C41 C50 C49 0.5(2) . . . . ?
C42 C41 C50 C51 -179.87(12) . . . . ?
C42 C41 C55 C56 71.60(18) . . . . ?
C42 C41 C55 C60 -107.89(16) . . . . ?
C42 C43 C44 C45 0.5(3) . . . . ?
C42 C47 C48 C49 0.4(2) . . . . ?
C43 C42 C47 C46 -2.38(19) . . . . ?
C43 C42 C47 C48 176.73(13) . . . . ?
C43 C44 C45 C46 -1.6(3) . . . . ?
C44 C45 C46 C47 0.6(2) . . . . ?
C45 C46 C47 C42 1.4(2) . . . . ?
C45 C46 C47 C48 -177.69(14) . . . . ?
C46 C47 C48 C49 179.44(13) . . . . ?
C47 C42 C43 C44 1.5(2) . . . . ?
C47 C48 C49 C50 1.1(2) . . . . ?
C47 C48 C49 C54 -179.09(13) . . . . ?
C48 C49 C50 C41 -1.51(19) . . . . ?
C48 C49 C50 C51 178.83(12) . . . . ?
C48 C49 C54 C53 -179.96(14) . . . . ?
C49 C50 C51 C52 1.4(2) . . . . ?
C50 C41 C42 C43 -177.05(13) . . . . ?
C50 C41 C42 C47 0.9(2) . . . . ?
C50 C41 C55 C56 -109.97(16) . . . . ?
C50 C41 C55 C60 70.53(18) . . . . ?
C50 C49 C54 C53 -0.1(2) . . . . ?
C50 C51 C52 C53 -0.6(2) . . . . ?
C51 C52 C53 C54 -0.6(2) . . . . ?
C52 C53 C54 C49 1.0(2) . . . . ?
C54 C49 C50 C41 178.66(12) . . . . ?
C54 C49 C50 C51 -1.00(19) . . . . ?
C55 C41 C42 C43 1.4(2) . . . . ?
C55 C41 C42 C47 179.36(12) . . . . ?
C55 C41 C50 C49 -177.92(12) . . . . ?
C55 C41 C50 C51 1.7(2) . . . . ?
C55 C56 C57 O3 179.07(13) . . . . ?
C55 C56 C57 C58 0.2(2) . . . . ?
C56 C55 C60 C59 -1.4(2) . . . . ?
C56 C57 C58 C59 -0.8(2) . . . . ?
C56 C57 C58 B2 175.78(14) . . . . ?
C57 O3 C75 C70 -2.1(2) . . . . ?
C57 O3 C75 C74 177.65(13) . . . . ?
C57 C58 C59 O4 -179.35(12) . . . . ?
C57 C58 C59 C60 0.3(2) . . . . ?
C57 C58 B2 C61 -172.31(13) . . . . ?
C57 C58 B2 C70 4.7(2) . . . . ?
C58 C59 C60 C55 0.8(2) . . . . ?
C59 O4 C62 C61 4.8(2) . . . . ?
C59 O4 C62 C63 -173.38(12) . . . . ?
C59 C58 B2 C61 4.1(2) . . . . ?
C59 C58 B2 C70 -178.91(13) . . . . ?
C60 C55 C56 C57 1.0(2) . . . . ?
C61 C00K C65 C64 -2.6(2) . . . . ?
C61 C00K C65 C67 174.64(14) . . . . ?
C61 C62 C63 C64 -4.2(2) . . . . ?
C62 O4 C59 C58 -8.9(2) . . . . ?
C62 O4 C59 C60 171.42(12) . . . . ?
C62 C61 B2 C58 -7.75(19) . . . . ?
C62 C61 B2 C70 176.03(15) . . . . ?
C62 C63 C64 C65 0.0(2) . . . . ?
C63 C64 C65 C00K 3.3(2) . . . . ?
C63 C64 C65 C67 -173.85(14) . . . . ?
C64 C65 C67 C023 110.38(16) . . . . ?
C64 C65 C67 C66 -10.1(2) . . . . ?
C64 C65 C67 C68 -130.38(16) . . . . ?
C65 C00K C61 C62 -1.4(2) . . . . ?
C65 C00K C61 B2 -178.12(14) . . . . ?
C70 C71 C72 C73 0.6(2) . . . . ?
C70 C71 C72 C77 179.58(14) . . . . ?
C71 C70 C75 O3 -178.50(14) . . . . ?
C71 C70 C75 C74 1.8(2) . . . . ?
C71 C70 B2 C58 177.84(14) . . . . ?
C71 C70 B2 C61 -5.9(3) . . . . ?
C71 C72 C73 C74 0.3(2) . . . . ?
C71 C72 C77 C76 135.37(17) . . . . ?
C71 C72 C77 C78 14.4(3) . . . . ?
C71 C72 C77 C79 -105.94(17) . . . . ?
C72 C73 C74 C75 -0.1(2) . . . . ?
C73 C72 C77 C76 -45.6(2) . . . . ?
C73 C72 C77 C78 -166.66(19) . . . . ?
C73 C72 C77 C79 73.04(19) . . . . ?
C73 C74 C75 O3 179.24(14) . . . . ?
C73 C74 C75 C70 -1.0(2) . . . . ?
C75 O3 C57 C56 -177.40(13) . . . . ?
C75 O3 C57 C58 1.5(2) . . . . ?
C75 C70 C71 C72 -1.6(2) . . . . ?
C75 C70 B2 C58 -5.0(2) . . . . ?
C75 C70 B2 C61 171.27(15) . . . . ?
C77 C72 C73 C74 -178.73(15) . . . . ?
B2 C58 C59 O4 4.1(2) . . . . ?
B2 C58 C59 C60 -176.25(13) . . . . ?
B2 C61 C62 O4 3.9(2) . . . . ?
B2 C61 C62 C63 -178.12(13) . . . . ?
B2 C70 C71 C72 175.68(14) . . . . ?
B2 C70 C75 O3 4.0(2) . . . . ?
B2 C70 C75 C74 -175.77(14) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.770
_oxdiff_exptl_absorpt_empirical_full_min 0.579
####################################################################### 
# 
# 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_2bban
_audit_block_doi                 10.5517/ccdc.csd.cc2hy45s
_database_code_depnum_ccdc_archive 'CCDC 2321905'
loop_
_audit_author_name
_audit_author_address
D-BOOAn
;Guangdong University of Technology
China
;
_audit_update_record             
;
2023-12-26 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2023-11-16
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H30 B O2'
_chemical_formula_sum            'C33 H30 B O2'
_chemical_formula_weight         469.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N B'
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'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.71187(12)
_cell_length_b                   11.15052(8)
_cell_length_c                   27.2171(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.4401(7)
_cell_angle_gamma                90
_cell_volume                     5039.79(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14653
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      76.3320
_cell_measurement_theta_min      2.9370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16787
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.494
_diffrn_reflns_theta_min         4.777
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  68.00   0.50    0.50    --  104.75 -57.00 120.00   70
  2  ω     38.00  63.00   0.50    0.50    --  104.75 -77.00  90.00   50
  3  ω     80.00 106.00   0.50    0.50    --  104.75 -77.00  90.00   52
  4  ω     42.00  68.00   0.50    0.50    --  104.75 -57.00  30.00   52
  5  ω     40.00  65.00   0.50    0.50    --  104.75 -57.00 -30.00   50
  6  ω    -23.00  63.00   0.50    0.30    --   48.13 -71.00-168.00  172
  7  ω     35.00  87.00   0.50    0.50    --  104.75 -71.00-168.00  104
  8  ω     94.00 178.00   0.50    0.50    --  104.75  19.00 -90.00  168
  9  ω    107.00 132.00   0.50    0.50    --  104.75  71.00 -37.00   50
 10  ω     58.00 109.00   0.50    0.30    --   48.13  71.00 -37.00  102
 11  ω     55.00  92.00   0.50    0.50    --  104.75 -99.00   0.00   74
 12  ω    -22.00  18.00   0.50    0.30    --  -48.13  19.00 120.00   80
 13  ω    -39.00  24.00   0.50    0.30    --  -48.13  71.00 -37.00  126
 14  ω    -24.00  19.00   0.50    0.30    --  -48.13  19.00 -30.00   86
 15  ω    -87.00 -33.00   0.50    0.50    -- -104.00  71.00 -37.00  108
 16  ω    -62.00 -36.00   0.50    0.50    -- -104.00  57.00-120.00   52
 17  ω    -58.00 -32.00   0.50    0.50    -- -104.00  57.00 -60.00   52
 18  ω    -61.00 -35.00   0.50    0.50    -- -104.00  57.00 150.00   52
 19  ω   -168.00 -96.00   0.50    0.50    -- -104.00 -19.00  60.00  144
 20  ω   -171.00-146.00   0.50    0.50    -- -104.00 -77.00 -90.00   50
 21  ω   -124.00 -82.00   0.50    0.50    -- -104.00 -77.00 -90.00   84
 22  ω   -107.00 -73.00   0.50    0.30    --  -48.13 -71.00-168.00   68
 23  ω   -165.00 -86.00   0.50    0.50    -- -104.00 -71.00-168.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0646595000
_diffrn_orient_matrix_UB_12      0.0252793000
_diffrn_orient_matrix_UB_13      0.0437088000
_diffrn_orient_matrix_UB_21      0.0306195000
_diffrn_orient_matrix_UB_22      0.1072868000
_diffrn_orient_matrix_UB_23      -0.0282689000
_diffrn_orient_matrix_UB_31      -0.0590398000
_diffrn_orient_matrix_UB_32      0.0832960000
_diffrn_orient_matrix_UB_33      0.0231533000
_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                4906
_reflns_number_total             5073
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5073
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.036
_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)+(0.0565P)²+3.8557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1086
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C9(H9), C11(H11), C17(H17), C18(H18), C20(H20),
 C28(H28), C29(H29), C30(H30), C31(H31)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.30725(5) 0.78396(7) 0.55972(3) 0.02503(19) Uani 1 1 d . . . . .
O2 O 0.29840(5) 0.41209(7) 0.64823(3) 0.02597(19) Uani 1 1 d . . . . .
C1 C 0.27031(6) 0.67985(10) 0.57157(4) 0.0218(2) Uani 1 1 d . . . . .
C2 C 0.19308(7) 0.66074(10) 0.54832(4) 0.0241(2) Uani 1 1 d . . . . .
H2 H 0.167457 0.719311 0.526597 0.029 Uiso 1 1 calc R U . . .
C3 C 0.15379(6) 0.55393(10) 0.55743(4) 0.0232(2) Uani 1 1 d . . . . .
C4 C 0.18994(7) 0.47172(10) 0.59164(4) 0.0251(2) Uani 1 1 d . . . . .
H4 H 0.162477 0.400493 0.599021 0.030 Uiso 1 1 calc R U . . .
C5 C 0.26654(7) 0.49544(10) 0.61473(4) 0.0224(2) Uani 1 1 d . . . . .
C7 C 0.37532(6) 0.42405(10) 0.67202(4) 0.0232(2) Uani 1 1 d . . . . .
C8 C 0.39588(7) 0.33359(12) 0.70623(5) 0.0313(3) Uani 1 1 d . . . . .
H8 H 0.357850 0.273242 0.711897 0.038 Uiso 1 1 calc R U . . .
C9 C 0.47179(7) 0.33197(12) 0.73189(5) 0.0322(3) Uani 1 1 d . . . . .
H9 H 0.485411 0.270169 0.755372 0.039 Uiso 1 1 calc R U . . .
C10 C 0.52942(7) 0.41933(11) 0.72418(4) 0.0251(2) Uani 1 1 d . . . . .
C11 C 0.50620(7) 0.50857(10) 0.69015(4) 0.0234(2) Uani 1 1 d . . . . .
H11 H 0.544526 0.568609 0.684640 0.028 Uiso 1 1 calc R U . . .
C12 C 0.42892(6) 0.51596(10) 0.66305(4) 0.0215(2) Uani 1 1 d . . . . .
C14 C 0.31030(6) 0.59778(10) 0.60458(4) 0.0210(2) Uani 1 1 d . . . . .
C16 C 0.38728(6) 0.80610(10) 0.57605(4) 0.0219(2) Uani 1 1 d . . . . .
C17 C 0.41528(7) 0.91322(11) 0.55792(4) 0.0268(2) Uani 1 1 d . . . . .
H17 H 0.380708 0.961670 0.536062 0.032 Uiso 1 1 calc R U . . .
C18 C 0.49359(7) 0.94825(10) 0.57196(4) 0.0269(2) Uani 1 1 d . . . . .
H18 H 0.512713 1.020722 0.559114 0.032 Uiso 1 1 calc R U . . .
C19 C 0.54599(7) 0.87936(10) 0.60489(4) 0.0239(2) Uani 1 1 d . . . . .
C20 C 0.51630(6) 0.77212(10) 0.62106(4) 0.0225(2) Uani 1 1 d . . . . .
H20 H 0.551525 0.723259 0.642342 0.027 Uiso 1 1 calc R U . . .
C21 C 0.43645(6) 0.73070(10) 0.60778(4) 0.0211(2) Uani 1 1 d . . . . .
C22 C 0.63069(7) 0.92730(10) 0.62200(5) 0.0275(3) Uani 1 1 d . . . . .
C23 C 0.67850(8) 0.84391(12) 0.65902(6) 0.0399(3) Uani 1 1 d . . . . .
H23A H 0.649103 0.832802 0.687882 0.060 Uiso 1 1 calc R U . . .
H23B H 0.731300 0.879400 0.669509 0.060 Uiso 1 1 calc R U . . .
H23C H 0.685724 0.766068 0.643387 0.060 Uiso 1 1 calc R U . . .
C24 C 0.62329(9) 1.04766(13) 0.64835(7) 0.0487(4) Uani 1 1 d . . . . .
H24A H 0.593711 1.104576 0.625648 0.073 Uiso 1 1 calc R U . . .
H24B H 0.677172 1.079359 0.658917 0.073 Uiso 1 1 calc R U . . .
H24C H 0.594257 1.035972 0.677331 0.073 Uiso 1 1 calc R U . . .
C25 C 0.67696(9) 0.9443(2) 0.57733(6) 0.0611(5) Uani 1 1 d . . . . .
H25A H 0.677977 0.868439 0.559208 0.092 Uiso 1 1 calc R U . . .
H25B H 0.732221 0.969372 0.588479 0.092 Uiso 1 1 calc R U . . .
H25C H 0.650440 1.005911 0.555582 0.092 Uiso 1 1 calc R U . . .
C26 C 0.07439(6) 0.52510(10) 0.52872(4) 0.0226(2) Uani 1 1 d . . . . .
C27 C 0.06975(6) 0.43315(10) 0.49300(4) 0.0230(2) Uani 1 1 d . . . . .
C28 C -0.13802(7) 0.63674(12) 0.51630(5) 0.0308(3) Uani 1 1 d . . . . .
H28 H -0.188152 0.622492 0.497076 0.037 Uiso 1 1 calc R U . . .
C29 C -0.13358(8) 0.72291(12) 0.55173(5) 0.0343(3) Uani 1 1 d . . . . .
H29 H -0.180062 0.768416 0.556665 0.041 Uiso 1 1 calc R U . . .
C30 C -0.05977(8) 0.74527(11) 0.58142(5) 0.0310(3) Uani 1 1 d . . . . .
H30 H -0.057160 0.804617 0.606588 0.037 Uiso 1 1 calc R U . . .
C31 C 0.00708(7) 0.68196(11) 0.57387(4) 0.0265(2) Uani 1 1 d . . . . .
H31 H 0.056101 0.697855 0.594024 0.032 Uiso 1 1 calc R U . . .
C32 C 0.00568(6) 0.59173(10) 0.53631(4) 0.0221(2) Uani 1 1 d . . . . .
C33 C 0.61275(7) 0.41823(11) 0.75450(4) 0.0279(3) Uani 1 1 d . . . . .
C34 C 0.60455(8) 0.47610(13) 0.80485(5) 0.0352(3) Uani 1 1 d . . . . .
H34A H 0.587388 0.559710 0.799980 0.053 Uiso 1 1 calc R U . . .
H34B H 0.656609 0.473452 0.825355 0.053 Uiso 1 1 calc R U . . .
H34C H 0.564409 0.432098 0.821362 0.053 Uiso 1 1 calc R U . . .
C35 C 0.64310(8) 0.28907(13) 0.76287(6) 0.0410(3) Uani 1 1 d . . . . .
H35A H 0.605926 0.244613 0.781528 0.062 Uiso 1 1 calc R U . . .
H35B H 0.696747 0.290133 0.781555 0.062 Uiso 1 1 calc R U . . .
H35C H 0.645991 0.250013 0.730857 0.062 Uiso 1 1 calc R U . . .
C36 C 0.67503(8) 0.48816(16) 0.72899(5) 0.0442(4) Uani 1 1 d . . . . .
H36A H 0.677902 0.455263 0.695848 0.066 Uiso 1 1 calc R U . . .
H36B H 0.727860 0.481308 0.748424 0.066 Uiso 1 1 calc R U . . .
H36C H 0.659255 0.572770 0.726349 0.066 Uiso 1 1 calc R U . . .
B1 B 0.39745(7) 0.61537(11) 0.62609(4) 0.0206(2) Uani 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 1.3702(13) . ?
O1 C16 1.3834(13) . ?
O2 C5 1.3674(13) . ?
O2 C7 1.3794(13) . ?
C1 C2 1.3887(15) . ?
C1 C14 1.3989(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.3956(16) . ?
C3 C4 1.3951(16) . ?
C3 C26 1.4973(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.3867(15) . ?
C5 C14 1.3994(15) . ?
C7 C8 1.3897(16) . ?
C7 C12 1.4003(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.3779(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.4021(17) . ?
C10 C11 1.3850(16) . ?
C10 C33 1.5370(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.4160(15) . ?
C12 B1 1.5488(16) . ?
C14 B1 1.5203(15) . ?
C16 C17 1.3933(16) . ?
C16 C21 1.4029(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.3780(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.4086(16) . ?
C19 C20 1.3852(16) . ?
C19 C22 1.5357(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.4200(15) . ?
C21 B1 1.5491(16) . ?
C22 C23 1.5289(17) . ?
C22 C24 1.5333(18) . ?
C22 C25 1.524(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.4092(16) . ?
C26 C32 1.4022(16) . ?
C27 C28 1.4276(16) 5_566 ?
C27 C32 1.4410(14) 5_566 ?
C28 H28 0.9500 . ?
C28 C29 1.3574(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.4188(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.3565(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.4327(16) . ?
C33 C34 1.5348(18) . ?
C33 C35 1.5354(18) . ?
C33 C36 1.5281(17) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C16 121.37(9) . . ?
C5 O2 C7 121.33(9) . . ?
O1 C1 C2 116.30(9) . . ?
O1 C1 C14 120.66(9) . . ?
C2 C1 C14 123.02(10) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.80(10) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C26 119.84(10) . . ?
C4 C3 C2 120.14(10) . . ?
C4 C3 C26 119.96(10) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.06(10) . . ?
C5 C4 H4 120.5 . . ?
O2 C5 C4 116.30(10) . . ?
O2 C5 C14 120.85(9) . . ?
C4 C5 C14 122.85(10) . . ?
O2 C7 C8 113.06(10) . . ?
O2 C7 C12 124.72(10) . . ?
C8 C7 C12 122.21(10) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.57(11) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.60(11) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C33 120.69(10) . . ?
C11 C10 C9 116.97(10) . . ?
C11 C10 C33 122.27(10) . . ?
C10 C11 H11 117.9 . . ?
C10 C11 C12 124.12(10) . . ?
C12 C11 H11 117.9 . . ?
C7 C12 C11 115.50(10) . . ?
C7 C12 B1 117.37(10) . . ?
C11 C12 B1 127.11(10) . . ?
C1 C14 C5 115.95(10) . . ?
C1 C14 B1 122.07(10) . . ?
C5 C14 B1 121.90(10) . . ?
O1 C16 C17 112.97(10) . . ?
O1 C16 C21 124.69(10) . . ?
C17 C16 C21 122.34(10) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.41(11) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.68(11) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C22 119.29(10) . . ?
C20 C19 C18 116.97(10) . . ?
C20 C19 C22 123.71(10) . . ?
C19 C20 H20 118.0 . . ?
C19 C20 C21 124.04(10) . . ?
C21 C20 H20 118.0 . . ?
C16 C21 C20 115.50(10) . . ?
C16 C21 B1 117.19(9) . . ?
C20 C21 B1 127.25(10) . . ?
C23 C22 C19 112.57(10) . . ?
C23 C22 C24 106.72(11) . . ?
C24 C22 C19 109.06(10) . . ?
C25 C22 C19 109.53(11) . . ?
C25 C22 C23 109.08(12) . . ?
C25 C22 C24 109.83(14) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C3 119.55(10) . . ?
C32 C26 C3 120.11(10) . . ?
C32 C26 C27 120.30(10) . . ?
C26 C27 C28 122.43(10) . 5_566 ?
C26 C27 C32 119.93(10) . 5_566 ?
C28 C27 C32 117.63(10) 5_566 5_566 ?
C27 C28 H28 119.0 5_566 . ?
C29 C28 C27 122.08(11) . 5_566 ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.25(11) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.03(11) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.71(11) . . ?
C32 C31 H31 119.1 . . ?
C26 C32 C27 119.76(10) . 5_566 ?
C26 C32 C31 121.94(10) . . ?
C31 C32 C27 118.26(10) . 5_566 ?
C34 C33 C10 108.04(10) . . ?
C34 C33 C35 108.84(11) . . ?
C35 C33 C10 110.57(10) . . ?
C36 C33 C10 111.98(10) . . ?
C36 C33 C34 108.95(11) . . ?
C36 C33 C35 108.40(11) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C12 B1 C21 132.75(10) . . ?
C14 B1 C12 113.49(10) . . ?
C14 B1 C21 113.74(9) . . ?

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 C2 C3 177.42(10) . . . . ?
O1 C1 C14 C5 178.95(10) . . . . ?
O1 C1 C14 B1 -4.11(16) . . . . ?
O1 C16 C17 C18 178.62(10) . . . . ?
O1 C16 C21 C20 -178.29(10) . . . . ?
O1 C16 C21 B1 -0.73(16) . . . . ?
O2 C5 C14 C1 -176.90(10) . . . . ?
O2 C5 C14 B1 6.15(17) . . . . ?
O2 C7 C8 C9 178.23(11) . . . . ?
O2 C7 C12 C11 -177.51(10) . . . . ?
O2 C7 C12 B1 3.94(17) . . . . ?
C1 O1 C16 C17 176.51(10) . . . . ?
C1 O1 C16 C21 -3.86(16) . . . . ?
C1 C2 C3 C4 3.87(17) . . . . ?
C1 C2 C3 C26 -173.33(10) . . . . ?
C1 C14 B1 C12 178.18(10) . . . . ?
C1 C14 B1 C21 -0.31(15) . . . . ?
C2 C1 C14 C5 -2.47(16) . . . . ?
C2 C1 C14 B1 174.48(10) . . . . ?
C2 C3 C4 C5 -2.70(17) . . . . ?
C2 C3 C26 C27 108.82(13) . . . . ?
C2 C3 C26 C32 -69.22(14) . . . . ?
C3 C4 C5 O2 179.36(10) . . . . ?
C3 C4 C5 C14 -1.22(18) . . . . ?
C3 C26 C27 C28 1.62(17) . . . 5_566 ?
C3 C26 C27 C32 -177.31(10) . . . 5_566 ?
C3 C26 C32 C27 177.30(10) . . . 5_566 ?
C3 C26 C32 C31 -5.03(16) . . . . ?
C4 C3 C26 C27 -68.38(14) . . . . ?
C4 C3 C26 C32 113.58(13) . . . . ?
C4 C5 C14 C1 3.71(17) . . . . ?
C4 C5 C14 B1 -173.24(10) . . . . ?
C5 O2 C7 C8 177.37(10) . . . . ?
C5 O2 C7 C12 -3.33(17) . . . . ?
C5 C14 B1 C12 -5.05(15) . . . . ?
C5 C14 B1 C21 176.45(10) . . . . ?
C7 O2 C5 C4 177.49(10) . . . . ?
C7 O2 C5 C14 -1.94(16) . . . . ?
C7 C8 C9 C10 -0.4(2) . . . . ?
C7 C12 B1 C14 0.19(14) . . . . ?
C7 C12 B1 C21 178.32(11) . . . . ?
C8 C7 C12 C11 1.74(17) . . . . ?
C8 C7 C12 B1 -176.81(11) . . . . ?
C8 C9 C10 C11 1.01(19) . . . . ?
C8 C9 C10 C33 177.90(12) . . . . ?
C9 C10 C11 C12 -0.27(18) . . . . ?
C9 C10 C33 C34 -80.77(14) . . . . ?
C9 C10 C33 C35 38.25(16) . . . . ?
C9 C10 C33 C36 159.25(13) . . . . ?
C10 C11 C12 C7 -1.05(17) . . . . ?
C10 C11 C12 B1 177.34(11) . . . . ?
C11 C10 C33 C34 95.96(13) . . . . ?
C11 C10 C33 C35 -145.03(12) . . . . ?
C11 C10 C33 C36 -24.02(17) . . . . ?
C11 C12 B1 C14 -178.17(10) . . . . ?
C11 C12 B1 C21 0.0(2) . . . . ?
C12 C7 C8 C9 -1.1(2) . . . . ?
C14 C1 C2 C3 -1.22(17) . . . . ?
C16 O1 C1 C2 -172.41(10) . . . . ?
C16 O1 C1 C14 6.27(16) . . . . ?
C16 C17 C18 C19 -0.98(18) . . . . ?
C16 C21 B1 C12 -175.52(11) . . . . ?
C16 C21 B1 C14 2.60(14) . . . . ?
C17 C16 C21 C20 1.30(16) . . . . ?
C17 C16 C21 B1 178.86(10) . . . . ?
C17 C18 C19 C20 2.50(17) . . . . ?
C17 C18 C19 C22 -175.78(11) . . . . ?
C18 C19 C20 C21 -2.21(17) . . . . ?
C18 C19 C22 C23 177.89(11) . . . . ?
C18 C19 C22 C24 59.65(15) . . . . ?
C18 C19 C22 C25 -60.57(16) . . . . ?
C19 C20 C21 C16 0.37(16) . . . . ?
C19 C20 C21 B1 -176.90(11) . . . . ?
C20 C19 C22 C23 -0.26(17) . . . . ?
C20 C19 C22 C24 -118.50(13) . . . . ?
C20 C19 C22 C25 121.27(15) . . . . ?
C20 C21 B1 C12 1.7(2) . . . . ?
C20 C21 B1 C14 179.84(10) . . . . ?
C21 C16 C17 C18 -1.01(18) . . . . ?
C22 C19 C20 C21 175.99(11) . . . . ?
C26 C3 C4 C5 174.49(10) . . . . ?
C27 C26 C32 C27 -0.72(18) . . . 5_566 ?
C27 C26 C32 C31 176.94(10) . . . . ?
C27 C28 C29 C30 -0.7(2) 5_566 . . . ?
C28 C29 C30 C31 1.2(2) . . . . ?
C29 C30 C31 C32 0.00(19) . . . . ?
C30 C31 C32 C26 -179.28(11) . . . . ?
C30 C31 C32 C27 -1.58(17) . . . 5_566 ?
C32 C26 C27 C28 179.66(11) . . . 5_566 ?
C32 C26 C27 C32 0.73(18) . . . 5_566 ?
C33 C10 C11 C12 -177.11(10) . . . . ?

_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 1.477
_oxdiff_exptl_absorpt_empirical_full_min 0.638
