# 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_a_pl_tw
_database_code_depnum_ccdc_archive 'CCDC 2328700'
loop_
_audit_author_name
_audit_author_address
'Tianjiao FAN'
;Tsinghua University
China
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2023-05-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H29 B N2 O'
_chemical_formula_sum            'C40 H29 B N2 O'
_chemical_formula_weight         564.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.2013(2)
_cell_length_b                   20.0452(7)
_cell_length_c                   20.4197(8)
_cell_angle_alpha                109.263(2)
_cell_angle_beta                 90.040(3)
_cell_angle_gamma                95.032(3)
_cell_volume                     2770.49(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18002
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      30.1970
_cell_measurement_theta_min      1.7330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12736
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.744
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00 -23.00   0.50    3.00    --    5.00  45.00 167.42   52
  2  ω     49.00  78.00   0.50    3.00    --  -10.80  45.00 178.88   58
  3  ω    -35.00  70.00   0.50    3.00    --  -10.80  45.00 -17.90  210
  4  ω   -100.00  78.00   0.50    3.00    --  -10.80  45.00 120.00  356
  5  ω   -100.00 -39.00   0.50    3.00    --  -10.80  45.00  60.00  122
  6  ω    -26.00  57.00   0.50    3.00    --  -10.80  45.00  60.00  166
  7  ω      1.00  27.00   0.50    3.00    --  -10.80  45.00 178.88   52
  8  ω    -53.00  -9.00   0.50    3.00    --  -10.80  45.00 178.88   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0261081000
_diffrn_orient_matrix_UB_12      0.0319987000
_diffrn_orient_matrix_UB_13      0.0027458000
_diffrn_orient_matrix_UB_21      -0.0878044000
_diffrn_orient_matrix_UB_22      0.0124477000
_diffrn_orient_matrix_UB_23      -0.0048555000
_diffrn_orient_matrix_UB_31      -0.0373506000
_diffrn_orient_matrix_UB_32      -0.0084664000
_diffrn_orient_matrix_UB_33      0.0179781000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9265
_reflns_number_total             12736
_reflns_special_details          
;
 _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 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         12736
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0668P)²+0.5260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1883
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5564(14)
 0.4436(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H14-H25
 2.3 with sigma of 0.01
 H14A-H25A
 2.3 with sigma of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C12(H12), C13(H13), C14(H14), C18(H18), C19(H19),
 C20(H20), C25(H25), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40), C2A(H2A), C3A(H3A), C5A(H5A),
 C12A(H12A), C13A(H13A), C14A(H14A), C18A(H18A), C19A(H19A), C20A(H20A),
 C25A(H25A), C28A(H28A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A),
 C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8A(H8AA,H8AB,H8AC),
 C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F)
;
_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 0.4891(3) 0.23448(8) 0.95773(7) 0.0363(4) Uani 1 1 d . . . . .
N1 N 0.5495(3) 0.03174(9) 0.75306(8) 0.0275(4) Uani 1 1 d . . . . .
N2 N 0.5404(3) -0.23347(9) 0.67542(9) 0.0327(5) Uani 1 1 d . . . . .
C1 C 0.4708(4) 0.28081(12) 0.92158(11) 0.0321(5) Uani 1 1 d . . . . .
C2 C 0.4497(4) 0.34991(12) 0.96304(11) 0.0381(6) Uani 1 1 d . . . . .
H2 H 0.444891 0.361544 1.011999 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4357(4) 0.40129(12) 0.93330(12) 0.0377(6) Uani 1 1 d . . . . .
H3 H 0.422748 0.448596 0.962187 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4401(4) 0.38578(11) 0.86105(11) 0.0331(5) Uani 1 1 d . . . . .
C5 C 0.4575(3) 0.31636(11) 0.82165(11) 0.0303(5) Uani 1 1 d . . . . .
H5 H 0.456120 0.304662 0.772607 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4772(3) 0.26098(11) 0.84946(10) 0.0302(5) Uani 1 1 d . . . . .
C7 C 0.4349(4) 0.44599(12) 0.83036(12) 0.0384(6) Uani 1 1 d . . . . .
C8 C 0.2660(5) 0.48786(15) 0.85496(16) 0.0604(9) Uani 1 1 d . . . . .
H8A H 0.151278 0.456413 0.838753 0.091 Uiso 1 1 calc R U . . .
H8B H 0.268793 0.526995 0.836118 0.091 Uiso 1 1 calc R U . . .
H8C H 0.269793 0.507004 0.905786 0.091 Uiso 1 1 calc R U . . .
C9 C 0.6146(5) 0.49590(14) 0.85488(14) 0.0524(8) Uani 1 1 d . . . . .
H9A H 0.623803 0.512964 0.905706 0.079 Uiso 1 1 calc R U . . .
H9B H 0.611621 0.536416 0.838238 0.079 Uiso 1 1 calc R U . . .
H9C H 0.722861 0.470124 0.836293 0.079 Uiso 1 1 calc R U . . .
C10 C 0.4257(5) 0.41882(13) 0.75122(12) 0.0473(7) Uani 1 1 d . . . . .
H10A H 0.535205 0.393317 0.733861 0.071 Uiso 1 1 calc R U . . .
H10B H 0.423738 0.459032 0.734086 0.071 Uiso 1 1 calc R U . . .
H10C H 0.312215 0.386645 0.734842 0.071 Uiso 1 1 calc R U . . .
C11 C 0.5157(3) 0.16471(12) 0.92499(11) 0.0311(5) Uani 1 1 d . . . . .
C12 C 0.5393(4) 0.12594(12) 0.96969(11) 0.0352(5) Uani 1 1 d . . . . .
H12 H 0.530935 0.147051 1.018498 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5751(4) 0.05635(13) 0.94053(11) 0.0368(6) Uani 1 1 d . . . . .
H13 H 0.595377 0.029498 0.970060 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5825(4) 0.02450(12) 0.87046(11) 0.0336(5) Uani 1 1 d . . . . .
H14 H 0.610282 -0.023499 0.851998 0.040 Uiso 1 1 calc DR U . . .
C15 C 0.5492(3) 0.06233(11) 0.82577(10) 0.0281(5) Uani 1 1 d . . . . .
C16 C 0.5218(3) 0.13538(11) 0.85278(10) 0.0277(5) Uani 1 1 d . . . . .
C17 C 0.5414(3) 0.14695(11) 0.73108(10) 0.0279(5) Uani 1 1 d . . . . .
C18 C 0.5585(3) 0.17623(11) 0.67679(11) 0.0308(5) Uani 1 1 d . . . . .
H18 H 0.549630 0.225654 0.687314 0.037 Uiso 1 1 calc R U . . .
C19 C 0.5875(4) 0.13559(12) 0.60928(11) 0.0351(6) Uani 1 1 d . . . . .
H19 H 0.600114 0.157723 0.574726 0.042 Uiso 1 1 calc R U . . .
C20 C 0.5986(4) 0.06308(11) 0.59076(11) 0.0330(5) Uani 1 1 d . . . . .
H20 H 0.618436 0.035583 0.544003 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5803(3) 0.03126(11) 0.64176(10) 0.0282(5) Uani 1 1 d . . . . .
C22 C 0.5558(3) 0.07423(11) 0.71037(10) 0.0264(5) Uani 1 1 d . . . . .
C23 C 0.5800(3) -0.04098(11) 0.64117(10) 0.0291(5) Uani 1 1 d . . . . .
C24 C 0.5598(3) -0.03965(11) 0.71089(10) 0.0275(5) Uani 1 1 d . . . . .
C25 C 0.5413(3) -0.10218(11) 0.72676(11) 0.0298(5) Uani 1 1 d . . . . .
H25 H 0.521570 -0.101853 0.772858 0.036 Uiso 1 1 calc DR U . . .
C26 C 0.5528(3) -0.16406(11) 0.67324(11) 0.0299(5) Uani 1 1 d . . . . .
C27 C 0.5695(3) -0.16685(11) 0.60343(10) 0.0294(5) Uani 1 1 d . . . . .
C28 C 0.5834(4) -0.10442(11) 0.58762(11) 0.0322(5) Uani 1 1 d . . . . .
H28 H 0.594945 -0.105362 0.540990 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5636(4) -0.24088(11) 0.56163(11) 0.0320(5) Uani 1 1 d . . . . .
C30 C 0.5709(4) -0.27582(12) 0.49076(12) 0.0397(6) Uani 1 1 d . . . . .
H30 H 0.581006 -0.249596 0.459547 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5634(4) -0.34872(13) 0.46603(12) 0.0452(7) Uani 1 1 d . . . . .
H31 H 0.567801 -0.373011 0.417561 0.054 Uiso 1 1 calc R U . . .
C32 C 0.5492(4) -0.38705(13) 0.51213(13) 0.0455(7) Uani 1 1 d . . . . .
H32 H 0.545872 -0.437330 0.494412 0.055 Uiso 1 1 calc R U . . .
C33 C 0.5400(4) -0.35382(12) 0.58248(12) 0.0398(6) Uani 1 1 d . . . . .
H33 H 0.529913 -0.380483 0.613317 0.048 Uiso 1 1 calc R U . . .
C34 C 0.5459(4) -0.28050(11) 0.60726(11) 0.0324(5) Uani 1 1 d . . . . .
C35 C 0.5423(4) -0.25188(12) 0.73703(11) 0.0327(5) Uani 1 1 d . . . . .
C36 C 0.6571(4) -0.21210(12) 0.79325(11) 0.0357(5) Uani 1 1 d . . . . .
H36 H 0.736969 -0.172934 0.790282 0.043 Uiso 1 1 calc R U . . .
C37 C 0.6565(4) -0.22897(14) 0.85371(12) 0.0439(6) Uani 1 1 d . . . . .
H37 H 0.733563 -0.200664 0.892391 0.053 Uiso 1 1 calc R U . . .
C38 C 0.5447(5) -0.28653(14) 0.85810(13) 0.0519(8) Uani 1 1 d . . . . .
H38 H 0.544500 -0.298175 0.899582 0.062 Uiso 1 1 calc R U . . .
C39 C 0.4339(4) -0.32688(14) 0.80207(14) 0.0482(7) Uani 1 1 d . . . . .
H39 H 0.358179 -0.367136 0.804685 0.058 Uiso 1 1 calc R U . . .
C40 C 0.4305(4) -0.30973(13) 0.74125(13) 0.0398(6) Uani 1 1 d . . . . .
H40 H 0.351657 -0.337710 0.702956 0.048 Uiso 1 1 calc R U . . .
B1 B 0.5098(4) 0.18362(13) 0.80870(12) 0.0292(5) Uani 1 1 d . . . . .
O1A O 0.9281(3) 0.22681(8) 0.45732(7) 0.0374(4) Uani 1 1 d . . . . .
N1A N 0.9413(3) 0.02247(9) 0.25104(8) 0.0280(4) Uani 1 1 d . . . . .
N2A N 1.0195(3) -0.23812(9) 0.17453(9) 0.0316(4) Uani 1 1 d . . . . .
C1A C 0.9510(4) 0.27461(12) 0.42196(11) 0.0345(5) Uani 1 1 d . . . . .
C2A C 0.9568(4) 0.34520(12) 0.46378(12) 0.0425(6) Uani 1 1 d . . . . .
H2A H 0.940973 0.357214 0.512366 0.051 Uiso 1 1 calc R U . . .
C3A C 0.9854(4) 0.39723(13) 0.43442(12) 0.0447(7) Uani 1 1 d . . . . .
H3A H 0.987734 0.445410 0.463325 0.054 Uiso 1 1 calc R U . . .
C4A C 1.0115(4) 0.38207(12) 0.36318(12) 0.0360(6) Uani 1 1 d . . . . .
C5A C 1.0008(4) 0.31139(11) 0.32303(11) 0.0321(5) Uani 1 1 d . . . . .
H5A H 1.018456 0.299767 0.274586 0.039 Uiso 1 1 calc R U . . .
C6A C 0.9647(4) 0.25500(12) 0.35028(11) 0.0321(5) Uani 1 1 d . . . . .
C7A C 1.0457(4) 0.44338(12) 0.33364(13) 0.0411(6) Uani 1 1 d . . . . .
C8A C 0.8787(4) 0.48863(14) 0.34873(15) 0.0497(7) Uani 1 1 d . . . . .
H8AA H 0.766059 0.459459 0.325307 0.075 Uiso 1 1 calc R U . . .
H8AB H 0.903149 0.528736 0.331607 0.075 Uiso 1 1 calc R U . . .
H8AC H 0.860623 0.506481 0.398884 0.075 Uiso 1 1 calc R U . . .
C9A C 1.2209(5) 0.49186(14) 0.36906(16) 0.0566(8) Uani 1 1 d . . . . .
H9AA H 1.208234 0.507662 0.419527 0.085 Uiso 1 1 calc R U . . .
H9AB H 1.234594 0.533251 0.353426 0.085 Uiso 1 1 calc R U . . .
H9AC H 1.331230 0.465474 0.356739 0.085 Uiso 1 1 calc R U . . .
C10A C 1.0726(5) 0.41662(14) 0.25569(14) 0.0537(8) Uani 1 1 d . . . . .
H10D H 1.183440 0.390264 0.245701 0.081 Uiso 1 1 calc R U . . .
H10E H 1.089047 0.457053 0.238683 0.081 Uiso 1 1 calc R U . . .
H10F H 0.962814 0.385305 0.232475 0.081 Uiso 1 1 calc R U . . .
C11A C 0.9274(3) 0.15519(11) 0.42417(11) 0.0307(5) Uani 1 1 d . . . . .
C12A C 0.9130(4) 0.11405(12) 0.46736(11) 0.0359(5) Uani 1 1 d . . . . .
H12A H 0.912316 0.135336 0.516380 0.043 Uiso 1 1 calc R U . . .
C13A C 0.8998(4) 0.04157(12) 0.43672(11) 0.0369(6) Uani 1 1 d . . . . .
H13A H 0.886825 0.012586 0.465341 0.044 Uiso 1 1 calc R U . . .
C14A C 0.9046(4) 0.00976(12) 0.36642(11) 0.0331(5) Uani 1 1 d . . . . .
H14A H 0.890814 -0.040537 0.346844 0.040 Uiso 1 1 calc DR U . . .
C15A C 0.9298(3) 0.05118(11) 0.32337(10) 0.0283(5) Uani 1 1 d . . . . .
C16A C 0.9346(3) 0.12629(11) 0.35220(10) 0.0284(5) Uani 1 1 d . . . . .
C17A C 0.9094(3) 0.13684(11) 0.23026(10) 0.0290(5) Uani 1 1 d . . . . .
C18A C 0.8761(4) 0.16463(12) 0.17628(11) 0.0345(5) Uani 1 1 d . . . . .
H18A H 0.862627 0.213872 0.187865 0.041 Uiso 1 1 calc R U . . .
C19A C 0.8625(4) 0.12203(12) 0.10704(11) 0.0350(5) Uani 1 1 d . . . . .
H19A H 0.838928 0.142526 0.072381 0.042 Uiso 1 1 calc R U . . .
C20A C 0.8830(4) 0.04972(12) 0.08761(11) 0.0336(5) Uani 1 1 d . . . . .
H20A H 0.876944 0.021290 0.039974 0.040 Uiso 1 1 calc R U . . .
C21A C 0.9123(3) 0.01956(11) 0.13851(10) 0.0307(5) Uani 1 1 d . . . . .
C22A C 0.9215(3) 0.06387(11) 0.20832(10) 0.0268(5) Uani 1 1 d . . . . .
C23A C 0.9362(3) -0.05146(11) 0.13777(10) 0.0282(5) Uani 1 1 d . . . . .
C24A C 0.9557(3) -0.04826(11) 0.20837(10) 0.0271(5) Uani 1 1 d . . . . .
C25A C 0.9915(3) -0.10797(11) 0.22524(11) 0.0295(5) Uani 1 1 d . . . . .
H25A H 1.014644 -0.105220 0.271909 0.035 Uiso 1 1 calc DR U . . .
C26A C 0.9918(3) -0.17060(11) 0.17170(11) 0.0299(5) Uani 1 1 d . . . . .
C27A C 0.9761(3) -0.17470(11) 0.10112(11) 0.0315(5) Uani 1 1 d . . . . .
C28A C 0.9488(3) -0.11458(11) 0.08458(11) 0.0316(5) Uani 1 1 d . . . . .
H28A H 0.938936 -0.116743 0.037517 0.038 Uiso 1 1 calc R U . . .
C29A C 0.9973(4) -0.24722(12) 0.06006(11) 0.0341(5) Uani 1 1 d . . . . .
C30A C 0.9955(4) -0.28220(13) -0.01143(12) 0.0408(6) Uani 1 1 d . . . . .
H30A H 0.981093 -0.256905 -0.042823 0.049 Uiso 1 1 calc R U . . .
C31A C 1.0150(4) -0.35367(13) -0.03581(13) 0.0459(7) Uani 1 1 d . . . . .
H31A H 1.014124 -0.378007 -0.084402 0.055 Uiso 1 1 calc R U . . .
C32A C 1.0362(4) -0.39086(13) 0.01049(13) 0.0461(7) Uani 1 1 d . . . . .
H32A H 1.048854 -0.440348 -0.007363 0.055 Uiso 1 1 calc R U . . .
C33A C 1.0390(4) -0.35761(12) 0.08118(12) 0.0405(6) Uani 1 1 d . . . . .
H33A H 1.052758 -0.383474 0.112112 0.049 Uiso 1 1 calc R U . . .
C34A C 1.0213(4) -0.28539(12) 0.10601(11) 0.0339(5) Uani 1 1 d . . . . .
C35A C 1.0087(4) -0.25705(12) 0.23582(11) 0.0327(5) Uani 1 1 d . . . . .
C36A C 0.8917(4) -0.22340(12) 0.28794(11) 0.0361(5) Uani 1 1 d . . . . .
H36A H 0.815605 -0.189465 0.281673 0.043 Uiso 1 1 calc R U . . .
C37A C 0.8856(4) -0.23917(13) 0.34922(12) 0.0433(6) Uani 1 1 d . . . . .
H37A H 0.808690 -0.214608 0.385365 0.052 Uiso 1 1 calc R U . . .
C38A C 0.9904(5) -0.29028(14) 0.35817(14) 0.0497(7) Uani 1 1 d . . . . .
H38A H 0.985782 -0.301015 0.400151 0.060 Uiso 1 1 calc R U . . .
C39A C 1.1002(4) -0.32505(14) 0.30597(14) 0.0475(7) Uani 1 1 d . . . . .
H39A H 1.169859 -0.361156 0.311302 0.057 Uiso 1 1 calc R U . . .
C40A C 1.1122(4) -0.30852(12) 0.24491(13) 0.0404(6) Uani 1 1 d . . . . .
H40A H 1.191464 -0.332632 0.209428 0.049 Uiso 1 1 calc R U . . .
B1A B 0.9381(4) 0.17551(14) 0.30889(12) 0.0306(6) 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 1.378(2) . ?
O1 C11 1.368(3) . ?
N1 C15 1.407(2) . ?
N1 C22 1.404(2) . ?
N1 C24 1.414(3) . ?
N2 C26 1.402(3) . ?
N2 C34 1.403(3) . ?
N2 C35 1.424(2) . ?
C1 C2 1.386(3) . ?
C1 C6 1.395(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(3) . ?
C4 C5 1.375(3) . ?
C4 C7 1.535(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(3) . ?
C6 B1 1.538(3) . ?
C7 C8 1.529(4) . ?
C7 C9 1.539(4) . ?
C7 C10 1.525(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 1.399(3) . ?
C11 C16 1.398(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(3) . ?
C15 C16 1.416(3) . ?
C16 B1 1.530(3) . ?
C17 C18 1.416(3) . ?
C17 C22 1.391(3) . ?
C17 B1 1.538(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 C22 1.402(3) . ?
C21 C23 1.444(3) . ?
C23 C24 1.423(3) . ?
C23 C28 1.379(3) . ?
C24 C25 1.390(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.365(3) . ?
C26 C27 1.414(3) . ?
C27 C28 1.387(3) . ?
C27 C29 1.444(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(3) . ?
C29 C34 1.409(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C35 C36 1.384(3) . ?
C35 C40 1.379(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.369(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(3) . ?
C40 H40 0.9500 . ?
O1A C1A 1.377(2) . ?
O1A C11A 1.370(3) . ?
N1A C15A 1.403(2) . ?
N1A C22A 1.403(2) . ?
N1A C24A 1.411(3) . ?
N2A C26A 1.405(3) . ?
N2A C34A 1.408(3) . ?
N2A C35A 1.423(3) . ?
C1A C2A 1.388(3) . ?
C1A C6A 1.391(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.366(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.401(3) . ?
C4A C5A 1.378(3) . ?
C4A C7A 1.540(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.421(3) . ?
C6A B1A 1.532(3) . ?
C7A C8A 1.540(4) . ?
C7A C9A 1.543(4) . ?
C7A C10A 1.521(4) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.391(3) . ?
C11A C16A 1.393(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.374(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.367(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.397(3) . ?
C15A C16A 1.421(3) . ?
C16A B1A 1.526(3) . ?
C17A C18A 1.418(3) . ?
C17A C22A 1.392(3) . ?
C17A B1A 1.540(3) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.388(3) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.392(3) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.388(3) . ?
C21A C22A 1.407(3) . ?
C21A C23A 1.444(3) . ?
C23A C24A 1.428(3) . ?
C23A C28A 1.379(3) . ?
C24A C25A 1.394(3) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.366(3) . ?
C26A C27A 1.420(3) . ?
C27A C28A 1.384(3) . ?
C27A C29A 1.440(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.395(3) . ?
C29A C34A 1.411(3) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.373(3) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.399(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.375(3) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.385(3) . ?
C35A C36A 1.387(3) . ?
C35A C40A 1.384(3) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.388(3) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.382(4) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.362(4) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.393(3) . ?
C40A H40A 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
C11 O1 C1 122.00(16) . . ?
C15 N1 C24 130.22(16) . . ?
C22 N1 C15 120.93(17) . . ?
C22 N1 C24 108.64(15) . . ?
C26 N2 C34 108.34(16) . . ?
C26 N2 C35 125.20(18) . . ?
C34 N2 C35 126.15(17) . . ?
O1 C1 C2 114.35(18) . . ?
O1 C1 C6 123.39(19) . . ?
C2 C1 C6 122.24(19) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C7 119.64(19) . . ?
C5 C4 C3 116.81(19) . . ?
C5 C4 C7 123.49(19) . . ?
C4 C5 H5 117.8 . . ?
C4 C5 C6 124.30(19) . . ?
C6 C5 H5 117.8 . . ?
C1 C6 C5 115.19(19) . . ?
C1 C6 B1 117.94(18) . . ?
C5 C6 B1 126.84(18) . . ?
C4 C7 C9 107.7(2) . . ?
C8 C7 C4 111.2(2) . . ?
C8 C7 C9 109.2(2) . . ?
C10 C7 C4 112.44(19) . . ?
C10 C7 C8 107.6(2) . . ?
C10 C7 C9 108.6(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 C12 114.50(18) . . ?
O1 C11 C16 122.30(18) . . ?
C16 C11 C12 123.2(2) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 C11 117.6(2) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.1(2) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
N1 C15 C16 116.83(17) . . ?
C14 C15 N1 122.72(19) . . ?
C14 C15 C16 120.39(19) . . ?
C11 C16 C15 116.37(18) . . ?
C11 C16 B1 119.17(19) . . ?
C15 C16 B1 124.37(18) . . ?
C18 C17 B1 129.59(19) . . ?
C22 C17 C18 114.44(18) . . ?
C22 C17 B1 115.97(17) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 C17 122.3(2) . . ?
C19 C18 H18 118.8 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.32(19) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.87(19) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 C22 118.57(19) . . ?
C20 C21 C23 133.81(19) . . ?
C22 C21 C23 107.62(17) . . ?
C17 C22 N1 126.84(18) . . ?
C17 C22 C21 124.43(17) . . ?
C21 C22 N1 108.73(17) . . ?
C24 C23 C21 107.17(18) . . ?
C28 C23 C21 131.91(18) . . ?
C28 C23 C24 120.76(18) . . ?
N1 C24 C23 107.75(16) . . ?
C25 C24 N1 131.12(18) . . ?
C25 C24 C23 120.96(19) . . ?
C24 C25 H25 121.4 . . ?
C26 C25 C24 117.11(19) . . ?
C26 C25 H25 121.4 . . ?
N2 C26 C27 108.71(18) . . ?
C25 C26 N2 128.33(19) . . ?
C25 C26 C27 122.87(19) . . ?
C26 C27 C29 106.99(17) . . ?
C28 C27 C26 119.71(19) . . ?
C28 C27 C29 133.28(19) . . ?
C23 C28 C27 118.45(19) . . ?
C23 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C30 C29 C27 133.17(19) . . ?
C30 C29 C34 119.6(2) . . ?
C34 C29 C27 107.20(18) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.5(2) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(2) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 120.9 . . ?
C32 C33 C34 118.3(2) . . ?
C34 C33 H33 120.9 . . ?
N2 C34 C29 108.76(18) . . ?
C33 C34 N2 130.36(19) . . ?
C33 C34 C29 120.9(2) . . ?
C36 C35 N2 120.3(2) . . ?
C40 C35 N2 120.4(2) . . ?
C40 C35 C36 119.3(2) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(2) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.3(2) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(2) . . ?
C40 C39 H39 119.5 . . ?
C35 C40 C39 119.6(2) . . ?
C35 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C6 B1 C17 130.83(19) . . ?
C16 B1 C6 115.08(18) . . ?
C16 B1 C17 114.03(19) . . ?
C11A O1A C1A 121.83(16) . . ?
C15A N1A C22A 121.37(17) . . ?
C15A N1A C24A 129.96(17) . . ?
C22A N1A C24A 108.44(16) . . ?
C26A N2A C34A 108.13(16) . . ?
C26A N2A C35A 124.56(18) . . ?
C34A N2A C35A 126.16(18) . . ?
O1A C1A C2A 114.40(19) . . ?
O1A C1A C6A 123.7(2) . . ?
C2A C1A C6A 121.9(2) . . ?
C1A C2A H2A 120.3 . . ?
C3A C2A C1A 119.3(2) . . ?
C3A C2A H2A 120.3 . . ?
C2A C3A H3A 118.8 . . ?
C2A C3A C4A 122.3(2) . . ?
C4A C3A H3A 118.8 . . ?
C3A C4A C7A 119.6(2) . . ?
C5A C4A C3A 116.7(2) . . ?
C5A C4A C7A 123.7(2) . . ?
C4A C5A H5A 118.3 . . ?
C4A C5A C6A 123.5(2) . . ?
C6A C5A H5A 118.3 . . ?
C1A C6A C5A 116.1(2) . . ?
C1A C6A B1A 117.16(19) . . ?
C5A C6A B1A 126.76(19) . . ?
C4A C7A C8A 109.6(2) . . ?
C4A C7A C9A 110.0(2) . . ?
C8A C7A C9A 107.8(2) . . ?
C10A C7A C4A 112.02(19) . . ?
C10A C7A C8A 108.8(2) . . ?
C10A C7A C9A 108.5(2) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
O1A C11A C12A 115.08(18) . . ?
O1A C11A C16A 121.84(18) . . ?
C12A C11A C16A 123.0(2) . . ?
C11A C12A H12A 121.1 . . ?
C13A C12A C11A 117.7(2) . . ?
C13A C12A H12A 121.1 . . ?
C12A C13A H13A 118.9 . . ?
C14A C13A C12A 122.21(19) . . ?
C14A C13A H13A 118.9 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0(2) . . ?
C15A C14A H14A 120.0 . . ?
N1A C15A C16A 116.75(17) . . ?
C14A C15A N1A 123.33(19) . . ?
C14A C15A C16A 119.83(19) . . ?
C11A C16A C15A 116.98(18) . . ?
C11A C16A B1A 119.15(19) . . ?
C15A C16A B1A 123.81(18) . . ?
C18A C17A B1A 129.67(19) . . ?
C22A C17A C18A 114.75(19) . . ?
C22A C17A B1A 115.57(18) . . ?
C17A C18A H18A 119.0 . . ?
C19A C18A C17A 122.0(2) . . ?
C19A C18A H18A 119.0 . . ?
C18A C19A H19A 119.5 . . ?
C18A C19A C20A 121.00(19) . . ?
C20A C19A H19A 119.5 . . ?
C19A C20A H20A 120.3 . . ?
C21A C20A C19A 119.35(19) . . ?
C21A C20A H20A 120.3 . . ?
C20A C21A C22A 118.28(19) . . ?
C20A C21A C23A 134.4(2) . . ?
C22A C21A C23A 107.35(17) . . ?
N1A C22A C21A 109.04(18) . . ?
C17A C22A N1A 126.38(18) . . ?
C17A C22A C21A 124.57(18) . . ?
C24A C23A C21A 107.06(18) . . ?
C28A C23A C21A 132.57(19) . . ?
C28A C23A C24A 120.32(18) . . ?
N1A C24A C23A 108.00(17) . . ?
C25A C24A N1A 130.73(18) . . ?
C25A C24A C23A 121.19(19) . . ?
C24A C25A H25A 121.5 . . ?
C26A C25A C24A 117.05(19) . . ?
C26A C25A H25A 121.5 . . ?
N2A C26A C27A 108.97(18) . . ?
C25A C26A N2A 128.49(19) . . ?
C25A C26A C27A 122.40(19) . . ?
C26A C27A C29A 106.57(18) . . ?
C28A C27A C26A 120.0(2) . . ?
C28A C27A C29A 133.4(2) . . ?
C23A C28A C27A 118.70(19) . . ?
C23A C28A H28A 120.6 . . ?
C27A C28A H28A 120.6 . . ?
C30A C29A C27A 132.4(2) . . ?
C30A C29A C34A 119.7(2) . . ?
C34A C29A C27A 107.84(19) . . ?
C29A C30A H30A 120.4 . . ?
C31A C30A C29A 119.1(2) . . ?
C31A C30A H30A 120.4 . . ?
C30A C31A H31A 119.8 . . ?
C30A C31A C32A 120.4(2) . . ?
C32A C31A H31A 119.8 . . ?
C31A C32A H32A 119.2 . . ?
C33A C32A C31A 121.7(2) . . ?
C33A C32A H32A 119.2 . . ?
C32A C33A H33A 120.9 . . ?
C32A C33A C34A 118.1(2) . . ?
C34A C33A H33A 120.9 . . ?
N2A C34A C29A 108.48(18) . . ?
C33A C34A N2A 130.6(2) . . ?
C33A C34A C29A 120.9(2) . . ?
C36A C35A N2A 119.5(2) . . ?
C40A C35A N2A 121.6(2) . . ?
C40A C35A C36A 118.8(2) . . ?
C35A C36A H36A 119.9 . . ?
C35A C36A C37A 120.2(2) . . ?
C37A C36A H36A 119.9 . . ?
C36A C37A H37A 119.7 . . ?
C38A C37A C36A 120.6(2) . . ?
C38A C37A H37A 119.7 . . ?
C37A C38A H38A 120.5 . . ?
C39A C38A C37A 119.1(2) . . ?
C39A C38A H38A 120.5 . . ?
C38A C39A H39A 119.5 . . ?
C38A C39A C40A 121.1(2) . . ?
C40A C39A H39A 119.5 . . ?
C35A C40A C39A 120.1(2) . . ?
C35A C40A H40A 119.9 . . ?
C39A C40A H40A 119.9 . . ?
C6A B1A C17A 130.39(19) . . ?
C16A B1A C6A 115.31(18) . . ?
C16A B1A C17A 114.28(19) . . ?

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 178.1(2) . . . . ?
O1 C1 C6 C5 -179.4(2) . . . . ?
O1 C1 C6 B1 -1.1(4) . . . . ?
O1 C11 C12 C13 -177.1(2) . . . . ?
O1 C11 C16 C15 -179.7(2) . . . . ?
O1 C11 C16 B1 3.7(4) . . . . ?
N1 C15 C16 C11 178.0(2) . . . . ?
N1 C15 C16 B1 -5.5(3) . . . . ?
N1 C24 C25 C26 177.9(2) . . . . ?
N2 C26 C27 C28 179.8(2) . . . . ?
N2 C26 C27 C29 1.1(3) . . . . ?
N2 C35 C36 C37 178.7(2) . . . . ?
N2 C35 C40 C39 -179.9(2) . . . . ?
C1 O1 C11 C12 177.4(2) . . . . ?
C1 O1 C11 C16 -1.5(4) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C1 C6 B1 C16 3.0(3) . . . . ?
C1 C6 B1 C17 -173.8(3) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
C2 C1 C6 B1 177.3(3) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C2 C3 C4 C7 -176.6(3) . . . . ?
C3 C4 C5 C6 -2.2(4) . . . . ?
C3 C4 C7 C8 -54.9(3) . . . . ?
C3 C4 C7 C9 64.8(3) . . . . ?
C3 C4 C7 C10 -175.6(3) . . . . ?
C4 C5 C6 C1 2.4(4) . . . . ?
C4 C5 C6 B1 -175.7(3) . . . . ?
C5 C4 C7 C8 128.1(3) . . . . ?
C5 C4 C7 C9 -112.2(3) . . . . ?
C5 C4 C7 C10 7.4(4) . . . . ?
C5 C6 B1 C16 -178.9(2) . . . . ?
C5 C6 B1 C17 4.3(4) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C7 C4 C5 C6 174.8(2) . . . . ?
C11 O1 C1 C2 -178.4(2) . . . . ?
C11 O1 C1 C6 0.1(4) . . . . ?
C11 C12 C13 C14 -1.9(4) . . . . ?
C11 C16 B1 C6 -4.3(3) . . . . ?
C11 C16 B1 C17 173.1(2) . . . . ?
C12 C11 C16 C15 1.5(4) . . . . ?
C12 C11 C16 B1 -175.2(2) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C13 C14 C15 N1 -178.1(2) . . . . ?
C13 C14 C15 C16 4.9(4) . . . . ?
C14 C15 C16 C11 -4.8(3) . . . . ?
C14 C15 C16 B1 171.7(2) . . . . ?
C15 N1 C22 C17 -7.6(4) . . . . ?
C15 N1 C22 C21 172.0(2) . . . . ?
C15 N1 C24 C23 -172.4(2) . . . . ?
C15 N1 C24 C25 12.3(4) . . . . ?
C15 C16 B1 C6 179.3(2) . . . . ?
C15 C16 B1 C17 -3.3(3) . . . . ?
C16 C11 C12 C13 1.8(4) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C18 C17 C22 N1 178.1(2) . . . . ?
C18 C17 C22 C21 -1.5(4) . . . . ?
C18 C17 B1 C6 3.7(5) . . . . ?
C18 C17 B1 C16 -173.2(2) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C19 C20 C21 C22 -1.5(4) . . . . ?
C19 C20 C21 C23 178.3(3) . . . . ?
C20 C21 C22 N1 -177.2(2) . . . . ?
C20 C21 C22 C17 2.5(4) . . . . ?
C20 C21 C23 C24 178.7(3) . . . . ?
C20 C21 C23 C28 -6.0(5) . . . . ?
C21 C23 C24 N1 -0.4(3) . . . . ?
C21 C23 C24 C25 175.4(2) . . . . ?
C21 C23 C28 C27 -175.8(3) . . . . ?
C22 N1 C15 C14 -166.2(2) . . . . ?
C22 N1 C15 C16 11.0(3) . . . . ?
C22 N1 C24 C23 2.2(3) . . . . ?
C22 N1 C24 C25 -173.0(2) . . . . ?
C22 C17 C18 C19 -0.2(4) . . . . ?
C22 C17 B1 C6 -176.4(3) . . . . ?
C22 C17 B1 C16 6.8(3) . . . . ?
C22 C21 C23 C24 -1.5(3) . . . . ?
C22 C21 C23 C28 173.8(3) . . . . ?
C23 C21 C22 N1 2.9(3) . . . . ?
C23 C21 C22 C17 -177.4(2) . . . . ?
C23 C24 C25 C26 3.2(3) . . . . ?
C24 N1 C15 C14 7.9(4) . . . . ?
C24 N1 C15 C16 -174.9(2) . . . . ?
C24 N1 C22 C17 177.1(2) . . . . ?
C24 N1 C22 C21 -3.2(3) . . . . ?
C24 C23 C28 C27 -1.0(4) . . . . ?
C24 C25 C26 N2 179.4(2) . . . . ?
C24 C25 C26 C27 -4.4(4) . . . . ?
C25 C26 C27 C28 2.9(4) . . . . ?
C25 C26 C27 C29 -175.8(2) . . . . ?
C26 N2 C34 C29 0.6(3) . . . . ?
C26 N2 C34 C33 179.3(3) . . . . ?
C26 N2 C35 C36 -38.3(4) . . . . ?
C26 N2 C35 C40 142.0(3) . . . . ?
C26 C27 C28 C23 -0.1(4) . . . . ?
C26 C27 C29 C30 178.9(3) . . . . ?
C26 C27 C29 C34 -0.7(3) . . . . ?
C27 C29 C30 C31 179.5(3) . . . . ?
C27 C29 C34 N2 0.1(3) . . . . ?
C27 C29 C34 C33 -178.8(2) . . . . ?
C28 C23 C24 N1 -176.4(2) . . . . ?
C28 C23 C24 C25 -0.6(4) . . . . ?
C28 C27 C29 C30 0.5(5) . . . . ?
C28 C27 C29 C34 -179.2(3) . . . . ?
C29 C27 C28 C23 178.2(3) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C30 C29 C34 N2 -179.6(2) . . . . ?
C30 C29 C34 C33 1.5(4) . . . . ?
C30 C31 C32 C33 0.9(5) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C32 C33 C34 N2 -179.5(3) . . . . ?
C32 C33 C34 C29 -0.9(4) . . . . ?
C34 N2 C26 C25 175.6(3) . . . . ?
C34 N2 C26 C27 -1.0(3) . . . . ?
C34 N2 C35 C36 134.5(3) . . . . ?
C34 N2 C35 C40 -45.2(4) . . . . ?
C34 C29 C30 C31 -0.9(4) . . . . ?
C35 N2 C26 C25 -10.5(4) . . . . ?
C35 N2 C26 C27 172.9(2) . . . . ?
C35 N2 C34 C29 -173.2(2) . . . . ?
C35 N2 C34 C33 5.5(4) . . . . ?
C35 C36 C37 C38 1.5(4) . . . . ?
C36 C35 C40 C39 0.5(4) . . . . ?
C36 C37 C38 C39 -0.1(4) . . . . ?
C37 C38 C39 C40 -1.1(4) . . . . ?
C38 C39 C40 C35 0.9(4) . . . . ?
C40 C35 C36 C37 -1.7(4) . . . . ?
B1 C17 C18 C19 179.8(3) . . . . ?
B1 C17 C22 N1 -1.9(4) . . . . ?
B1 C17 C22 C21 178.5(2) . . . . ?
O1A C1A C2A C3A 177.8(3) . . . . ?
O1A C1A C6A C5A -175.8(2) . . . . ?
O1A C1A C6A B1A 4.7(4) . . . . ?
O1A C11A C12A C13A 176.0(2) . . . . ?
O1A C11A C16A C15A -179.0(2) . . . . ?
O1A C11A C16A B1A -1.7(4) . . . . ?
N1A C15A C16A C11A -178.6(2) . . . . ?
N1A C15A C16A B1A 4.2(4) . . . . ?
N1A C24A C25A C26A 178.2(2) . . . . ?
N2A C26A C27A C28A -179.7(2) . . . . ?
N2A C26A C27A C29A -0.7(3) . . . . ?
N2A C35A C36A C37A -177.3(2) . . . . ?
N2A C35A C40A C39A 179.1(2) . . . . ?
C1A O1A C11A C12A 176.7(2) . . . . ?
C1A O1A C11A C16A -5.3(4) . . . . ?
C1A C2A C3A C4A -0.7(5) . . . . ?
C1A C6A B1A C16A -10.7(3) . . . . ?
C1A C6A B1A C17A 167.7(3) . . . . ?
C2A C1A C6A C5A 5.2(4) . . . . ?
C2A C1A C6A B1A -174.4(3) . . . . ?
C2A C3A C4A C5A 2.1(4) . . . . ?
C2A C3A C4A C7A -179.2(3) . . . . ?
C3A C4A C5A C6A 0.2(4) . . . . ?
C3A C4A C7A C8A -59.7(3) . . . . ?
C3A C4A C7A C9A 58.6(3) . . . . ?
C3A C4A C7A C10A 179.4(3) . . . . ?
C4A C5A C6A C1A -3.7(4) . . . . ?
C4A C5A C6A B1A 175.7(3) . . . . ?
C5A C4A C7A C8A 118.9(3) . . . . ?
C5A C4A C7A C9A -122.7(3) . . . . ?
C5A C4A C7A C10A -1.9(4) . . . . ?
C5A C6A B1A C16A 169.9(2) . . . . ?
C5A C6A B1A C17A -11.8(5) . . . . ?
C6A C1A C2A C3A -3.1(4) . . . . ?
C7A C4A C5A C6A -178.4(2) . . . . ?
C11A O1A C1A C2A -177.2(2) . . . . ?
C11A O1A C1A C6A 3.7(4) . . . . ?
C11A C12A C13A C14A 1.5(4) . . . . ?
C11A C16A B1A C6A 9.4(3) . . . . ?
C11A C16A B1A C17A -169.3(2) . . . . ?
C12A C11A C16A C15A -1.1(4) . . . . ?
C12A C11A C16A B1A 176.2(2) . . . . ?
C12A C13A C14A C15A 2.2(4) . . . . ?
C13A C14A C15A N1A 178.2(2) . . . . ?
C13A C14A C15A C16A -5.3(4) . . . . ?
C14A C15A C16A C11A 4.7(3) . . . . ?
C14A C15A C16A B1A -172.4(2) . . . . ?
C15A N1A C22A C17A 7.4(4) . . . . ?
C15A N1A C22A C21A -171.6(2) . . . . ?
C15A N1A C24A C23A 171.8(2) . . . . ?
C15A N1A C24A C25A -11.2(4) . . . . ?
C15A C16A B1A C6A -173.5(2) . . . . ?
C15A C16A B1A C17A 7.8(4) . . . . ?
C16A C11A C12A C13A -2.0(4) . . . . ?
C17A C18A C19A C20A -0.6(4) . . . . ?
C18A C17A C22A N1A -175.5(2) . . . . ?
C18A C17A C22A C21A 3.3(4) . . . . ?
C18A C17A B1A C6A -9.2(5) . . . . ?
C18A C17A B1A C16A 169.2(2) . . . . ?
C18A C19A C20A C21A 1.8(4) . . . . ?
C19A C20A C21A C22A -0.5(4) . . . . ?
C19A C20A C21A C23A 179.0(3) . . . . ?
C20A C21A C22A N1A 176.8(2) . . . . ?
C20A C21A C22A C17A -2.2(4) . . . . ?
C20A C21A C23A C24A -178.3(3) . . . . ?
C20A C21A C23A C28A 4.4(5) . . . . ?
C21A C23A C24A N1A 0.9(3) . . . . ?
C21A C23A C24A C25A -176.4(2) . . . . ?
C21A C23A C28A C27A 178.6(3) . . . . ?
C22A N1A C15A C14A 164.4(2) . . . . ?
C22A N1A C15A C16A -12.1(3) . . . . ?
C22A N1A C24A C23A -2.6(3) . . . . ?
C22A N1A C24A C25A 174.3(2) . . . . ?
C22A C17A C18A C19A -1.9(4) . . . . ?
C22A C17A B1A C6A 169.4(3) . . . . ?
C22A C17A B1A C16A -12.2(3) . . . . ?
C22A C21A C23A C24A 1.2(3) . . . . ?
C22A C21A C23A C28A -176.2(3) . . . . ?
C23A C21A C22A N1A -2.8(3) . . . . ?
C23A C21A C22A C17A 178.2(2) . . . . ?
C23A C24A C25A C26A -5.2(3) . . . . ?
C24A N1A C15A C14A -9.4(4) . . . . ?
C24A N1A C15A C16A 174.1(2) . . . . ?
C24A N1A C22A C17A -177.6(2) . . . . ?
C24A N1A C22A C21A 3.4(3) . . . . ?
C24A C23A C28A C27A 1.6(4) . . . . ?
C24A C25A C26A N2A -178.5(2) . . . . ?
C24A C25A C26A C27A 6.4(4) . . . . ?
C25A C26A C27A C28A -3.8(4) . . . . ?
C25A C26A C27A C29A 175.3(2) . . . . ?
C26A N2A C34A C29A 0.8(3) . . . . ?
C26A N2A C34A C33A -178.1(3) . . . . ?
C26A N2A C35A C36A 29.6(4) . . . . ?
C26A N2A C35A C40A -150.5(2) . . . . ?
C26A C27A C28A C23A -0.4(4) . . . . ?
C26A C27A C29A C30A -179.7(3) . . . . ?
C26A C27A C29A C34A 1.2(3) . . . . ?
C27A C29A C30A C31A -178.3(3) . . . . ?
C27A C29A C34A N2A -1.2(3) . . . . ?
C27A C29A C34A C33A 177.8(3) . . . . ?
C28A C23A C24A N1A 178.6(2) . . . . ?
C28A C23A C24A C25A 1.3(4) . . . . ?
C28A C27A C29A C30A -0.8(5) . . . . ?
C28A C27A C29A C34A -180.0(3) . . . . ?
C29A C27A C28A C23A -179.2(3) . . . . ?
C29A C30A C31A C32A 0.0(5) . . . . ?
C30A C29A C34A N2A 179.5(2) . . . . ?
C30A C29A C34A C33A -1.5(4) . . . . ?
C30A C31A C32A C33A -0.3(5) . . . . ?
C31A C32A C33A C34A -0.4(4) . . . . ?
C32A C33A C34A N2A -180.0(3) . . . . ?
C32A C33A C34A C29A 1.2(4) . . . . ?
C34A N2A C26A C25A -175.7(2) . . . . ?
C34A N2A C26A C27A -0.1(3) . . . . ?
C34A N2A C35A C36A -136.7(3) . . . . ?
C34A N2A C35A C40A 43.2(4) . . . . ?
C34A C29A C30A C31A 0.8(4) . . . . ?
C35A N2A C26A C25A 15.9(4) . . . . ?
C35A N2A C26A C27A -168.4(2) . . . . ?
C35A N2A C34A C29A 168.9(2) . . . . ?
C35A N2A C34A C33A -10.0(4) . . . . ?
C35A C36A C37A C38A -2.4(4) . . . . ?
C36A C35A C40A C39A -1.0(4) . . . . ?
C36A C37A C38A C39A 0.1(4) . . . . ?
C37A C38A C39A C40A 1.7(4) . . . . ?
C38A C39A C40A C35A -1.3(4) . . . . ?
C40A C35A C36A C37A 2.8(4) . . . . ?
B1A C17A C18A C19A 176.8(3) . . . . ?
B1A C17A C22A N1A 5.7(4) . . . . ?
B1A C17A C22A C21A -175.5(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 1.654
_oxdiff_exptl_absorpt_empirical_full_min 0.735
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5564(14)
2 0.4436(14)

