# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_o-NAB-b
_database_code_depnum_ccdc_archive 'CCDC 2413338'
loop_
_audit_author_name
_audit_author_address
'yangbin xie'
;Lanzhou University
China
;
_audit_update_record             
;
2024-12-27 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;
_audit_creation_date             2024-05-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        o-NAB-β
_chemical_formula_moiety         '2(C H2 Cl2), C62 H58 B2'
_chemical_formula_sum            'C64 H62 B2 Cl4'
_chemical_formula_weight         994.55
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.46950(10)
_cell_length_b                   22.7720(3)
_cell_length_c                   31.9259(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.8880(10)
_cell_angle_gamma                90
_cell_volume                     6124.98(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18834
_cell_measurement_temperature    149.99(11)
_cell_measurement_theta_max      75.5340
_cell_measurement_theta_min      2.7550
_shelx_estimated_absorpt_T_max   0.752
_shelx_estimated_absorpt_T_min   0.612
_exptl_absorpt_coefficient_mu    2.014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            42389
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.129
_diffrn_reflns_theta_min         2.783
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00 -23.00   0.50    0.60    --  -45.30 -72.00  65.00   64
  2  ω   -103.00 -59.00   0.50    0.60    --  -45.30 -72.00  65.00   88
  3  ω    -63.00  28.00   0.50    0.60    --  -45.30  72.00-164.00  182
  4  ω     -3.00  22.00   0.50    0.60    --   45.30 -72.00  65.00   50
  5  ω    -92.00 -38.00   0.50    2.42    -- -100.00  72.00-164.00  108
  6  ω   -169.00 -77.00   0.50    2.42    -- -100.00 -72.00  65.00  184
  7  ω     44.00  78.00   0.50    2.42    --  109.64 -72.00  65.00   68
  8  ω    150.00 175.00   0.50    2.42    --  109.64  72.00-164.00   50
  9  ω    -31.00  24.00   0.50    0.60    --   45.30 -19.00 -90.00  110
 10  ω    -25.00   0.00   0.50    0.60    --   45.30 -19.00-120.00   50
 11  ω     45.00  70.00   0.50    0.60    --   45.30  72.00-164.00   50
 12  ω    -23.00  18.00   0.50    0.60    --   45.30 -19.00  60.00   82
 13  ω   -173.00-106.00   0.50    2.42    -- -100.00 -45.00 150.00  134
 14  ω    -53.00 -27.00   0.50    2.42    -- -100.00  45.00  60.00   52
 15  ω    -54.00 -26.00   0.50    2.42    -- -100.00  45.00 -30.00   56
 16  ω    -71.00 -26.00   0.50    2.42    -- -100.00  61.00   0.00   90
 17  ω   -142.00 -77.00   0.50    2.42    -- -100.00 -15.00 120.00  130
 18  ω   -177.00-149.00   0.50    2.42    -- -100.00 -15.00 120.00   56
 19  ω    -53.00 -25.00   0.50    2.42    -- -100.00  45.00 150.00   56
 20  ω     37.00  68.00   0.50    2.42    --  109.64 -61.00   0.00   62
 21  ω     36.00  67.00   0.50    2.42    --  109.64 -61.00-150.00   62
 22  ω     36.00  61.00   0.50    2.42    --  109.64 -61.00 120.00   50
 23  ω     56.00 100.00   0.50    2.42    --  109.64-125.00 -30.00   88
 24  ω     43.00  68.00   0.50    2.42    --  109.64 -61.00  90.00   50
 25  ω     38.00  92.00   0.50    2.42    --  109.64 -94.00 -90.00  108
 26  ω     68.00  95.00   0.50    2.42    --  109.64 -94.00 120.00   54
 27  ω     38.00  64.00   0.50    2.42    --  109.64 -94.00 120.00   52
 28  ω     81.00 129.00   0.50    2.42    --  109.64 125.00  30.00   96
 29  ω     43.00  68.00   0.50    2.42    --  109.64 -61.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1480890000
_diffrn_orient_matrix_UB_12      -0.0356291000
_diffrn_orient_matrix_UB_13      0.0165084000
_diffrn_orient_matrix_UB_21      0.0271554000
_diffrn_orient_matrix_UB_22      0.0413152000
_diffrn_orient_matrix_UB_23      0.0383130000
_diffrn_orient_matrix_UB_31      -0.1039231000
_diffrn_orient_matrix_UB_32      -0.0399513000
_diffrn_orient_matrix_UB_33      0.0247698000
_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                9923
_reflns_number_total             11898
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.797
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.345
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         11898
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0962
_refine_ls_restrained_S_all      1.345
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3026
_refine_ls_wR_factor_ref         0.3137
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B), C63(H63A,H63B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16),
 C17(H17), C21(H21), C23(H23), C30(H30), C32(H32), C41(H41), C42(H42), C43(H43),
  C44(H44), C47(H47), C49(H49), C55(H55), C57(H57)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C61(H61A,H61B,H61C)
;
_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
Cl1 Cl 0.25665(17) 0.00240(7) 0.34760(5) 0.1086(5) Uani 1 1 d . . . . .
Cl2 Cl 0.02435(17) -0.02811(8) 0.40331(4) 0.1130(5) Uani 1 1 d . . . . .
C62 C 0.0687(7) 0.0114(3) 0.35906(19) 0.1083(19) Uani 1 1 d . . . . .
H62A H -0.004591 -0.001107 0.334513 0.130 Uiso 1 1 calc R U . . .
H62B H 0.049806 0.053630 0.363879 0.130 Uiso 1 1 calc R U . . .
Cl3 Cl 0.49102(18) 0.47860(6) 0.40905(5) 0.1079(4) Uani 1 1 d . . . . .
Cl4 Cl 0.64667(15) 0.43069(6) 0.48615(5) 0.1067(5) Uani 1 1 d . . . . .
C63 C 0.4712(4) 0.43440(14) 0.45244(13) 0.0642(8) Uani 1 1 d . . . . .
H63A H 0.440347 0.394333 0.442735 0.077 Uiso 1 1 calc R U . . .
H63B H 0.385419 0.450130 0.468080 0.077 Uiso 1 1 calc R U . . .
C00L C 0.7928(3) 0.15126(10) 0.44125(7) 0.0356(5) Uani 1 1 d . . . . .
C1 C 0.7183(3) 0.07319(10) 0.23708(8) 0.0385(5) Uani 1 1 d . . . . .
C2 C 0.7746(4) 0.04600(13) 0.20258(8) 0.0513(7) Uani 1 1 d . . . . .
H2 H 0.786162 0.068458 0.178007 0.062 Uiso 1 1 calc R U . . .
C3 C 0.8146(4) -0.01365(13) 0.20312(10) 0.0588(8) Uani 1 1 d . . . . .
H3 H 0.858771 -0.030654 0.179786 0.071 Uiso 1 1 calc R U . . .
C4 C 0.7901(4) -0.04726(11) 0.23708(10) 0.0523(7) Uani 1 1 d . . . . .
H4 H 0.811788 -0.088174 0.236567 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7331(3) -0.02220(11) 0.27311(9) 0.0440(6) Uani 1 1 d . . . . .
C6 C 0.7039(4) -0.05766(11) 0.30767(10) 0.0525(7) Uani 1 1 d . . . . .
H6 H 0.717324 -0.098988 0.306005 0.063 Uiso 1 1 calc R U . . .
C7 C 0.6572(4) -0.03379(14) 0.34316(11) 0.0596(8) Uani 1 1 d . . . . .
H7 H 0.635507 -0.058379 0.365916 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6407(4) 0.02735(13) 0.34638(9) 0.0510(7) Uani 1 1 d . . . . .
H8 H 0.611561 0.043709 0.371852 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6658(3) 0.06416(10) 0.31352(8) 0.0374(5) Uani 1 1 d . . . . .
C10 C 0.7043(3) 0.03951(10) 0.27469(7) 0.0366(5) Uani 1 1 d . . . . .
C11 C 0.6633(3) 0.13239(11) 0.23222(7) 0.0384(5) Uani 1 1 d . . . . .
C12 C 0.6070(3) 0.17977(10) 0.22372(7) 0.0359(5) Uani 1 1 d . . . . .
C13 C 0.5392(3) 0.23730(10) 0.21718(7) 0.0343(5) Uani 1 1 d . . . . .
C14 C 0.4575(3) 0.26196(12) 0.24916(8) 0.0422(6) Uani 1 1 d . . . . .
H14 H 0.446127 0.240282 0.274096 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3940(3) 0.31757(12) 0.24428(9) 0.0460(6) Uani 1 1 d . . . . .
H15 H 0.335640 0.333412 0.265501 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4141(3) 0.35028(11) 0.20920(9) 0.0447(6) Uani 1 1 d . . . . .
H16 H 0.370810 0.388719 0.206262 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4984(3) 0.32688(10) 0.17783(8) 0.0387(5) Uani 1 1 d . . . . .
H17 H 0.514853 0.350284 0.154028 0.046 Uiso 1 1 calc R U . . .
C18 C 0.5597(3) 0.26945(10) 0.18058(7) 0.0334(5) Uani 1 1 d . . . . .
C19 C 0.7634(3) 0.28494(9) 0.12257(7) 0.0331(5) Uani 1 1 d . . . . .
C20 C 0.7357(3) 0.30570(10) 0.08084(7) 0.0374(5) Uani 1 1 d . . . . .
C21 C 0.8528(4) 0.33780(11) 0.06359(8) 0.0428(6) Uani 1 1 d . . . . .
H21 H 0.832792 0.351715 0.035499 0.051 Uiso 1 1 calc R U . . .
C22 C 0.9985(3) 0.35022(10) 0.08616(9) 0.0437(6) Uani 1 1 d . . . . .
C23 C 1.0238(3) 0.33126(10) 0.12744(8) 0.0397(5) Uani 1 1 d . . . . .
H23 H 1.121515 0.340353 0.143437 0.048 Uiso 1 1 calc R U . . .
C24 C 0.9099(3) 0.29918(10) 0.14628(8) 0.0358(5) Uani 1 1 d . . . . .
C25 C 0.5792(4) 0.29492(13) 0.05453(8) 0.0474(6) Uani 1 1 d . . . . .
H25A H 0.509170 0.272020 0.070903 0.071 Uiso 1 1 calc R U . . .
H25B H 0.598177 0.273148 0.029050 0.071 Uiso 1 1 calc R U . . .
H25C H 0.528911 0.332633 0.046615 0.071 Uiso 1 1 calc R U . . .
C26 C 1.1253(4) 0.38407(14) 0.06658(11) 0.0616(8) Uani 1 1 d . . . . .
H26A H 1.129041 0.424426 0.077291 0.092 Uiso 1 1 calc R U . . .
H26B H 1.100813 0.384586 0.035907 0.092 Uiso 1 1 calc R U . . .
H26C H 1.228471 0.365176 0.073822 0.092 Uiso 1 1 calc R U . . .
C27 C 0.9468(3) 0.27920(12) 0.19104(8) 0.0443(6) Uani 1 1 d . . . . .
H27A H 0.892511 0.304757 0.209682 0.066 Uiso 1 1 calc R U . . .
H27B H 1.061621 0.281135 0.198879 0.066 Uiso 1 1 calc R U . . .
H27C H 0.910306 0.238673 0.193770 0.066 Uiso 1 1 calc R U . . .
C28 C 0.5909(3) 0.18280(10) 0.12205(7) 0.0323(5) Uani 1 1 d . . . . .
C29 C 0.4302(3) 0.16567(11) 0.11505(7) 0.0370(5) Uani 1 1 d . . . . .
C30 C 0.3892(3) 0.11087(12) 0.09681(8) 0.0420(5) Uani 1 1 d . . . . .
H30 H 0.280331 0.100553 0.091483 0.050 Uiso 1 1 calc R U . . .
C31 C 0.5040(3) 0.07141(11) 0.08638(8) 0.0409(5) Uani 1 1 d . . . . .
C32 C 0.6612(3) 0.08851(11) 0.09300(8) 0.0385(5) Uani 1 1 d . . . . .
H32 H 0.740821 0.062263 0.085522 0.046 Uiso 1 1 calc R U . . .
C33 C 0.7071(3) 0.14290(10) 0.11027(7) 0.0335(5) Uani 1 1 d . . . . .
C34 C 0.2958(3) 0.20519(14) 0.12463(10) 0.0490(6) Uani 1 1 d . . . . .
H34A H 0.288890 0.205835 0.155080 0.073 Uiso 1 1 calc R U . . .
H34B H 0.195893 0.190374 0.110255 0.073 Uiso 1 1 calc R U . . .
H34C H 0.315124 0.245053 0.114779 0.073 Uiso 1 1 calc R U . . .
C35 C 0.4595(4) 0.01218(12) 0.06716(11) 0.0560(7) Uani 1 1 d . . . . .
H35A H 0.353923 0.000918 0.074365 0.084 Uiso 1 1 calc R U . . .
H35B H 0.537362 -0.017255 0.078175 0.084 Uiso 1 1 calc R U . . .
H35C H 0.458351 0.014524 0.036475 0.084 Uiso 1 1 calc R U . . .
C36 C 0.8832(3) 0.15561(11) 0.11656(8) 0.0420(6) Uani 1 1 d . . . . .
H36A H 0.906484 0.190393 0.100191 0.063 Uiso 1 1 calc R U . . .
H36B H 0.941896 0.121852 0.107091 0.063 Uiso 1 1 calc R U . . .
H36C H 0.915371 0.162833 0.146484 0.063 Uiso 1 1 calc R U . . .
C37 C 0.6703(3) 0.12617(11) 0.32187(7) 0.0372(5) Uani 1 1 d . . . . .
C38 C 0.6891(3) 0.17567(11) 0.33405(7) 0.0365(5) Uani 1 1 d . . . . .
C39 C 0.7225(3) 0.23626(10) 0.34409(7) 0.0357(5) Uani 1 1 d . . . . .
C40 C 0.6741(3) 0.26346(10) 0.38027(7) 0.0337(5) Uani 1 1 d . . . . .
C41 C 0.7112(3) 0.32288(10) 0.38647(8) 0.0404(5) Uani 1 1 d . . . . .
H41 H 0.677086 0.342573 0.410180 0.049 Uiso 1 1 calc R U . . .
C42 C 0.7967(3) 0.35390(11) 0.35877(10) 0.0473(6) Uani 1 1 d . . . . .
H42 H 0.823026 0.393958 0.364073 0.057 Uiso 1 1 calc R U . . .
C43 C 0.8430(3) 0.32639(12) 0.32376(9) 0.0451(6) Uani 1 1 d . . . . .
H43 H 0.902272 0.347434 0.304997 0.054 Uiso 1 1 calc R U . . .
C44 C 0.8040(3) 0.26842(12) 0.31566(8) 0.0416(5) Uani 1 1 d . . . . .
H44 H 0.832350 0.250225 0.290730 0.050 Uiso 1 1 calc R U . . .
C45 C 0.6314(3) 0.16720(10) 0.43058(7) 0.0339(5) Uani 1 1 d . . . . .
C46 C 0.5147(3) 0.12422(11) 0.43632(8) 0.0403(5) Uani 1 1 d . . . . .
C47 C 0.5596(3) 0.06904(11) 0.45146(9) 0.0438(6) Uani 1 1 d . . . . .
H47 H 0.479340 0.040602 0.454360 0.053 Uiso 1 1 calc R U . . .
C48 C 0.7163(3) 0.05360(11) 0.46253(8) 0.0435(6) Uani 1 1 d . . . . .
C49 C 0.8313(3) 0.09586(11) 0.45775(7) 0.0395(5) Uani 1 1 d . . . . .
H49 H 0.939430 0.086705 0.465989 0.047 Uiso 1 1 calc R U . . .
C50 C 0.3396(4) 0.13606(14) 0.42553(13) 0.0634(9) Uani 1 1 d . . . . .
H50A H 0.307603 0.169283 0.442249 0.095 Uiso 1 1 calc R U . . .
H50B H 0.278692 0.101144 0.431853 0.095 Uiso 1 1 calc R U . . .
H50C H 0.319033 0.145421 0.395508 0.095 Uiso 1 1 calc R U . . .
C51 C 0.7607(4) -0.00639(13) 0.48037(11) 0.0586(8) Uani 1 1 d . . . . .
H51A H 0.861817 -0.018741 0.470779 0.088 Uiso 1 1 calc R U . . .
H51B H 0.677775 -0.034719 0.470680 0.088 Uiso 1 1 calc R U . . .
H51C H 0.771222 -0.004563 0.511195 0.088 Uiso 1 1 calc R U . . .
C52 C 0.9278(3) 0.19325(12) 0.43681(9) 0.0444(6) Uani 1 1 d . . . . .
H52A H 0.947436 0.195765 0.407142 0.067 Uiso 1 1 calc R U . . .
H52B H 1.023669 0.179049 0.453554 0.067 Uiso 1 1 calc R U . . .
H52C H 0.900047 0.232201 0.446851 0.067 Uiso 1 1 calc R U . . .
C53 C 0.4504(3) 0.26680(10) 0.43391(7) 0.0347(5) Uani 1 1 d . . . . .
C54 C 0.3155(3) 0.28567(11) 0.40734(8) 0.0381(5) Uani 1 1 d . . . . .
C55 C 0.1907(3) 0.31379(10) 0.42456(8) 0.0374(5) Uani 1 1 d . . . . .
H55 H 0.100762 0.325851 0.406370 0.045 Uiso 1 1 calc R U . . .
C56 C 0.1939(3) 0.32461(10) 0.46709(8) 0.0380(5) Uani 1 1 d . . . . .
C57 C 0.3289(3) 0.30721(11) 0.49319(7) 0.0388(5) Uani 1 1 d . . . . .
H57 H 0.334424 0.315187 0.522508 0.047 Uiso 1 1 calc R U . . .
C58 C 0.4549(3) 0.27860(10) 0.47732(7) 0.0349(5) Uani 1 1 d . . . . .
C59 C 0.3009(3) 0.27508(15) 0.36047(9) 0.0525(7) Uani 1 1 d . . . . .
H59A H 0.371206 0.302071 0.347311 0.079 Uiso 1 1 calc R U . . .
H59B H 0.190898 0.281804 0.348709 0.079 Uiso 1 1 calc R U . . .
H59C H 0.331030 0.234481 0.354937 0.079 Uiso 1 1 calc R U . . .
C60 C 0.0573(3) 0.35486(13) 0.48487(9) 0.0489(6) Uani 1 1 d . . . . .
H60A H 0.039147 0.336734 0.511799 0.073 Uiso 1 1 calc R U . . .
H60B H -0.038576 0.350967 0.465087 0.073 Uiso 1 1 calc R U . . .
H60C H 0.082366 0.396558 0.489274 0.073 Uiso 1 1 calc R U . . .
C61 C 0.6001(3) 0.26365(12) 0.50735(8) 0.0438(6) Uani 1 1 d . . . . .
H61A H 0.629450 0.222543 0.503422 0.066 Uiso 1 1 calc R U . . .
H61B H 0.575969 0.269590 0.536425 0.066 Uiso 1 1 calc R U . . .
H61C H 0.688465 0.289168 0.501587 0.066 Uiso 1 1 calc R U . . .
B1 B 0.6392(3) 0.24436(11) 0.14203(8) 0.0326(5) Uani 1 1 d . . . . .
B2 B 0.5858(3) 0.23095(12) 0.41460(8) 0.0334(5) 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
Cl1 C62 1.682(7) . ?
Cl2 C62 1.747(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
Cl3 C63 1.734(4) . ?
Cl4 C63 1.745(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C00L C45 1.422(3) . ?
C00L C49 1.393(3) . ?
C00L C52 1.509(4) . ?
C1 C2 1.390(4) . ?
C1 C10 1.440(3) . ?
C1 C11 1.429(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.360(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(4) . ?
C5 C6 1.409(4) . ?
C5 C10 1.428(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.352(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.404(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(4) . ?
C9 C10 1.429(3) . ?
C9 C37 1.437(3) . ?
C11 C12 1.200(4) . ?
C12 C13 1.437(3) . ?
C13 C14 1.408(4) . ?
C13 C18 1.405(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.407(3) . ?
C18 B1 1.570(4) . ?
C19 C20 1.410(3) . ?
C19 C24 1.423(3) . ?
C19 B1 1.575(3) . ?
C20 C21 1.391(4) . ?
C20 C25 1.515(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(4) . ?
C22 C23 1.383(4) . ?
C22 C26 1.509(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(4) . ?
C24 C27 1.502(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.411(3) . ?
C28 C33 1.419(3) . ?
C28 B1 1.577(3) . ?
C29 C30 1.406(4) . ?
C29 C34 1.507(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(4) . ?
C31 C32 1.382(4) . ?
C31 C35 1.514(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(3) . ?
C33 C36 1.512(3) . ?
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 . ?
C37 C38 1.198(4) . ?
C38 C39 1.438(3) . ?
C39 C40 1.408(3) . ?
C39 C44 1.402(4) . ?
C40 C41 1.399(3) . ?
C40 B2 1.574(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.373(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.416(4) . ?
C45 B2 1.574(3) . ?
C46 C47 1.385(4) . ?
C46 C50 1.512(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(4) . ?
C48 C49 1.389(4) . ?
C48 C51 1.513(4) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.418(3) . ?
C53 C58 1.408(3) . ?
C53 B2 1.583(3) . ?
C54 C55 1.396(4) . ?
C54 C59 1.508(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(4) . ?
C56 C57 1.401(4) . ?
C56 C60 1.507(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.389(4) . ?
C58 C61 1.518(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
Cl1 C62 Cl2 113.6(3) . . ?
Cl1 C62 H62A 108.9 . . ?
Cl1 C62 H62B 108.9 . . ?
Cl2 C62 H62A 108.9 . . ?
Cl2 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
Cl3 C63 Cl4 112.0(2) . . ?
Cl3 C63 H63A 109.2 . . ?
Cl3 C63 H63B 109.2 . . ?
Cl4 C63 H63A 109.2 . . ?
Cl4 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C45 C00L C52 122.4(2) . . ?
C49 C00L C45 120.3(2) . . ?
C49 C00L C52 117.3(2) . . ?
C2 C1 C10 119.2(2) . . ?
C2 C1 C11 117.9(2) . . ?
C11 C1 C10 122.6(2) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.7(3) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C10 120.0(2) . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 C10 119.5(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C10 119.3(2) . . ?
C8 C9 C37 117.4(2) . . ?
C10 C9 C37 122.9(2) . . ?
C5 C10 C1 117.7(2) . . ?
C5 C10 C9 118.2(2) . . ?
C9 C10 C1 124.1(2) . . ?
C12 C11 C1 172.0(2) . . ?
C11 C12 C13 175.3(2) . . ?
C14 C13 C12 118.5(2) . . ?
C18 C13 C12 121.0(2) . . ?
C18 C13 C14 120.5(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(2) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 117.4(2) . . ?
C13 C18 B1 124.2(2) . . ?
C17 C18 B1 118.3(2) . . ?
C20 C19 C24 118.5(2) . . ?
C20 C19 B1 121.1(2) . . ?
C24 C19 B1 120.3(2) . . ?
C19 C20 C25 121.4(2) . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 C25 119.0(2) . . ?
C20 C21 H21 118.9 . . ?
C20 C21 C22 122.2(2) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C26 121.3(3) . . ?
C23 C22 C21 118.2(2) . . ?
C23 C22 C26 120.5(3) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 121.9(2) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C27 121.5(2) . . ?
C23 C24 C19 119.6(2) . . ?
C23 C24 C27 118.9(2) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 117.7(2) . . ?
C29 C28 B1 121.1(2) . . ?
C33 C28 B1 121.2(2) . . ?
C28 C29 C34 122.6(2) . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 C34 117.0(2) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(2) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C35 121.5(2) . . ?
C32 C31 C30 117.9(2) . . ?
C32 C31 C35 120.6(2) . . ?
C31 C32 H32 118.8 . . ?
C31 C32 C33 122.4(2) . . ?
C33 C32 H32 118.8 . . ?
C28 C33 C36 123.0(2) . . ?
C32 C33 C28 120.0(2) . . ?
C32 C33 C36 117.0(2) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 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 . . ?
C38 C37 C9 170.2(2) . . ?
C37 C38 C39 172.7(3) . . ?
C40 C39 C38 122.5(2) . . ?
C44 C39 C38 117.1(2) . . ?
C44 C39 C40 120.4(2) . . ?
C39 C40 B2 124.3(2) . . ?
C41 C40 C39 117.5(2) . . ?
C41 C40 B2 118.2(2) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.7(2) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(2) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.2(2) . . ?
C43 C44 H44 119.9 . . ?
C00L C45 B2 120.7(2) . . ?
C46 C45 C00L 117.3(2) . . ?
C46 C45 B2 121.9(2) . . ?
C45 C46 C50 121.9(2) . . ?
C47 C46 C45 120.2(2) . . ?
C47 C46 C50 117.9(2) . . ?
C46 C47 H47 118.6 . . ?
C48 C47 C46 122.8(2) . . ?
C48 C47 H47 118.6 . . ?
C47 C48 C49 117.5(2) . . ?
C47 C48 C51 121.4(3) . . ?
C49 C48 C51 121.1(3) . . ?
C00L C49 H49 119.0 . . ?
C48 C49 C00L 122.0(2) . . ?
C48 C49 H49 119.0 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C00L C52 H52A 109.5 . . ?
C00L C52 H52B 109.5 . . ?
C00L C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 B2 119.6(2) . . ?
C58 C53 C54 118.0(2) . . ?
C58 C53 B2 122.3(2) . . ?
C53 C54 C59 121.6(2) . . ?
C55 C54 C53 120.0(2) . . ?
C55 C54 C59 118.4(2) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 C54 122.1(2) . . ?
C56 C55 H55 119.0 . . ?
C55 C56 C57 117.9(2) . . ?
C55 C56 C60 121.0(2) . . ?
C57 C56 C60 121.1(2) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 C56 121.8(2) . . ?
C58 C57 H57 119.1 . . ?
C53 C58 C61 121.1(2) . . ?
C57 C58 C53 120.3(2) . . ?
C57 C58 C61 118.5(2) . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C18 B1 C19 116.95(19) . . ?
C18 B1 C28 121.7(2) . . ?
C19 B1 C28 121.2(2) . . ?
C40 B2 C53 116.3(2) . . ?
C45 B2 C40 122.8(2) . . ?
C45 B2 C53 120.9(2) . . ?

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
C00L C45 C46 C47 -0.5(4) . . . . ?
C00L C45 C46 C50 -179.3(3) . . . . ?
C00L C45 B2 C40 45.8(3) . . . . ?
C00L C45 B2 C53 -132.0(2) . . . . ?
C1 C2 C3 C4 3.8(5) . . . . ?
C2 C1 C10 C5 -6.6(4) . . . . ?
C2 C1 C10 C9 172.4(3) . . . . ?
C2 C3 C4 C5 -3.6(5) . . . . ?
C3 C4 C5 C6 178.2(3) . . . . ?
C3 C4 C5 C10 -1.7(4) . . . . ?
C4 C5 C6 C7 176.5(3) . . . . ?
C4 C5 C10 C1 6.8(4) . . . . ?
C4 C5 C10 C9 -172.3(2) . . . . ?
C5 C6 C7 C8 -1.5(5) . . . . ?
C6 C5 C10 C1 -173.2(2) . . . . ?
C6 C5 C10 C9 7.8(4) . . . . ?
C6 C7 C8 C9 2.3(5) . . . . ?
C7 C8 C9 C10 2.2(4) . . . . ?
C7 C8 C9 C37 -170.6(3) . . . . ?
C8 C9 C10 C1 173.9(3) . . . . ?
C8 C9 C10 C5 -7.1(4) . . . . ?
C10 C1 C2 C3 1.5(4) . . . . ?
C10 C5 C6 C7 -3.5(4) . . . . ?
C11 C1 C2 C3 -173.1(3) . . . . ?
C11 C1 C10 C5 167.7(2) . . . . ?
C11 C1 C10 C9 -13.3(4) . . . . ?
C12 C13 C14 C15 178.6(2) . . . . ?
C12 C13 C18 C17 -176.0(2) . . . . ?
C12 C13 C18 B1 6.9(3) . . . . ?
C13 C14 C15 C16 -2.3(4) . . . . ?
C13 C18 B1 C19 -135.2(2) . . . . ?
C13 C18 B1 C28 47.9(3) . . . . ?
C14 C13 C18 C17 1.2(3) . . . . ?
C14 C13 C18 B1 -175.9(2) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C15 C16 C17 C18 2.0(4) . . . . ?
C16 C17 C18 C13 -2.9(4) . . . . ?
C16 C17 C18 B1 174.4(2) . . . . ?
C17 C18 B1 C19 47.7(3) . . . . ?
C17 C18 B1 C28 -129.2(2) . . . . ?
C18 C13 C14 C15 1.4(4) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C19 C24 C23 -2.2(3) . . . . ?
C20 C19 C24 C27 179.3(2) . . . . ?
C20 C19 B1 C18 -116.6(2) . . . . ?
C20 C19 B1 C28 60.3(3) . . . . ?
C20 C21 C22 C23 -2.0(4) . . . . ?
C20 C21 C22 C26 178.7(2) . . . . ?
C21 C22 C23 C24 1.7(4) . . . . ?
C22 C23 C24 C19 0.4(3) . . . . ?
C22 C23 C24 C27 179.0(2) . . . . ?
C24 C19 C20 C21 1.9(3) . . . . ?
C24 C19 C20 C25 -176.8(2) . . . . ?
C24 C19 B1 C18 66.4(3) . . . . ?
C24 C19 B1 C28 -116.7(2) . . . . ?
C25 C20 C21 C22 178.9(2) . . . . ?
C26 C22 C23 C24 -179.1(2) . . . . ?
C28 C29 C30 C31 2.0(4) . . . . ?
C29 C28 C33 C32 -0.9(3) . . . . ?
C29 C28 C33 C36 -179.2(2) . . . . ?
C29 C28 B1 C18 43.2(3) . . . . ?
C29 C28 B1 C19 -133.5(2) . . . . ?
C29 C30 C31 C32 -2.4(4) . . . . ?
C29 C30 C31 C35 179.4(3) . . . . ?
C30 C31 C32 C33 1.2(4) . . . . ?
C31 C32 C33 C28 0.5(4) . . . . ?
C31 C32 C33 C36 178.9(2) . . . . ?
C33 C28 C29 C30 -0.3(3) . . . . ?
C33 C28 C29 C34 -177.5(2) . . . . ?
C33 C28 B1 C18 -137.2(2) . . . . ?
C33 C28 B1 C19 46.1(3) . . . . ?
C34 C29 C30 C31 179.4(2) . . . . ?
C35 C31 C32 C33 179.4(2) . . . . ?
C37 C9 C10 C1 -13.7(4) . . . . ?
C37 C9 C10 C5 165.3(2) . . . . ?
C38 C39 C40 C41 -179.1(2) . . . . ?
C38 C39 C40 B2 2.7(4) . . . . ?
C38 C39 C44 C43 -178.6(2) . . . . ?
C39 C40 C41 C42 -1.9(4) . . . . ?
C39 C40 B2 C45 40.6(3) . . . . ?
C39 C40 B2 C53 -141.5(2) . . . . ?
C40 C39 C44 C43 2.6(4) . . . . ?
C40 C41 C42 C43 1.8(4) . . . . ?
C41 C40 B2 C45 -137.6(2) . . . . ?
C41 C40 B2 C53 40.3(3) . . . . ?
C41 C42 C43 C44 0.6(4) . . . . ?
C42 C43 C44 C39 -2.8(4) . . . . ?
C44 C39 C40 C41 -0.3(3) . . . . ?
C44 C39 C40 B2 -178.5(2) . . . . ?
C45 C00L C49 C48 3.1(4) . . . . ?
C45 C46 C47 C48 1.6(4) . . . . ?
C46 C45 B2 C40 -136.4(2) . . . . ?
C46 C45 B2 C53 45.8(3) . . . . ?
C46 C47 C48 C49 -0.4(4) . . . . ?
C46 C47 C48 C51 177.9(3) . . . . ?
C47 C48 C49 C00L -2.0(4) . . . . ?
C49 C00L C45 C46 -1.8(3) . . . . ?
C49 C00L C45 B2 176.1(2) . . . . ?
C50 C46 C47 C48 -179.6(3) . . . . ?
C51 C48 C49 C00L 179.8(2) . . . . ?
C52 C00L C45 C46 -179.6(2) . . . . ?
C52 C00L C45 B2 -1.7(3) . . . . ?
C52 C00L C49 C48 -179.0(2) . . . . ?
C53 C54 C55 C56 0.6(4) . . . . ?
C54 C53 C58 C57 0.9(3) . . . . ?
C54 C53 C58 C61 -175.7(2) . . . . ?
C54 C53 B2 C40 61.9(3) . . . . ?
C54 C53 B2 C45 -120.2(2) . . . . ?
C54 C55 C56 C57 0.9(4) . . . . ?
C54 C55 C56 C60 -179.8(2) . . . . ?
C55 C56 C57 C58 -1.6(4) . . . . ?
C56 C57 C58 C53 0.7(4) . . . . ?
C56 C57 C58 C61 177.3(2) . . . . ?
C58 C53 C54 C55 -1.5(4) . . . . ?
C58 C53 C54 C59 179.8(2) . . . . ?
C58 C53 B2 C40 -121.1(2) . . . . ?
C58 C53 B2 C45 56.8(3) . . . . ?
C59 C54 C55 C56 179.3(3) . . . . ?
C60 C56 C57 C58 179.2(2) . . . . ?
B1 C19 C20 C21 -175.2(2) . . . . ?
B1 C19 C20 C25 6.1(3) . . . . ?
B1 C19 C24 C23 174.9(2) . . . . ?
B1 C19 C24 C27 -3.6(3) . . . . ?
B1 C28 C29 C30 179.3(2) . . . . ?
B1 C28 C29 C34 2.1(4) . . . . ?
B1 C28 C33 C32 179.4(2) . . . . ?
B1 C28 C33 C36 1.1(3) . . . . ?
B2 C40 C41 C42 176.4(2) . . . . ?
B2 C45 C46 C47 -178.4(2) . . . . ?
B2 C45 C46 C50 2.9(4) . . . . ?
B2 C53 C54 C55 175.6(2) . . . . ?
B2 C53 C54 C59 -3.1(4) . . . . ?
B2 C53 C58 C57 -176.2(2) . . . . ?
B2 C53 C58 C61 7.3(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.581 0.250 496.6 115.0 ?
2 -0.250 0.268 0.750 496.6 115.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.443
_oxdiff_exptl_absorpt_empirical_full_min 0.226
####################################################################### 
# 
# 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_m-NAB
_database_code_depnum_ccdc_archive 'CCDC 2413344'
loop_
_audit_author_name
_audit_author_address
'yangbin xie'
;Lanzhou University
China
;
_audit_update_record             
;
2024-12-27 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;
_audit_creation_date             2023-07-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        m-NAB
_chemical_formula_moiety         'C62 H58 B2'
_chemical_formula_sum            'C62 H58 B2'
_chemical_formula_weight         824.70
_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'

_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                   13.82200(10)
_cell_length_b                   14.6804(2)
_cell_length_c                   14.9499(2)
_cell_angle_alpha                65.4920(10)
_cell_angle_beta                 71.5950(10)
_cell_angle_gamma                66.7590(10)
_cell_volume                     2493.94(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20664
_cell_measurement_temperature    304.15(10)
_cell_measurement_theta_max      76.0220
_cell_measurement_theta_min      3.2880
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36676
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.306
_diffrn_reflns_theta_min         3.304
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      304.15(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     67.00  95.00   0.50    0.13    --   46.61-145.00 141.00   56
  2  ω     34.00  88.00   0.50    0.51    --  104.21-145.00 141.00  108
  3  ω     95.00 126.00   0.50    0.51    --  104.21-145.00 141.00   62
  4  ω     39.00 112.00   0.50    0.51    --  104.21-125.00 150.00  146
  5  ω     39.00  90.00   0.50    0.51    --  104.21-125.00 -50.00  102
  6  ω     19.00  90.00   0.50    0.13    --   46.61-125.00 -50.00  142
  7  ω     76.00 102.00   0.50    0.51    --  104.21-125.00-150.00   52
  8  ω     44.00 111.00   0.50    0.51    --  104.21-125.00-120.00  134
  9  ω     32.00 105.00   0.50    0.51    --  104.21 -94.00 -60.00  146
 10  ω     32.00 105.00   0.50    0.51    --  104.21 -94.00   0.00  146
 11  ω     44.00  89.00   0.50    0.51    --  104.21 -94.00 150.00   90
 12  ω     37.00  69.00   0.50    0.51    --  104.21 -61.00  90.00   64
 13  ω    -25.00  29.00   0.50    0.13    --   46.61 -19.00 150.00  108
 14  ω     32.00  64.00   0.50    0.51    --  104.21 -61.00 150.00   64
 15  ω     94.00 175.00   0.50    0.51    --  104.21  45.00  30.00  162
 16  ω    102.00 127.00   0.50    0.51    --  104.21 125.00  26.00   50
 17  ω     93.00 118.00   0.50    0.51    --  104.21 145.00-165.00   50
 18  ω     67.00 119.00   0.50    0.13    --   46.61 145.00-165.00  104
 19  ω    -21.00  29.00   0.50    0.13    --  -46.61  19.00-150.00  100
 20  ω    -25.00  16.00   0.50    0.13    --  -46.61  19.00-180.00   82
 21  ω    -89.00 -64.00   0.50    0.13    --  -46.61 145.00-165.00   50
 22  ω    -65.00 -40.00   0.50    0.51    -- -102.00 145.00-165.00   50
 23  ω   -110.00 -68.00   0.50    0.51    -- -102.00 145.00-165.00   84
 24  ω   -124.00 -68.00   0.50    0.51    -- -102.00 142.00 -95.20  112
 25  ω    -60.00 -34.00   0.50    0.51    -- -102.00 142.00 -95.20   52
 26  ω    -62.00 -35.00   0.50    0.51    -- -102.00 125.00 -90.00   54
 27  ω    -98.00 -71.00   0.50    0.51    -- -102.00 125.00  26.00   54
 28  ω    -22.00   4.00   0.50    0.13    --  -46.61  19.00  30.00   52
 29  ω   -112.00 -68.00   0.50    0.51    -- -102.00 125.00 -90.00   88
 30  ω    -72.00 -20.00   0.50    0.13    --  -46.61 125.00  26.00  104
 31  ω   -119.00 -86.00   0.50    0.51    -- -102.00 135.00  97.26   66
 32  ω    -86.00 -29.00   0.50    0.51    -- -102.00  77.00  60.00  114
 33  ω    -69.00 -31.00   0.50    0.51    -- -102.00  61.00 120.00   76
 34  ω    -65.00 -40.00   0.50    0.51    -- -102.00  61.00   0.00   50
 35  ω   -168.00 -91.00   0.50    0.51    -- -102.00 -45.00-150.00  154
 36  ω   -154.00 -80.00   0.50    0.51    -- -102.00 -77.00-120.00  148
 37  ω   -117.00 -26.00   0.50    0.13    --  -46.61 -77.00-120.00  182
 38  ω   -102.00 -36.00   0.50    0.13    --  -46.61 -57.00 -90.00  132
 39  ω   -172.00 -99.00   0.50    0.51    -- -102.00 -30.00   0.00  146
 40  ω   -174.00 -88.00   0.50    0.51    -- -102.00 -15.00 120.00  172
 41  ω   -174.00-131.00   0.50    0.51    -- -102.00 -45.00 150.00   86
 42  ω   -115.00 -89.00   0.50    0.51    -- -102.00 -45.00 150.00   52
 43  ω   -114.00 -89.00   0.50    0.13    --  -46.61-145.00 141.00   50
 44  ω   -134.00-108.00   0.50    0.51    -- -102.00-145.00 141.00   52
 45  ω   -134.00-107.00   0.50    0.51    -- -102.00-125.00 -50.00   54
;
_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      0.0292714000
_diffrn_orient_matrix_UB_12      0.0586222000
_diffrn_orient_matrix_UB_13      -0.1123905000
_diffrn_orient_matrix_UB_21      -0.0111279000
_diffrn_orient_matrix_UB_22      0.0965959000
_diffrn_orient_matrix_UB_23      0.0238092000
_diffrn_orient_matrix_UB_31      0.1193158000
_diffrn_orient_matrix_UB_32      -0.0436075000
_diffrn_orient_matrix_UB_33      0.0081386000
_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                8493
_reflns_number_total             10032
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.027
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         10032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.086
_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)+(0.0725P)²+0.2307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1373
_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:
 C5(H5), C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19), C21(H21),
 C25(H25), C26(H26), C31(H31), C33(H33), C35(H35), C37(H37), C41(H41), C42(H42),
  C44(H44), C45(H45), C48(H48), C49(H49), C53(H53), C60(H60)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C),
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C51(H51A,H51B,
 H51C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C61(H61A,
 H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.50906(9) 0.17209(10) 0.42983(9) 0.0501(3) Uani 1 1 d . . . . .
C2 C 0.58141(16) 0.01093(11) 1.09161(10) 0.0729(4) Uani 1 1 d . . . . .
C3 C 0.41434(12) 0.28598(14) 0.96755(13) 0.0758(4) Uani 1 1 d . . . . .
H3A H 0.411002 0.302716 0.899107 0.114 Uiso 1 1 calc R U . . .
H3B H 0.417792 0.345792 0.976217 0.114 Uiso 1 1 calc R U . . .
H3C H 0.351602 0.267789 1.010132 0.114 Uiso 1 1 calc R U . . .
C4 C 0.69841(9) 0.36960(9) 0.90056(8) 0.0467(2) Uani 1 1 d . . . . .
C5 C 0.50359(14) 0.13510(16) 0.28628(12) 0.0767(5) Uani 1 1 d . . . . .
H5 H 0.530212 0.092045 0.247124 0.092 Uiso 1 1 calc R U . . .
C6 C 0.61605(10) 0.20441(9) 0.95983(8) 0.0500(3) Uani 1 1 d . . . . .
C7 C 0.12094(17) 0.89763(15) 0.45890(16) 0.0951(6) Uani 1 1 d . . . . .
H7A H 0.191995 0.848909 0.458716 0.143 Uiso 1 1 calc R U . . .
H7B H 0.093494 0.908431 0.522446 0.143 Uiso 1 1 calc R U . . .
H7C H 0.122879 0.963418 0.406947 0.143 Uiso 1 1 calc R U . . .
C8 C 0.67244(10) 0.38967(9) 0.99114(9) 0.0510(3) Uani 1 1 d . . . . .
C9 C 0.04914(12) 0.85369(12) 0.44089(11) 0.0680(4) Uani 1 1 d . . . . .
C10 C 0.59080(10) 0.35631(9) 0.78428(8) 0.0503(3) Uani 1 1 d . . . . .
C11 C 0.68234(16) 0.02088(11) 1.05791(12) 0.0759(4) Uani 1 1 d . . . . .
H11 H 0.740044 -0.037485 1.078974 0.091 Uiso 1 1 calc R U . . .
C12 C 0.19059(10) 0.53523(10) 0.56868(9) 0.0541(3) Uani 1 1 d . . . . .
H12 H 0.191874 0.575528 0.501414 0.065 Uiso 1 1 calc R U . . .
C13 C 0.63253(14) 0.01034(14) 0.39664(15) 0.0831(5) Uani 1 1 d . . . . .
H13 H 0.657224 -0.033247 0.358210 0.100 Uiso 1 1 calc R U . . .
C14 C 0.41832(10) 0.26305(10) 0.40580(9) 0.0522(3) Uani 1 1 d . . . . .
C15 C -0.0317(2) 0.8191(2) 0.97301(18) 0.1176(8) Uani 1 1 d . . . . .
H15A H -0.029499 0.887678 0.961610 0.176 Uiso 1 1 calc R U . . .
H15B H 0.020743 0.766634 1.012607 0.176 Uiso 1 1 calc R U . . .
H15C H -0.101642 0.813436 1.007768 0.176 Uiso 1 1 calc R U . . .
C16 C 0.78341(10) 0.40201(10) 0.82765(9) 0.0541(3) Uani 1 1 d . . . . .
C17 C 0.37841(12) 0.28898(13) 0.32135(10) 0.0665(4) Uani 1 1 d . . . . .
H17 H 0.321595 0.349886 0.304141 0.080 Uiso 1 1 calc R U . . .
C18 C 0.58795(10) 0.29001(10) 0.74039(9) 0.0527(3) Uani 1 1 d . . . . .
H18 H 0.620258 0.217971 0.766447 0.063 Uiso 1 1 calc R U . . .
C19 C 0.24192(13) 0.36810(12) 0.69567(11) 0.0727(4) Uani 1 1 d . . . . .
H19 H 0.277140 0.296194 0.714347 0.087 Uiso 1 1 calc R U . . .
C20 C 0.24515(10) 0.42787(10) 0.59465(10) 0.0548(3) Uani 1 1 d . . . . .
C21 C 0.64359(12) 0.04750(13) 0.53201(13) 0.0720(4) Uani 1 1 d . . . . .
H21 H 0.676201 0.027684 0.585763 0.086 Uiso 1 1 calc R U . . .
C22 C 0.02534(10) 0.76140(10) 0.51067(10) 0.0563(3) Uani 1 1 d . . . . .
C23 C 0.82064(14) 0.38284(15) 0.72859(11) 0.0758(4) Uani 1 1 d . . . . .
H23A H 0.819957 0.314114 0.738633 0.114 Uiso 1 1 calc R U . . .
H23B H 0.892054 0.387431 0.700910 0.114 Uiso 1 1 calc R U . . .
H23C H 0.773524 0.434825 0.683345 0.114 Uiso 1 1 calc R U . . .
C24 C 0.13395(10) 0.58416(10) 0.64079(9) 0.0547(3) Uani 1 1 d . . . . .
C25 C 0.01047(13) 0.90391(15) 0.35180(12) 0.0823(5) Uani 1 1 d . . . . .
H25 H 0.027407 0.964362 0.306694 0.099 Uiso 1 1 calc R U . . .
C26 C 0.54319(10) 0.46421(10) 0.74245(9) 0.0547(3) Uani 1 1 d . . . . .
H26 H 0.548529 0.510319 0.767191 0.066 Uiso 1 1 calc R U . . .
C27 C 0.23727(12) 0.72325(17) 0.68685(15) 0.0873(5) Uani 1 1 d . . . . .
H27A H 0.263701 0.781752 0.665927 0.131 Uiso 1 1 calc R U . . .
H27B H 0.243846 0.705568 0.629715 0.131 Uiso 1 1 calc R U . . .
H27C H 0.278165 0.663937 0.733556 0.131 Uiso 1 1 calc R U . . .
C28 C 0.36122(10) 0.32511(10) 0.46969(10) 0.0549(3) Uani 1 1 d . . . . .
C29 C 0.5616(3) -0.09095(16) 1.16347(15) 0.1168(8) Uani 1 1 d . . . . .
H29A H 0.572473 -0.102974 1.228295 0.175 Uiso 1 1 calc R U . . .
H29B H 0.610453 -0.147702 1.140023 0.175 Uiso 1 1 calc R U . . .
H29C H 0.489390 -0.087085 1.167883 0.175 Uiso 1 1 calc R U . . .
C30 C 0.03990(10) 0.75506(10) 0.69575(10) 0.0562(3) Uani 1 1 d . . . . .
C31 C 0.49743(14) 0.09870(12) 1.05949(10) 0.0689(4) Uani 1 1 d . . . . .
H31 H 0.428241 0.093687 1.082089 0.083 Uiso 1 1 calc R U . . .
C32 C 0.56269(10) 0.14222(10) 0.51009(9) 0.0539(3) Uani 1 1 d . . . . .
C33 C 0.42234(14) 0.22485(16) 0.26156(11) 0.0770(5) Uani 1 1 d . . . . .
H33 H 0.395407 0.244157 0.204431 0.092 Uiso 1 1 calc R U . . .
C34 C 0.54386(10) 0.20977(11) 0.56459(9) 0.0557(3) Uani 1 1 d . . . . .
C35 C 0.13492(12) 0.52084(12) 0.74088(10) 0.0677(4) Uani 1 1 d . . . . .
H35 H 0.099344 0.551360 0.790518 0.081 Uiso 1 1 calc R U . . .
C36 C 0.30539(10) 0.37685(10) 0.52212(10) 0.0571(3) Uani 1 1 d . . . . .
C37 C -0.07577(11) 0.77660(14) 0.39631(12) 0.0730(4) Uani 1 1 d . . . . .
H37 H -0.118607 0.751098 0.381579 0.088 Uiso 1 1 calc R U . . .
C38 C 0.53789(10) 0.32922(11) 0.65854(9) 0.0540(3) Uani 1 1 d . . . . .
C39 C 0.58345(14) 0.35857(14) 1.07415(11) 0.0739(4) Uani 1 1 d . . . . .
H39A H 0.517658 0.389683 1.049070 0.111 Uiso 1 1 calc R U . . .
H39B H 0.575851 0.382798 1.127320 0.111 Uiso 1 1 calc R U . . .
H39C H 0.600140 0.283422 1.098958 0.111 Uiso 1 1 calc R U . . .
C40 C 0.51230(11) 0.19466(10) 0.99443(9) 0.0561(3) Uani 1 1 d . . . . .
C41 C -0.08789(13) 0.81147(13) 0.83149(13) 0.0750(4) Uani 1 1 d . . . . .
H41 H -0.158673 0.832691 0.862830 0.090 Uiso 1 1 calc R U . . .
C42 C 0.48821(11) 0.50365(11) 0.66479(10) 0.0601(3) Uani 1 1 d . . . . .
H42 H 0.453904 0.575408 0.639986 0.072 Uiso 1 1 calc R U . . .
C43 C -0.00767(14) 0.80275(13) 0.87371(13) 0.0771(4) Uani 1 1 d . . . . .
C44 C 0.48425(11) 0.43684(11) 0.62428(9) 0.0604(3) Uani 1 1 d . . . . .
H44 H 0.445378 0.463589 0.573410 0.073 Uiso 1 1 calc R U . . .
C45 C 0.09584(13) 0.77667(13) 0.82270(13) 0.0732(4) Uani 1 1 d . . . . .
H45 H 0.150673 0.775345 0.847106 0.088 Uiso 1 1 calc R U . . .
C46 C 0.54167(11) 0.26145(12) 0.60996(9) 0.0590(3) Uani 1 1 d . . . . .
C47 C -0.05219(13) 0.86681(16) 0.32830(12) 0.0815(5) Uani 1 1 d . . . . .
C48 C 0.72917(11) 0.44029(11) 1.00650(10) 0.0594(3) Uani 1 1 d . . . . .
H48 H 0.709764 0.454275 1.066076 0.071 Uiso 1 1 calc R U . . .
C49 C 0.18722(15) 0.41434(13) 0.76794(11) 0.0815(5) Uani 1 1 d . . . . .
H49 H 0.185494 0.373735 0.835161 0.098 Uiso 1 1 calc R U . . .
C50 C -0.03786(10) 0.72246(11) 0.48601(10) 0.0603(3) Uani 1 1 d . . . . .
C51 C -0.06990(14) 0.62561(13) 0.55469(14) 0.0782(4) Uani 1 1 d . . . . .
H51A H -0.135906 0.630348 0.541978 0.117 Uiso 1 1 calc R U . . .
H51B H -0.079255 0.620300 0.622905 0.117 Uiso 1 1 calc R U . . .
H51C H -0.014966 0.564477 0.542940 0.117 Uiso 1 1 calc R U . . .
C52 C -0.06682(11) 0.78967(11) 0.74357(12) 0.0637(3) Uani 1 1 d . . . . .
C53 C 0.67746(14) -0.01861(15) 0.47646(16) 0.0872(5) Uani 1 1 d . . . . .
H53 H 0.730786 -0.082563 0.493915 0.105 Uiso 1 1 calc R U . . .
C54 C 0.12111(11) 0.75230(11) 0.73615(11) 0.0627(3) Uani 1 1 d . . . . .
C55 C -0.16029(12) 0.79934(17) 0.70529(16) 0.0929(6) Uani 1 1 d . . . . .
H55A H -0.164090 0.730521 0.720065 0.139 Uiso 1 1 calc R U . . .
H55B H -0.150960 0.834576 0.634283 0.139 Uiso 1 1 calc R U . . .
H55C H -0.225349 0.839080 0.737118 0.139 Uiso 1 1 calc R U . . .
C56 C 0.54878(11) 0.10549(12) 0.37034(11) 0.0634(3) Uani 1 1 d . . . . .
C57 C 0.87644(18) 0.51993(19) 0.95813(17) 0.1016(6) Uani 1 1 d . . . . .
H57A H 0.839457 0.538464 1.017280 0.152 Uiso 1 1 calc R U . . .
H57B H 0.884038 0.581983 0.902720 0.152 Uiso 1 1 calc R U . . .
H57C H 0.946005 0.470857 0.968347 0.152 Uiso 1 1 calc R U . . .
C58 C 0.70177(12) 0.11505(11) 0.99334(11) 0.0648(3) Uani 1 1 d . . . . .
C59 C 0.81552(15) 0.11858(16) 0.9593(2) 0.1112(7) Uani 1 1 d . . . . .
H59A H 0.836551 0.129724 0.888852 0.167 Uiso 1 1 calc R U . . .
H59B H 0.862009 0.053200 0.994779 0.167 Uiso 1 1 calc R U . . .
H59C H 0.820477 0.175069 0.972564 0.167 Uiso 1 1 calc R U . . .
C60 C 0.83930(11) 0.45031(12) 0.84748(11) 0.0639(3) Uani 1 1 d . . . . .
H60 H 0.896113 0.469779 0.799431 0.077 Uiso 1 1 calc R U . . .
C61 C -0.09446(19) 0.9228(2) 0.23108(15) 0.1228(9) Uani 1 1 d . . . . .
H61A H -0.113717 0.997406 0.215285 0.184 Uiso 1 1 calc R U . . .
H61B H -0.156365 0.904258 0.237969 0.184 Uiso 1 1 calc R U . . .
H61C H -0.040072 0.902157 0.178392 0.184 Uiso 1 1 calc R U . . .
C62 C 0.81320(12) 0.47033(12) 0.93618(11) 0.0649(3) Uani 1 1 d . . . . .
B1 B 0.06732(11) 0.70376(12) 0.61287(11) 0.0545(3) Uani 1 1 d . . . . .
B2 B 0.63685(11) 0.31023(10) 0.88243(10) 0.0477(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
C1 C14 1.4318(18) . ?
C1 C32 1.4318(17) . ?
C1 C56 1.4276(17) . ?
C2 C11 1.370(3) . ?
C2 C29 1.507(2) . ?
C2 C31 1.377(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C40 1.502(2) . ?
C4 C8 1.4107(16) . ?
C4 C16 1.4132(17) . ?
C4 B2 1.5762(16) . ?
C5 H5 0.9300 . ?
C5 C33 1.351(3) . ?
C5 C56 1.409(2) . ?
C6 C40 1.4059(18) . ?
C6 C58 1.4067(18) . ?
C6 B2 1.5766(17) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C9 1.514(2) . ?
C8 C39 1.5070(19) . ?
C8 C48 1.3909(17) . ?
C9 C22 1.412(2) . ?
C9 C25 1.388(2) . ?
C10 C18 1.3986(16) . ?
C10 C26 1.3960(17) . ?
C10 B2 1.5627(16) . ?
C11 H11 0.9300 . ?
C11 C58 1.392(2) . ?
C12 H12 0.9300 . ?
C12 C20 1.3938(18) . ?
C12 C24 1.3988(17) . ?
C13 H13 0.9300 . ?
C13 C53 1.352(3) . ?
C13 C56 1.415(2) . ?
C14 C17 1.3851(17) . ?
C14 C28 1.4296(17) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C43 1.515(2) . ?
C16 C23 1.5124(19) . ?
C16 C60 1.3923(18) . ?
C17 H17 0.9300 . ?
C17 C33 1.399(2) . ?
C18 H18 0.9300 . ?
C18 C38 1.3940(16) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(2) . ?
C19 C49 1.374(2) . ?
C20 C36 1.4288(18) . ?
C21 H21 0.9300 . ?
C21 C32 1.385(2) . ?
C21 C53 1.384(2) . ?
C22 C50 1.4137(19) . ?
C22 B1 1.5770(19) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C35 1.3972(19) . ?
C24 B1 1.5696(19) . ?
C25 H25 0.9300 . ?
C25 C47 1.376(3) . ?
C26 H26 0.9300 . ?
C26 C42 1.3830(18) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C54 1.509(2) . ?
C28 C36 1.1985(18) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C52 1.4104(19) . ?
C30 C54 1.4136(18) . ?
C30 B1 1.5806(19) . ?
C31 H31 0.9300 . ?
C31 C40 1.3923(19) . ?
C32 C34 1.4309(17) . ?
C33 H33 0.9300 . ?
C34 C46 1.1970(18) . ?
C35 H35 0.9300 . ?
C35 C49 1.378(2) . ?
C37 H37 0.9300 . ?
C37 C47 1.381(3) . ?
C37 C50 1.391(2) . ?
C38 C44 1.397(2) . ?
C38 C46 1.4333(17) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C43 1.381(2) . ?
C41 C52 1.396(2) . ?
C42 H42 0.9300 . ?
C42 C44 1.374(2) . ?
C43 C45 1.377(2) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C54 1.387(2) . ?
C47 C61 1.515(2) . ?
C48 H48 0.9300 . ?
C48 C62 1.377(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.507(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C55 1.507(2) . ?
C53 H53 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C62 1.5113(19) . ?
C58 C59 1.507(3) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60 0.9300 . ?
C60 C62 1.383(2) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?

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
C14 C1 C32 124.73(10) . . ?
C56 C1 C14 117.96(11) . . ?
C56 C1 C32 117.30(12) . . ?
C11 C2 C29 121.73(18) . . ?
C11 C2 C31 117.53(13) . . ?
C31 C2 C29 120.72(19) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C40 C3 H3A 109.5 . . ?
C40 C3 H3B 109.5 . . ?
C40 C3 H3C 109.5 . . ?
C8 C4 C16 117.76(10) . . ?
C8 C4 B2 121.14(10) . . ?
C16 C4 B2 121.08(10) . . ?
C33 C5 H5 119.4 . . ?
C33 C5 C56 121.20(13) . . ?
C56 C5 H5 119.4 . . ?
C40 C6 C58 117.76(12) . . ?
C40 C6 B2 121.42(11) . . ?
C58 C6 B2 120.76(12) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
C9 C7 H7C 109.5 . . ?
C4 C8 C39 122.36(10) . . ?
C48 C8 C4 120.27(11) . . ?
C48 C8 C39 117.37(11) . . ?
C22 C9 C7 121.19(14) . . ?
C25 C9 C7 118.34(15) . . ?
C25 C9 C22 120.42(15) . . ?
C18 C10 B2 120.88(10) . . ?
C26 C10 C18 117.84(10) . . ?
C26 C10 B2 121.06(10) . . ?
C2 C11 H11 118.8 . . ?
C2 C11 C58 122.48(15) . . ?
C58 C11 H11 118.8 . . ?
C20 C12 H12 119.0 . . ?
C20 C12 C24 121.94(12) . . ?
C24 C12 H12 119.0 . . ?
C53 C13 H13 119.3 . . ?
C53 C13 C56 121.44(14) . . ?
C56 C13 H13 119.3 . . ?
C17 C14 C1 119.65(12) . . ?
C17 C14 C28 117.64(12) . . ?
C28 C14 C1 122.54(10) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C43 C15 H15A 109.5 . . ?
C43 C15 H15B 109.5 . . ?
C43 C15 H15C 109.5 . . ?
C4 C16 C23 122.85(11) . . ?
C60 C16 C4 119.79(11) . . ?
C60 C16 C23 117.31(12) . . ?
C14 C17 H17 119.5 . . ?
C14 C17 C33 120.95(15) . . ?
C33 C17 H17 119.5 . . ?
C10 C18 H18 119.2 . . ?
C38 C18 C10 121.64(12) . . ?
C38 C18 H18 119.2 . . ?
C20 C19 H19 119.7 . . ?
C49 C19 H19 119.7 . . ?
C49 C19 C20 120.65(13) . . ?
C12 C20 C36 122.80(12) . . ?
C19 C20 C12 118.54(12) . . ?
C19 C20 C36 118.65(12) . . ?
C32 C21 H21 119.0 . . ?
C53 C21 H21 119.0 . . ?
C53 C21 C32 122.09(15) . . ?
C9 C22 C50 117.73(12) . . ?
C9 C22 B1 121.29(12) . . ?
C50 C22 B1 120.98(12) . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C24 B1 122.48(11) . . ?
C35 C24 C12 117.12(12) . . ?
C35 C24 B1 120.35(12) . . ?
C9 C25 H25 119.1 . . ?
C47 C25 C9 121.89(16) . . ?
C47 C25 H25 119.1 . . ?
C10 C26 H26 119.5 . . ?
C42 C26 C10 121.06(11) . . ?
C42 C26 H26 119.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C54 C27 H27A 109.5 . . ?
C54 C27 H27B 109.5 . . ?
C54 C27 H27C 109.5 . . ?
C36 C28 C14 174.34(13) . . ?
C2 C29 H29A 109.5 . . ?
C2 C29 H29B 109.5 . . ?
C2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C52 C30 C54 117.11(12) . . ?
C52 C30 B1 120.61(11) . . ?
C54 C30 B1 121.48(11) . . ?
C2 C31 H31 118.8 . . ?
C2 C31 C40 122.41(15) . . ?
C40 C31 H31 118.8 . . ?
C21 C32 C1 119.63(12) . . ?
C21 C32 C34 116.92(12) . . ?
C34 C32 C1 123.21(12) . . ?
C5 C33 C17 120.42(13) . . ?
C5 C33 H33 119.8 . . ?
C17 C33 H33 119.8 . . ?
C46 C34 C32 171.77(14) . . ?
C24 C35 H35 119.1 . . ?
C49 C35 C24 121.70(13) . . ?
C49 C35 H35 119.1 . . ?
C28 C36 C20 172.75(14) . . ?
C47 C37 H37 118.8 . . ?
C47 C37 C50 122.48(15) . . ?
C50 C37 H37 118.8 . . ?
C18 C38 C44 118.31(11) . . ?
C18 C38 C46 121.14(12) . . ?
C44 C38 C46 120.55(11) . . ?
C8 C39 H39A 109.5 . . ?
C8 C39 H39B 109.5 . . ?
C8 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C6 C40 C3 122.42(12) . . ?
C31 C40 C3 117.67(13) . . ?
C31 C40 C6 119.85(13) . . ?
C43 C41 H41 118.7 . . ?
C43 C41 C52 122.53(14) . . ?
C52 C41 H41 118.7 . . ?
C26 C42 H42 120.0 . . ?
C44 C42 C26 120.02(12) . . ?
C44 C42 H42 120.0 . . ?
C41 C43 C15 121.65(17) . . ?
C45 C43 C15 121.02(17) . . ?
C45 C43 C41 117.32(14) . . ?
C38 C44 H44 119.6 . . ?
C42 C44 C38 120.83(11) . . ?
C42 C44 H44 119.6 . . ?
C43 C45 H45 118.9 . . ?
C43 C45 C54 122.22(14) . . ?
C54 C45 H45 118.9 . . ?
C34 C46 C38 176.26(14) . . ?
C25 C47 C37 117.94(14) . . ?
C25 C47 C61 121.4(2) . . ?
C37 C47 C61 120.71(19) . . ?
C8 C48 H48 119.0 . . ?
C62 C48 C8 122.03(12) . . ?
C62 C48 H48 119.0 . . ?
C19 C49 C35 120.03(14) . . ?
C19 C49 H49 120.0 . . ?
C35 C49 H49 120.0 . . ?
C22 C50 C51 122.79(13) . . ?
C37 C50 C22 119.53(14) . . ?
C37 C50 C51 117.65(13) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C30 C52 C55 121.90(14) . . ?
C41 C52 C30 119.90(13) . . ?
C41 C52 C55 118.14(14) . . ?
C13 C53 C21 119.60(16) . . ?
C13 C53 H53 120.2 . . ?
C21 C53 H53 120.2 . . ?
C30 C54 C27 121.38(13) . . ?
C45 C54 C27 118.00(13) . . ?
C45 C54 C30 120.63(13) . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C5 C56 C1 119.54(14) . . ?
C5 C56 C13 120.74(13) . . ?
C13 C56 C1 119.72(14) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C57 H57A 109.5 . . ?
C62 C57 H57B 109.5 . . ?
C62 C57 H57C 109.5 . . ?
C6 C58 C59 121.14(14) . . ?
C11 C58 C6 119.96(14) . . ?
C11 C58 C59 118.89(14) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C16 C60 H60 118.9 . . ?
C62 C60 C16 122.24(13) . . ?
C62 C60 H60 118.9 . . ?
C47 C61 H61A 109.5 . . ?
C47 C61 H61B 109.5 . . ?
C47 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C48 C62 C57 120.29(14) . . ?
C48 C62 C60 117.89(11) . . ?
C60 C62 C57 121.78(15) . . ?
C22 B1 C30 124.77(11) . . ?
C24 B1 C22 119.26(11) . . ?
C24 B1 C30 115.79(11) . . ?
C4 B2 C6 123.61(10) . . ?
C10 B2 C4 120.35(10) . . ?
C10 B2 C6 116.03(10) . . ?

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
C1 C14 C17 C33 3.01(19) . . . . ?
C2 C11 C58 C6 -0.4(2) . . . . ?
C2 C11 C58 C59 -179.44(17) . . . . ?
C2 C31 C40 C3 -177.78(13) . . . . ?
C2 C31 C40 C6 -0.47(19) . . . . ?
C4 C8 C48 C62 -1.5(2) . . . . ?
C4 C16 C60 C62 -1.5(2) . . . . ?
C7 C9 C22 C50 -176.84(15) . . . . ?
C7 C9 C22 B1 3.4(2) . . . . ?
C7 C9 C25 C47 177.74(17) . . . . ?
C8 C4 C16 C23 178.56(13) . . . . ?
C8 C4 C16 C60 1.07(18) . . . . ?
C8 C4 B2 C6 -48.52(17) . . . . ?
C8 C4 B2 C10 130.53(12) . . . . ?
C8 C48 C62 C57 -176.74(16) . . . . ?
C8 C48 C62 C60 1.1(2) . . . . ?
C9 C22 C50 C37 -1.33(19) . . . . ?
C9 C22 C50 C51 -179.17(13) . . . . ?
C9 C22 B1 C24 -125.07(14) . . . . ?
C9 C22 B1 C30 60.02(18) . . . . ?
C9 C25 C47 C37 -0.3(3) . . . . ?
C9 C25 C47 C61 179.60(18) . . . . ?
C10 C18 C38 C44 -3.81(19) . . . . ?
C10 C18 C38 C46 175.75(12) . . . . ?
C10 C26 C42 C44 -3.2(2) . . . . ?
C11 C2 C31 C40 0.6(2) . . . . ?
C12 C24 C35 C49 -1.4(2) . . . . ?
C12 C24 B1 C22 23.68(18) . . . . ?
C12 C24 B1 C30 -160.96(12) . . . . ?
C14 C1 C32 C21 174.16(12) . . . . ?
C14 C1 C32 C34 -11.62(19) . . . . ?
C14 C1 C56 C5 4.89(18) . . . . ?
C14 C1 C56 C13 -174.76(12) . . . . ?
C14 C17 C33 C5 1.2(2) . . . . ?
C15 C43 C45 C54 174.28(18) . . . . ?
C16 C4 C8 C39 -179.96(13) . . . . ?
C16 C4 C8 C48 0.35(18) . . . . ?
C16 C4 B2 C6 129.77(13) . . . . ?
C16 C4 B2 C10 -51.18(16) . . . . ?
C16 C60 C62 C48 0.4(2) . . . . ?
C16 C60 C62 C57 178.18(16) . . . . ?
C18 C10 C26 C42 4.63(19) . . . . ?
C18 C10 B2 C4 146.08(12) . . . . ?
C18 C10 B2 C6 -34.80(17) . . . . ?
C18 C38 C44 C42 5.32(19) . . . . ?
C20 C12 C24 C35 0.54(19) . . . . ?
C20 C12 C24 B1 -176.79(12) . . . . ?
C20 C19 C49 C35 -0.1(3) . . . . ?
C22 C9 C25 C47 0.4(3) . . . . ?
C23 C16 C60 C62 -179.09(14) . . . . ?
C24 C12 C20 C19 0.5(2) . . . . ?
C24 C12 C20 C36 -178.58(12) . . . . ?
C24 C35 C49 C19 1.2(3) . . . . ?
C25 C9 C22 C50 0.5(2) . . . . ?
C25 C9 C22 B1 -179.31(14) . . . . ?
C26 C10 C18 C38 -1.06(19) . . . . ?
C26 C10 B2 C4 -39.34(17) . . . . ?
C26 C10 B2 C6 139.77(12) . . . . ?
C26 C42 C44 C38 -1.9(2) . . . . ?
C28 C14 C17 C33 -172.50(13) . . . . ?
C29 C2 C11 C58 -178.49(16) . . . . ?
C29 C2 C31 C40 178.94(15) . . . . ?
C31 C2 C11 C58 -0.2(2) . . . . ?
C32 C1 C14 C17 174.66(12) . . . . ?
C32 C1 C14 C28 -10.06(18) . . . . ?
C32 C1 C56 C5 -175.67(12) . . . . ?
C32 C1 C56 C13 4.69(18) . . . . ?
C32 C21 C53 C13 1.6(3) . . . . ?
C33 C5 C56 C1 -0.8(2) . . . . ?
C33 C5 C56 C13 178.81(15) . . . . ?
C35 C24 B1 C22 -153.56(13) . . . . ?
C35 C24 B1 C30 21.80(18) . . . . ?
C39 C8 C48 C62 178.82(14) . . . . ?
C40 C6 C58 C11 0.53(19) . . . . ?
C40 C6 C58 C59 179.57(16) . . . . ?
C40 C6 B2 C4 125.72(12) . . . . ?
C40 C6 B2 C10 -53.36(15) . . . . ?
C41 C43 C45 C54 -4.6(3) . . . . ?
C43 C41 C52 C30 1.4(2) . . . . ?
C43 C41 C52 C55 178.61(17) . . . . ?
C43 C45 C54 C27 -179.13(17) . . . . ?
C43 C45 C54 C30 1.0(2) . . . . ?
C46 C38 C44 C42 -174.25(13) . . . . ?
C47 C37 C50 C22 1.4(2) . . . . ?
C47 C37 C50 C51 179.38(14) . . . . ?
C49 C19 C20 C12 -0.8(2) . . . . ?
C49 C19 C20 C36 178.36(15) . . . . ?
C50 C22 B1 C24 55.15(17) . . . . ?
C50 C22 B1 C30 -119.76(14) . . . . ?
C50 C37 C47 C25 -0.6(2) . . . . ?
C50 C37 C47 C61 179.49(16) . . . . ?
C52 C30 C54 C27 -176.01(15) . . . . ?
C52 C30 C54 C45 3.8(2) . . . . ?
C52 C30 B1 C22 61.93(19) . . . . ?
C52 C30 B1 C24 -113.15(14) . . . . ?
C52 C41 C43 C15 -175.50(18) . . . . ?
C52 C41 C43 C45 3.4(3) . . . . ?
C53 C13 C56 C1 -1.1(2) . . . . ?
C53 C13 C56 C5 179.30(16) . . . . ?
C53 C21 C32 C1 2.2(2) . . . . ?
C53 C21 C32 C34 -172.34(14) . . . . ?
C54 C30 C52 C41 -5.0(2) . . . . ?
C54 C30 C52 C55 177.95(15) . . . . ?
C54 C30 B1 C22 -128.63(14) . . . . ?
C54 C30 B1 C24 56.30(18) . . . . ?
C56 C1 C14 C17 -5.94(17) . . . . ?
C56 C1 C14 C28 169.34(11) . . . . ?
C56 C1 C32 C21 -5.25(18) . . . . ?
C56 C1 C32 C34 168.98(11) . . . . ?
C56 C5 C33 C17 -2.3(2) . . . . ?
C56 C13 C53 C21 -2.2(3) . . . . ?
C58 C6 C40 C3 177.05(12) . . . . ?
C58 C6 C40 C31 -0.12(17) . . . . ?
C58 C6 B2 C4 -56.96(16) . . . . ?
C58 C6 B2 C10 123.95(12) . . . . ?
B1 C22 C50 C37 178.46(12) . . . . ?
B1 C22 C50 C51 0.6(2) . . . . ?
B1 C24 C35 C49 175.96(15) . . . . ?
B1 C30 C52 C41 164.91(14) . . . . ?
B1 C30 C52 C55 -12.2(2) . . . . ?
B1 C30 C54 C27 14.2(2) . . . . ?
B1 C30 C54 C45 -165.97(13) . . . . ?
B2 C4 C8 C39 -1.62(19) . . . . ?
B2 C4 C8 C48 178.69(11) . . . . ?
B2 C4 C16 C23 0.22(19) . . . . ?
B2 C4 C16 C60 -177.27(12) . . . . ?
B2 C6 C40 C3 -5.55(18) . . . . ?
B2 C6 C40 C31 177.27(11) . . . . ?
B2 C6 C58 C11 -176.88(12) . . . . ?
B2 C6 C58 C59 2.2(2) . . . . ?
B2 C10 C18 C38 173.69(11) . . . . ?
B2 C10 C26 C42 -170.11(12) . . . . ?

_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 1.509
_oxdiff_exptl_absorpt_empirical_full_min 0.662
####################################################################### 
# 
# 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_p-NAB
_database_code_depnum_ccdc_archive 'CCDC 2413345'
loop_
_audit_author_name
_audit_author_address
'yangbin xie'
;Lanzhou University
China
;
_audit_update_record             
;
2024-12-27 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;
_audit_creation_date             2024-11-01
_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        p-NAB
_chemical_formula_moiety         'C62 H58 B2'
_chemical_formula_sum            'C62 H58 B2'
_chemical_formula_weight         824.70
_chemical_absolute_configuration unk
_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 0.0033 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'

_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   12.3766(7)
_cell_length_b                   15.5432(9)
_cell_length_c                   29.1517(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5608.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5230
_cell_measurement_temperature    304.13(10)
_cell_measurement_theta_max      30.8890
_cell_measurement_theta_min      2.1130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.77a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34513
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.678
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.677
_diffrn_reflns_theta_min         1.915
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      304.13(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -15.00   0.50   17.93    --    3.67 -14.00 -50.00   92
  2  ω    -16.00  35.00   0.50   17.93    --    3.67 -99.00 -30.00  102
  3  ω     -7.00  77.00   0.50   17.93    --    3.67  37.00 -90.00  168
;
_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      0.0191133000
_diffrn_orient_matrix_UB_12      0.0088646000
_diffrn_orient_matrix_UB_13      -0.0217628000
_diffrn_orient_matrix_UB_21      0.0407292000
_diffrn_orient_matrix_UB_22      0.0062665000
_diffrn_orient_matrix_UB_23      0.0106701000
_diffrn_orient_matrix_UB_31      0.0075626000
_diffrn_orient_matrix_UB_32      -0.0562608000
_diffrn_orient_matrix_UB_33      -0.0022466000
_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         0.590
_reflns_Friedel_fraction_full    0.784
_reflns_Friedel_fraction_max     0.513
_reflns_number_gt                6717
_reflns_number_total             11776
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 2163 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         11776
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1147P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.2054
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C76) \\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C10(H10), C20(H20), C23(H23), C25(H25), C26(H26),
 C48(H48), C53(H53), C62(H62), C63(H63), C64(H64), C67(H67), C73(H73), C74(H74),
  C76(H76), C78(H78), C89(H89), C92(H92), C94(H94), C95(H95)
3.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C27(H27A,H27B,
 H27C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C90(H90A,H90B,H90C), C91(H91A,
 H91B,H91C), C93(H93A,H93B,H93C), C96(H96A,H96B,H96C), C115(H11A,H11B,H11C),
 C116(H11D,H11E,H11F)
;
_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
C1 C 0.7030(3) 0.3679(3) 0.43697(15) 0.0516(10) Uani 1 1 d . . . . .
C2 C 0.5957(3) 0.4922(3) 0.42292(18) 0.0553(13) Uani 1 1 d . . . . .
H2 H 0.530132 0.520895 0.426005 0.066 Uiso 1 1 calc R U . . .
C4 C 0.6820(3) 0.5341(3) 0.40298(14) 0.0512(10) Uani 1 1 d . . . . .
C5 C 0.6045(3) 0.4098(3) 0.43814(17) 0.0616(11) Uani 1 1 d . . . . .
H5 H 0.543924 0.381463 0.449411 0.074 Uiso 1 1 calc R U . . .
C6 C 0.7792(3) 0.4940(2) 0.40412(18) 0.0500(11) Uani 1 1 d . U . . .
H6 H 0.839796 0.523962 0.394132 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7922(3) 0.4106(3) 0.41944(16) 0.0608(10) Uani 1 1 d . U . . .
H10 H 0.859278 0.383743 0.418042 0.073 Uiso 1 1 calc R U . . .
C11 C 0.5574(3) 0.6469(3) 0.35559(15) 0.0528(10) Uani 1 1 d . . . . .
C12 C 0.7690(3) 0.6862(3) 0.37626(15) 0.0527(9) Uani 1 1 d . . . . .
C13 C 0.7107(3) 0.2799(3) 0.45035(18) 0.0639(12) Uani 1 1 d . . . . .
C15 C 0.5062(3) 0.7269(3) 0.36398(17) 0.0580(11) Uani 1 1 d . . . . .
C16 C 0.5060(3) 0.5894(3) 0.32568(14) 0.0555(10) Uani 1 1 d . . . . .
C17 C 0.8236(3) 0.7133(3) 0.41595(15) 0.0502(9) Uani 1 1 d . . . . .
C18 C 0.8092(4) 0.7156(3) 0.33323(17) 0.0635(12) Uani 1 1 d . . . . .
C19 C 0.7089(3) 0.2057(3) 0.46220(18) 0.0602(11) Uani 1 1 d . . . . .
C20 C 0.4105(4) 0.7451(4) 0.34411(19) 0.0709(14) Uani 1 1 d . . . . .
H20 H 0.377996 0.797840 0.350267 0.085 Uiso 1 1 calc R U . . .
C21 C 0.5516(4) 0.7914(3) 0.3974(2) 0.0819(16) Uani 1 1 d . . . . .
H21A H 0.626672 0.800850 0.390854 0.123 Uiso 1 1 calc R U . . .
H21B H 0.544100 0.769706 0.428099 0.123 Uiso 1 1 calc R U . . .
H21C H 0.512947 0.844685 0.394651 0.123 Uiso 1 1 calc R U . . .
C22 C 0.5547(5) 0.5053(4) 0.3096(3) 0.0870(19) Uani 1 1 d . . . . .
H22A H 0.518220 0.486448 0.282312 0.130 Uiso 1 1 calc R U . . .
H22B H 0.546722 0.462670 0.333153 0.130 Uiso 1 1 calc R U . . .
H22C H 0.630014 0.513544 0.303059 0.130 Uiso 1 1 calc R U . . .
C23 C 0.4081(4) 0.6116(4) 0.30637(19) 0.0755(14) Uani 1 1 d . . . . .
H23 H 0.375061 0.572398 0.286786 0.091 Uiso 1 1 calc R U . . .
C24 C 0.7913(4) 0.6846(3) 0.46232(17) 0.0704(13) Uani 1 1 d . . . . .
H24A H 0.804892 0.729809 0.483996 0.106 Uiso 1 1 calc R U . . .
H24B H 0.832281 0.634558 0.470675 0.106 Uiso 1 1 calc R U . . .
H24C H 0.715684 0.670773 0.462394 0.106 Uiso 1 1 calc R U . . .
C25 C 0.9106(3) 0.7714(3) 0.41250(17) 0.0588(11) Uani 1 1 d . . . . .
H25 H 0.944579 0.790442 0.439081 0.071 Uiso 1 1 calc R U . . .
C26 C 0.8967(4) 0.7717(4) 0.33238(19) 0.0731(14) Uani 1 1 d . . . . .
H26 H 0.922457 0.790324 0.304105 0.088 Uiso 1 1 calc R U . . .
C27 C 0.7592(5) 0.6856(5) 0.29032(18) 0.105(2) Uani 1 1 d . . . . .
H27A H 0.685447 0.669717 0.296065 0.158 Uiso 1 1 calc R U . . .
H27B H 0.798121 0.636698 0.278930 0.158 Uiso 1 1 calc R U . . .
H27C H 0.761257 0.730978 0.267974 0.158 Uiso 1 1 calc R U . . .
C28 C 0.7093(4) 0.1157(3) 0.46961(16) 0.0603(11) Uani 1 1 d . . . . .
C29 C 0.3578(4) 0.6872(4) 0.3144(2) 0.0793(15) Uani 1 1 d . . . . .
C41 C 0.9459(4) 0.8004(3) 0.37086(19) 0.0667(12) Uani 1 1 d . . . . .
C47 C 0.6246(4) 0.0732(2) 0.4960(2) 0.0592(9) Uani 1 1 d . . . . .
C48 C 0.7857(5) 0.0682(4) 0.4473(3) 0.100(2) Uani 1 1 d . . . . .
H48 H 0.839716 0.096532 0.431093 0.120 Uiso 1 1 calc R U . . .
C49 C 0.2492(6) 0.7088(6) 0.2952(3) 0.136(3) Uani 1 1 d . . . . .
H49A H 0.196356 0.707014 0.319297 0.204 Uiso 1 1 calc R U . . .
H49B H 0.230440 0.667770 0.271919 0.204 Uiso 1 1 calc R U . . .
H49C H 0.251059 0.765429 0.282116 0.204 Uiso 1 1 calc R U . . .
C50 C 1.0344(5) 0.8701(5) 0.3700(3) 0.107(2) Uani 1 1 d . . . . .
H50A H 1.097495 0.849229 0.385618 0.161 Uiso 1 1 calc R U . . .
H50B H 1.008443 0.920947 0.385124 0.161 Uiso 1 1 calc R U . . .
H50C H 1.052441 0.883546 0.338807 0.161 Uiso 1 1 calc R U . . .
C51 C 0.5466(4) 0.1169(3) 0.52205(17) 0.0608(12) Uani 1 1 d . . . . .
C52 C 0.6227(5) -0.0179(2) 0.4982(3) 0.0710(11) Uani 1 1 d . . . . .
C53 C 0.7852(8) -0.0199(5) 0.4481(3) 0.120(3) Uani 1 1 d . . . . .
H53 H 0.838411 -0.050308 0.432455 0.144 Uiso 1 1 calc R U . . .
C61 C 0.5477(3) 0.2068(3) 0.53100(18) 0.0612(11) Uani 1 1 d . . . . .
C62 C 0.4683(5) 0.0674(4) 0.5454(2) 0.0877(17) Uani 1 1 d . . . . .
H62 H 0.416057 0.094709 0.563141 0.105 Uiso 1 1 calc R U . . .
C63 C 0.5455(7) -0.0625(4) 0.5200(3) 0.100(2) Uani 1 1 d . . . . .
H63 H 0.547395 -0.122339 0.519403 0.121 Uiso 1 1 calc R U . . .
C64 C 0.7070(6) -0.0635(4) 0.4717(3) 0.106(2) Uani 1 1 d . . . . .
H64 H 0.706865 -0.123329 0.471119 0.128 Uiso 1 1 calc R U . . .
C66 C 0.5463(3) 0.2798(3) 0.54297(17) 0.0586(11) Uani 1 1 d . . . . .
C67 C 0.4688(7) -0.0244(5) 0.5419(3) 0.109(3) Uani 1 1 d . . . . .
H67 H 0.413823 -0.056476 0.555365 0.131 Uiso 1 1 calc R U . . .
C71 C 0.5534(3) 0.3672(3) 0.55848(15) 0.0539(10) Uani 1 1 d . . . . .
C73 C 0.4669(3) 0.4106(3) 0.57524(15) 0.0523(9) Uani 1 1 d . U . . .
H73 H 0.399881 0.383665 0.575503 0.063 Uiso 1 1 calc R U . . .
C74 C 0.6525(3) 0.4095(3) 0.55578(18) 0.0633(12) Uani 1 1 d . . . . .
H74 H 0.711223 0.382615 0.541950 0.076 Uiso 1 1 calc R U . . .
C76 C 0.4751(4) 0.4940(3) 0.59202(19) 0.0591(13) Uani 1 1 d . U . . .
H76 H 0.414047 0.521348 0.603519 0.071 Uiso 1 1 calc R U . . .
C78 C 0.6638(3) 0.4925(3) 0.5739(2) 0.0609(14) Uani 1 1 d . . . . .
H78 H 0.731494 0.518369 0.574077 0.073 Uiso 1 1 calc R U . . .
C80 C 0.5747(3) 0.5373(3) 0.59180(14) 0.0486(9) Uani 1 1 d . . . . .
C83 C 0.6981(3) 0.6505(3) 0.63752(13) 0.0501(9) Uani 1 1 d . . . . .
C84 C 0.4842(3) 0.6866(3) 0.61752(14) 0.0454(9) Uani 1 1 d . . . . .
C85 C 0.7529(3) 0.5945(3) 0.66782(15) 0.0611(11) Uani 1 1 d . . . . .
C86 C 0.7476(3) 0.7291(3) 0.62786(15) 0.0576(10) Uani 1 1 d . . . . .
C87 C 0.4472(3) 0.7172(3) 0.65952(16) 0.0592(11) Uani 1 1 d . . . . .
C88 C 0.4312(3) 0.7142(3) 0.57774(15) 0.0535(10) Uani 1 1 d . . . . .
C89 C 0.8531(4) 0.6177(4) 0.68564(17) 0.0703(13) Uani 1 1 d . . . . .
H89 H 0.888154 0.579736 0.705297 0.084 Uiso 1 1 calc R U . . .
C90 C 0.7069(4) 0.5092(4) 0.6822(2) 0.0787(17) Uani 1 1 d . . . . .
H90A H 0.747148 0.463662 0.667950 0.118 Uiso 1 1 calc R U . . .
H90B H 0.632617 0.505740 0.672867 0.118 Uiso 1 1 calc R U . . .
H90C H 0.711492 0.503698 0.714930 0.118 Uiso 1 1 calc R U . . .
C91 C 0.6956(4) 0.7952(4) 0.5965(3) 0.0923(19) Uani 1 1 d . . . . .
H91A H 0.648387 0.831390 0.614106 0.138 Uiso 1 1 calc R U . . .
H91B H 0.654734 0.766207 0.573158 0.138 Uiso 1 1 calc R U . . .
H91C H 0.750745 0.829647 0.582443 0.138 Uiso 1 1 calc R U . . .
C92 C 0.8485(4) 0.7496(4) 0.64662(19) 0.0693(14) Uani 1 1 d . . . . .
H92 H 0.880074 0.802226 0.639415 0.083 Uiso 1 1 calc R U . . .
C93 C 0.4950(5) 0.6876(5) 0.70607(19) 0.0888(18) Uani 1 1 d . . . . .
H93A H 0.563309 0.715412 0.710984 0.133 Uiso 1 1 calc R U . . .
H93B H 0.505125 0.626374 0.705694 0.133 Uiso 1 1 calc R U . . .
H93C H 0.446243 0.702738 0.730375 0.133 Uiso 1 1 calc R U . . .
C94 C 0.3603(4) 0.7729(4) 0.66187(19) 0.0728(14) Uani 1 1 d . . . . .
H94 H 0.334257 0.789998 0.690363 0.087 Uiso 1 1 calc R U . . .
C95 C 0.3480(3) 0.7720(3) 0.58138(17) 0.0595(11) Uani 1 1 d . . . . .
H95 H 0.315015 0.790473 0.554451 0.071 Uiso 1 1 calc R U . . .
C96 C 0.4676(4) 0.6868(3) 0.52980(16) 0.0669(12) Uani 1 1 d . . . . .
H96A H 0.462360 0.625445 0.527034 0.100 Uiso 1 1 calc R U . . .
H96B H 0.541199 0.704297 0.525043 0.100 Uiso 1 1 calc R U . . .
H96C H 0.422259 0.713612 0.507230 0.100 Uiso 1 1 calc R U . . .
C97 C 0.9020(4) 0.6942(4) 0.67533(18) 0.0736(14) Uani 1 1 d . . . . .
C109 C 0.3105(4) 0.8042(3) 0.6216(2) 0.0664(12) Uani 1 1 d . . . . .
C115 C 1.0130(5) 0.7162(6) 0.6939(3) 0.119(3) Uani 1 1 d . . . . .
H11A H 1.008937 0.723351 0.726564 0.179 Uiso 1 1 calc R U . . .
H11B H 1.037880 0.768705 0.680130 0.179 Uiso 1 1 calc R U . . .
H11C H 1.062384 0.670537 0.686764 0.179 Uiso 1 1 calc R U . . .
C116 C 0.2176(5) 0.8650(4) 0.6253(2) 0.0963(18) Uani 1 1 d . . . . .
H11D H 0.211087 0.897251 0.597349 0.144 Uiso 1 1 calc R U . . .
H11E H 0.229576 0.903713 0.650438 0.144 Uiso 1 1 calc R U . . .
H11F H 0.152291 0.833097 0.630496 0.144 Uiso 1 1 calc R U . . .
B7 B 0.6701(3) 0.6246(3) 0.37904(15) 0.0481(10) Uani 1 1 d . . . . .
B82 B 0.5861(4) 0.6251(3) 0.61549(16) 0.0514(11) 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
C1 C5 1.382(6) . ?
C1 C10 1.386(6) . ?
C1 C13 1.426(6) . ?
C2 H2 0.9300 . ?
C2 C4 1.380(6) . ?
C2 C5 1.360(6) . ?
C4 C6 1.355(5) . ?
C4 B7 1.578(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C10 1.380(6) . ?
C10 H10 0.9300 . ?
C11 C15 1.418(6) . ?
C11 C16 1.401(6) . ?
C11 B7 1.591(6) . ?
C12 C17 1.405(6) . ?
C12 C18 1.425(6) . ?
C12 B7 1.556(6) . ?
C13 C19 1.205(6) . ?
C15 C20 1.349(6) . ?
C15 C21 1.507(7) . ?
C16 C22 1.514(7) . ?
C16 C23 1.379(6) . ?
C17 C24 1.479(7) . ?
C17 C25 1.409(6) . ?
C18 C26 1.391(6) . ?
C18 C27 1.471(7) . ?
C19 C28 1.416(6) . ?
C20 H20 0.9300 . ?
C20 C29 1.410(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C29 1.350(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C41 1.367(7) . ?
C26 H26 0.9300 . ?
C26 C41 1.352(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C47 1.458(7) . ?
C28 C48 1.363(7) . ?
C29 C49 1.494(8) . ?
C41 C50 1.541(7) . ?
C47 C51 1.405(7) . ?
C47 C52 1.417(5) . ?
C48 H48 0.9300 . ?
C48 C53 1.370(9) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C61 1.423(6) . ?
C51 C62 1.412(8) . ?
C52 C63 1.342(10) . ?
C52 C64 1.480(10) . ?
C53 H53 0.9300 . ?
C53 C64 1.367(10) . ?
C61 C66 1.186(6) . ?
C62 H62 0.9300 . ?
C62 C67 1.431(10) . ?
C63 H63 0.9300 . ?
C63 C67 1.287(11) . ?
C64 H64 0.9300 . ?
C66 C71 1.436(6) . ?
C67 H67 0.9300 . ?
C71 C73 1.356(6) . ?
C71 C74 1.394(6) . ?
C73 H73 0.9300 . ?
C73 C76 1.388(6) . ?
C74 H74 0.9300 . ?
C74 C78 1.400(6) . ?
C76 H76 0.9300 . ?
C76 C80 1.404(6) . ?
C78 H78 0.9300 . ?
C78 C80 1.405(6) . ?
C80 B82 1.536(6) . ?
C83 C85 1.413(6) . ?
C83 C86 1.396(6) . ?
C83 B82 1.578(6) . ?
C84 C87 1.391(6) . ?
C84 C88 1.400(6) . ?
C84 B82 1.583(6) . ?
C85 C89 1.392(6) . ?
C85 C90 1.502(7) . ?
C86 C91 1.518(7) . ?
C86 C92 1.400(7) . ?
C87 C93 1.550(7) . ?
C87 C94 1.382(7) . ?
C88 C95 1.371(6) . ?
C88 C96 1.529(6) . ?
C89 H89 0.9300 . ?
C89 C97 1.368(8) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92 0.9300 . ?
C92 C97 1.371(8) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94 0.9300 . ?
C94 C109 1.413(7) . ?
C95 H95 0.9300 . ?
C95 C109 1.355(7) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 C115 1.515(8) . ?
C109 C116 1.493(7) . ?
C115 H11A 0.9600 . ?
C115 H11B 0.9600 . ?
C115 H11C 0.9600 . ?
C116 H11D 0.9600 . ?
C116 H11E 0.9600 . ?
C116 H11F 0.9600 . ?

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
C5 C1 C13 120.3(4) . . ?
C10 C1 C5 119.1(4) . . ?
C10 C1 C13 120.5(4) . . ?
C4 C2 H2 119.4 . . ?
C5 C2 H2 119.4 . . ?
C5 C2 C4 121.3(4) . . ?
C2 C4 B7 122.3(3) . . ?
C6 C4 C2 117.4(4) . . ?
C6 C4 B7 120.3(3) . . ?
C1 C5 H5 119.8 . . ?
C2 C5 C1 120.5(4) . . ?
C2 C5 H5 119.8 . . ?
C4 C6 H6 118.5 . . ?
C4 C6 C10 122.9(4) . . ?
C10 C6 H6 118.5 . . ?
C1 C10 C6 118.4(4) . . ?
C1 C10 H10 120.8 . . ?
C6 C10 H10 120.8 . . ?
C15 C11 B7 120.5(4) . . ?
C16 C11 C15 117.6(4) . . ?
C16 C11 B7 121.8(4) . . ?
C17 C12 C18 117.5(4) . . ?
C17 C12 B7 121.3(4) . . ?
C18 C12 B7 121.2(4) . . ?
C19 C13 C1 175.1(5) . . ?
C11 C15 C21 121.9(4) . . ?
C20 C15 C11 120.2(5) . . ?
C20 C15 C21 117.8(4) . . ?
C11 C16 C22 124.2(4) . . ?
C23 C16 C11 119.6(4) . . ?
C23 C16 C22 116.1(5) . . ?
C12 C17 C24 122.2(4) . . ?
C12 C17 C25 120.1(4) . . ?
C25 C17 C24 117.7(4) . . ?
C12 C18 C27 120.0(4) . . ?
C26 C18 C12 119.3(4) . . ?
C26 C18 C27 120.7(5) . . ?
C13 C19 C28 172.0(5) . . ?
C15 C20 H20 118.8 . . ?
C15 C20 C29 122.4(5) . . ?
C29 C20 H20 118.8 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23 118.2 . . ?
C29 C23 C16 123.5(5) . . ?
C29 C23 H23 118.2 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25 119.4 . . ?
C41 C25 C17 121.3(4) . . ?
C41 C25 H25 119.4 . . ?
C18 C26 H26 118.6 . . ?
C41 C26 C18 122.9(5) . . ?
C41 C26 H26 118.6 . . ?
C18 C27 H27A 109.5 . . ?
C18 C27 H27B 109.5 . . ?
C18 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C28 C47 121.7(4) . . ?
C48 C28 C19 117.7(5) . . ?
C48 C28 C47 120.3(4) . . ?
C20 C29 C49 120.2(6) . . ?
C23 C29 C20 116.7(4) . . ?
C23 C29 C49 123.1(6) . . ?
C25 C41 C50 118.3(5) . . ?
C26 C41 C25 118.9(4) . . ?
C26 C41 C50 122.6(5) . . ?
C51 C47 C28 124.1(3) . . ?
C51 C47 C52 116.5(5) . . ?
C52 C47 C28 119.3(5) . . ?
C28 C48 H48 119.0 . . ?
C53 C48 C28 122.0(7) . . ?
C53 C48 H48 119.0 . . ?
C29 C49 H49A 109.5 . . ?
C29 C49 H49B 109.5 . . ?
C29 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C41 C50 H50A 109.5 . . ?
C41 C50 H50B 109.5 . . ?
C41 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 C61 124.6(4) . . ?
C47 C51 C62 118.0(5) . . ?
C62 C51 C61 117.0(5) . . ?
C47 C52 C64 116.3(6) . . ?
C63 C52 C47 123.4(7) . . ?
C63 C52 C64 120.1(5) . . ?
C48 C53 H53 119.8 . . ?
C48 C53 C64 120.5(7) . . ?
C64 C53 H53 119.8 . . ?
C66 C61 C51 173.3(5) . . ?
C51 C62 H62 119.8 . . ?
C51 C62 C67 120.4(7) . . ?
C67 C62 H62 119.8 . . ?
C52 C63 H63 119.3 . . ?
C67 C63 C52 121.4(6) . . ?
C67 C63 H63 119.3 . . ?
C52 C64 H64 119.2 . . ?
C53 C64 C52 121.6(5) . . ?
C53 C64 H64 119.2 . . ?
C61 C66 C71 175.4(5) . . ?
C62 C67 H67 120.1 . . ?
C63 C67 C62 119.8(6) . . ?
C63 C67 H67 120.1 . . ?
C73 C71 C66 122.4(4) . . ?
C73 C71 C74 118.7(4) . . ?
C74 C71 C66 118.9(4) . . ?
C71 C73 H73 118.9 . . ?
C71 C73 C76 122.3(4) . . ?
C76 C73 H73 118.9 . . ?
C71 C74 H74 120.0 . . ?
C71 C74 C78 120.0(4) . . ?
C78 C74 H74 120.0 . . ?
C73 C76 H76 119.7 . . ?
C73 C76 C80 120.7(4) . . ?
C80 C76 H76 119.7 . . ?
C74 C78 H78 119.4 . . ?
C80 C78 C74 121.3(4) . . ?
C80 C78 H78 119.4 . . ?
C76 C80 B82 120.4(4) . . ?
C78 C80 C76 116.9(4) . . ?
C78 C80 B82 122.4(3) . . ?
C85 C83 B82 121.5(4) . . ?
C86 C83 C85 117.1(4) . . ?
C86 C83 B82 121.5(4) . . ?
C87 C84 C88 118.0(4) . . ?
C87 C84 B82 120.1(4) . . ?
C88 C84 B82 121.8(4) . . ?
C83 C85 C90 122.4(4) . . ?
C89 C85 C83 120.0(4) . . ?
C89 C85 C90 117.5(4) . . ?
C83 C86 C91 121.9(4) . . ?
C83 C86 C92 120.8(4) . . ?
C92 C86 C91 117.3(4) . . ?
C84 C87 C93 122.9(4) . . ?
C94 C87 C84 120.9(4) . . ?
C94 C87 C93 116.1(4) . . ?
C84 C88 C96 122.3(4) . . ?
C95 C88 C84 119.3(4) . . ?
C95 C88 C96 118.4(4) . . ?
C85 C89 H89 118.7 . . ?
C97 C89 C85 122.5(5) . . ?
C97 C89 H89 118.7 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C86 C91 H91A 109.5 . . ?
C86 C91 H91B 109.5 . . ?
C86 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C86 C92 H92 119.1 . . ?
C97 C92 C86 121.7(5) . . ?
C97 C92 H92 119.1 . . ?
C87 C93 H93A 109.5 . . ?
C87 C93 H93B 109.5 . . ?
C87 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C87 C94 H94 119.5 . . ?
C87 C94 C109 120.9(5) . . ?
C109 C94 H94 119.5 . . ?
C88 C95 H95 117.8 . . ?
C109 C95 C88 124.4(4) . . ?
C109 C95 H95 117.8 . . ?
C88 C96 H96A 109.5 . . ?
C88 C96 H96B 109.5 . . ?
C88 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C89 C97 C92 117.8(5) . . ?
C89 C97 C115 121.2(6) . . ?
C92 C97 C115 120.9(6) . . ?
C94 C109 C116 119.6(5) . . ?
C95 C109 C94 116.3(4) . . ?
C95 C109 C116 124.0(5) . . ?
C97 C115 H11A 109.5 . . ?
C97 C115 H11B 109.5 . . ?
C97 C115 H11C 109.5 . . ?
H11A C115 H11B 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C109 C116 H11D 109.5 . . ?
C109 C116 H11E 109.5 . . ?
C109 C116 H11F 109.5 . . ?
H11D C116 H11E 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C4 B7 C11 117.8(3) . . ?
C12 B7 C4 119.8(3) . . ?
C12 B7 C11 122.3(4) . . ?
C80 B82 C83 119.1(4) . . ?
C80 B82 C84 118.6(4) . . ?
C84 B82 C83 122.3(4) . . ?

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
C2 C4 C6 C10 7.5(8) . . . . ?
C2 C4 B7 C11 -30.5(6) . . . . ?
C2 C4 B7 C12 153.4(4) . . . . ?
C4 C2 C5 C1 4.7(8) . . . . ?
C4 C6 C10 C1 -3.9(7) . . . . ?
C5 C1 C10 C6 0.5(7) . . . . ?
C5 C2 C4 C6 -7.8(7) . . . . ?
C5 C2 C4 B7 171.5(5) . . . . ?
C6 C4 B7 C11 148.8(4) . . . . ?
C6 C4 B7 C12 -27.3(6) . . . . ?
C10 C1 C5 C2 -0.9(7) . . . . ?
C11 C15 C20 C29 -0.5(8) . . . . ?
C11 C16 C23 C29 0.5(8) . . . . ?
C12 C17 C25 C41 -2.1(6) . . . . ?
C12 C18 C26 C41 -0.3(8) . . . . ?
C13 C1 C5 C2 -176.2(5) . . . . ?
C13 C1 C10 C6 175.8(5) . . . . ?
C15 C11 C16 C22 173.9(5) . . . . ?
C15 C11 C16 C23 -1.1(6) . . . . ?
C15 C11 B7 C4 132.2(4) . . . . ?
C15 C11 B7 C12 -51.8(6) . . . . ?
C15 C20 C29 C23 -0.2(8) . . . . ?
C15 C20 C29 C49 176.9(6) . . . . ?
C16 C11 C15 C20 1.2(6) . . . . ?
C16 C11 C15 C21 176.7(5) . . . . ?
C16 C11 B7 C4 -48.7(6) . . . . ?
C16 C11 B7 C12 127.3(4) . . . . ?
C16 C23 C29 C20 0.2(8) . . . . ?
C16 C23 C29 C49 -176.7(6) . . . . ?
C17 C12 C18 C26 -2.5(7) . . . . ?
C17 C12 C18 C27 176.7(5) . . . . ?
C17 C12 B7 C4 -57.2(5) . . . . ?
C17 C12 B7 C11 126.8(4) . . . . ?
C17 C25 C41 C26 -0.7(7) . . . . ?
C17 C25 C41 C50 174.5(5) . . . . ?
C18 C12 C17 C24 -178.0(4) . . . . ?
C18 C12 C17 C25 3.7(6) . . . . ?
C18 C12 B7 C4 121.2(5) . . . . ?
C18 C12 B7 C11 -54.7(6) . . . . ?
C18 C26 C41 C25 1.9(8) . . . . ?
C18 C26 C41 C50 -173.1(6) . . . . ?
C19 C28 C47 C51 -10.6(8) . . . . ?
C19 C28 C47 C52 173.3(5) . . . . ?
C19 C28 C48 C53 -172.5(7) . . . . ?
C21 C15 C20 C29 -176.3(5) . . . . ?
C22 C16 C23 C29 -174.9(5) . . . . ?
C24 C17 C25 C41 179.4(4) . . . . ?
C27 C18 C26 C41 -179.4(6) . . . . ?
C28 C47 C51 C61 -8.4(8) . . . . ?
C28 C47 C51 C62 179.1(4) . . . . ?
C28 C47 C52 C63 -177.2(6) . . . . ?
C28 C47 C52 C64 -1.9(8) . . . . ?
C28 C48 C53 C64 -0.1(12) . . . . ?
C47 C28 C48 C53 1.0(10) . . . . ?
C47 C51 C62 C67 -0.6(8) . . . . ?
C47 C52 C63 C67 -2.1(11) . . . . ?
C47 C52 C64 C53 2.8(10) . . . . ?
C48 C28 C47 C51 176.2(5) . . . . ?
C48 C28 C47 C52 0.1(8) . . . . ?
C48 C53 C64 C52 -1.8(12) . . . . ?
C51 C47 C52 C63 6.3(9) . . . . ?
C51 C47 C52 C64 -178.3(5) . . . . ?
C51 C62 C67 C63 5.0(11) . . . . ?
C52 C47 C51 C61 167.9(5) . . . . ?
C52 C47 C51 C62 -4.6(7) . . . . ?
C52 C63 C67 C62 -3.6(12) . . . . ?
C61 C51 C62 C67 -173.7(5) . . . . ?
C63 C52 C64 C53 178.3(7) . . . . ?
C64 C52 C63 C67 -177.3(7) . . . . ?
C66 C71 C73 C76 177.2(5) . . . . ?
C66 C71 C74 C78 -175.1(5) . . . . ?
C71 C73 C76 C80 0.7(8) . . . . ?
C71 C74 C78 C80 -5.0(8) . . . . ?
C73 C71 C74 C78 5.6(7) . . . . ?
C73 C76 C80 C78 0.1(7) . . . . ?
C73 C76 C80 B82 -172.8(4) . . . . ?
C74 C71 C73 C76 -3.5(7) . . . . ?
C74 C78 C80 C76 2.1(8) . . . . ?
C74 C78 C80 B82 174.8(5) . . . . ?
C76 C80 B82 C83 148.5(4) . . . . ?
C76 C80 B82 C84 -30.6(6) . . . . ?
C78 C80 B82 C83 -24.0(6) . . . . ?
C78 C80 B82 C84 156.9(4) . . . . ?
C83 C85 C89 C97 0.6(7) . . . . ?
C83 C86 C92 C97 -0.6(7) . . . . ?
C84 C87 C94 C109 -3.6(8) . . . . ?
C84 C88 C95 C109 -1.4(7) . . . . ?
C85 C83 C86 C91 -178.9(5) . . . . ?
C85 C83 C86 C92 1.7(6) . . . . ?
C85 C83 B82 C80 -50.4(6) . . . . ?
C85 C83 B82 C84 128.7(4) . . . . ?
C85 C89 C97 C92 0.6(8) . . . . ?
C85 C89 C97 C115 -177.7(6) . . . . ?
C86 C83 C85 C89 -1.7(6) . . . . ?
C86 C83 C85 C90 178.1(4) . . . . ?
C86 C83 B82 C80 129.5(4) . . . . ?
C86 C83 B82 C84 -51.4(6) . . . . ?
C86 C92 C97 C89 -0.6(8) . . . . ?
C86 C92 C97 C115 177.7(6) . . . . ?
C87 C84 C88 C95 2.2(6) . . . . ?
C87 C84 C88 C96 178.0(4) . . . . ?
C87 C84 B82 C80 124.4(4) . . . . ?
C87 C84 B82 C83 -54.8(5) . . . . ?
C87 C94 C109 C95 4.3(7) . . . . ?
C87 C94 C109 C116 -179.4(5) . . . . ?
C88 C84 C87 C93 176.6(5) . . . . ?
C88 C84 C87 C94 0.3(7) . . . . ?
C88 C84 B82 C80 -57.9(5) . . . . ?
C88 C84 B82 C83 123.0(4) . . . . ?
C88 C95 C109 C94 -1.8(7) . . . . ?
C88 C95 C109 C116 -178.0(5) . . . . ?
C90 C85 C89 C97 -179.2(5) . . . . ?
C91 C86 C92 C97 180.0(5) . . . . ?
C93 C87 C94 C109 179.8(5) . . . . ?
C96 C88 C95 C109 -177.3(4) . . . . ?
B7 C4 C6 C10 -171.8(4) . . . . ?
B7 C11 C15 C20 -179.7(4) . . . . ?
B7 C11 C15 C21 -4.1(6) . . . . ?
B7 C11 C16 C22 -5.3(7) . . . . ?
B7 C11 C16 C23 179.7(4) . . . . ?
B7 C12 C17 C24 0.6(6) . . . . ?
B7 C12 C17 C25 -177.8(4) . . . . ?
B7 C12 C18 C26 178.9(4) . . . . ?
B7 C12 C18 C27 -1.9(7) . . . . ?
B82 C83 C85 C89 178.1(4) . . . . ?
B82 C83 C85 C90 -2.1(7) . . . . ?
B82 C83 C86 C91 1.3(7) . . . . ?
B82 C83 C86 C92 -178.1(4) . . . . ?
B82 C84 C87 C93 -5.6(7) . . . . ?
B82 C84 C87 C94 178.1(4) . . . . ?
B82 C84 C88 C95 -175.6(4) . . . . ?
B82 C84 C88 C96 0.2(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.169 0.000 0.247 510.8 81.9 ?
2 -0.860 0.000 0.747 510.8 81.9 ?
3 0.167 0.500 0.006 7.3 0.0 ?
4 0.333 0.500 0.506 7.3 0.0 ?
5 0.667 0.500 0.006 7.3 0.0 ?
6 0.833 0.500 0.506 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.257
_oxdiff_exptl_absorpt_empirical_full_min 0.422
