# 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_mr-an1_2
_database_code_depnum_ccdc_archive 'CCDC 2395368'
loop_
_audit_author_name
_audit_author_address
'Jieying Lin'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2024-11-01 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2023-11-24
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H61 B N2'
_chemical_formula_sum            'C78 H89 B N2'
_chemical_formula_weight         1065.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.0095(14)
_cell_length_b                   21.1707(15)
_cell_length_c                   15.7940(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6356.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5858
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.5790
_cell_measurement_theta_min      3.0610
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13279
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.124
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00  44.00   1.00    1.50    --  -40.73   0.00 150.00  151
  2  ω     34.00  79.00   1.00    1.50    --   40.73-125.00 -90.00   45
  3  ω     83.00 155.00   1.00    3.00    --  106.95  30.00  90.00   72
  4  ω     78.00 178.00   1.00    3.00    --  106.95  61.00  30.00  100
  5  ω     34.00 120.00   1.00    3.00    --  106.95-125.00 -30.00   86
  6  ω    118.00 166.00   1.00    3.00    --  106.95 125.00 -90.00   48
  7  ω    118.00 178.00   1.00    3.00    --  106.95  78.00 -61.00   60
  8  ω     81.00 121.00   1.00    3.00    --  106.95-125.00-180.00   40
  9  ω     41.00  75.00   1.00    1.50    --   40.98  38.00-180.00   34
 10  ω     46.00  95.00   1.00    3.00    --  106.95 -94.00-150.00   49
 11  ω    105.00 155.00   1.00    3.00    --  106.95 125.00-120.00   50
 12  ω     70.00 105.00   1.00    3.00    --  106.95  15.00   0.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4612
_reflns_number_total             5610
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.764
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5610
_refine_ls_number_restraints     321
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.258
_refine_ls_shift/su_max          8.047
_refine_ls_shift/su_mean         0.070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1613P)²+7.4466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1888
_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(C15) \\sim Ueq, : with sigma of 0.00007 and sigma for terminal atoms of
0.00014
3. Rigid body (RIGU) restrains
 B1, N1, C1, C12, C14, C2, C6, C11, C7, C13, C15, H2, C3, C5, C10, C8, H15,
 C16, H3, C4, H5, H10, C9, H8, C17, C30, C29, C31, C32, C34, C18, H29A, H29B,
 H29C, H31A, H31B, H31C, H32A, H32B, H32C, C33, C35, C36, C19, C23, H33A, H33B,
 H33C, H35A, H35B, H35C, H36A, H36B, H36C, H19, C20, C24, C22, H20, C21, C25,
 H22, H21, C26, H26, C27, H27, C28, H28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.009
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C15(H15), C19(H19), C20(H20),
 C21(H21), C22(H22), C26(H26), C27(H27), C28(H28)
4.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.61744(7) 0.58511(6) 0.31101(8) 0.0248(3) Uani 1 1 d . . . . .
C1 C 0.67966(9) 0.60759(8) 0.35065(10) 0.0266(3) Uani 1 1 d . . . . .
C2 C 0.69994(10) 0.66728(8) 0.37916(12) 0.0331(4) Uani 1 1 d . . . . .
H2 H 0.670521 0.702925 0.370090 0.040 Uiso 1 1 calc R U . . .
C3 C 0.76364(10) 0.67372(8) 0.42088(11) 0.0338(4) Uani 1 1 d . . . . .
H3 H 0.776921 0.714536 0.440100 0.041 Uiso 1 1 calc R U . . .
C4 C 0.80957(9) 0.62315(8) 0.43624(11) 0.0294(4) Uani 1 1 d . . . . .
C5 C 0.78850(9) 0.56367(8) 0.40782(10) 0.0280(4) Uani 1 1 d . . . . .
H5 H 0.818213 0.528210 0.416735 0.034 Uiso 1 1 calc R U . . .
C6 C 0.72439(9) 0.55577(7) 0.36653(10) 0.0261(3) Uani 1 1 d . . . . .
C7 C 0.68747(9) 0.49953(7) 0.33837(10) 0.0256(3) Uani 1 1 d . . . . .
C8 C 0.70267(9) 0.43526(8) 0.33978(10) 0.0270(4) Uani 1 1 d . . . . .
H8 H 0.747131 0.421024 0.359517 0.032 Uiso 1 1 calc R U . . .
C9 C 0.65227(9) 0.39149(7) 0.31204(11) 0.0285(4) Uani 1 1 d . . . . .
C10 C 0.58741(9) 0.41357(7) 0.28356(10) 0.0274(4) Uani 1 1 d . . . . .
H10 H 0.553484 0.383402 0.265793 0.033 Uiso 1 1 calc R U . . .
C11 C 0.56909(9) 0.47838(7) 0.27952(9) 0.0249(3) Uani 1 1 d . . . . .
C12 C 0.62171(8) 0.51935(7) 0.30746(9) 0.0237(3) Uani 1 1 d . . . . .
C13 C 0.500000 0.58256(10) 0.250000 0.0244(5) Uani 1 2 d S T P A .
C14 C 0.55921(8) 0.61804(7) 0.27901(10) 0.0248(3) Uani 1 1 d . . . . .
C15 C 0.55986(9) 0.68383(7) 0.27480(10) 0.0277(4) Uani 1 1 d . U . A 1
H15 H 0.601384 0.706452 0.288951 0.033 Uiso 1 1 calc R U . A 1
C16 C 0.500000 0.71619(10) 0.250000 0.0277(5) Uani 1 2 d S T P . .
C17 C 0.500000 0.78694(10) 0.250000 0.0267(5) Uani 1 2 d S T P A .
C18 C 0.46091(8) 0.81975(7) 0.31074(10) 0.0265(3) Uani 1 1 d . . . . .
C19 C 0.42344(9) 0.78802(8) 0.37631(11) 0.0319(4) Uani 1 1 d . . . . .
H19 H 0.424333 0.743191 0.378637 0.038 Uiso 1 1 calc R U . . .
C20 C 0.38663(10) 0.82048(9) 0.43533(12) 0.0359(4) Uani 1 1 d . . . . .
H20 H 0.362397 0.798339 0.478756 0.043 Uiso 1 1 calc R U . . .
C21 C 0.38404(10) 0.88759(9) 0.43266(12) 0.0354(4) Uani 1 1 d . . . . .
H21 H 0.357540 0.909981 0.473893 0.042 Uiso 1 1 calc R U . . .
C22 C 0.41886(9) 0.91958(8) 0.37215(11) 0.0308(4) Uani 1 1 d . . . . .
H22 H 0.416156 0.964380 0.371182 0.037 Uiso 1 1 calc R U . . .
C23 C 0.45970(8) 0.88794(7) 0.30947(10) 0.0265(3) Uani 1 1 d . . . . .
C24 C 0.500000 0.92095(10) 0.250000 0.0269(5) Uani 1 2 d S T P . .
C25 C 0.500000 0.99192(11) 0.250000 0.0303(5) Uani 1 2 d S T P . .
C26 C 0.55809(11) 1.02529(9) 0.27905(13) 0.0404(5) Uani 1 1 d . . . . .
H26 H 0.598131 1.003067 0.299233 0.049 Uiso 1 1 calc R U . . .
C27 C 0.55811(13) 1.09107(9) 0.27884(15) 0.0509(5) Uani 1 1 d . . . . .
H27 H 0.598207 1.113427 0.298588 0.061 Uiso 1 1 calc R U . . .
C28 C 0.500000 1.12399(12) 0.250000 0.0495(7) Uani 1 2 d S T P . .
H28 H 0.500000 1.168864 0.250000 0.059 Uiso 1 2 calc R U P . .
C29 C 0.91611(11) 0.69231(10) 0.45729(16) 0.0494(5) Uani 1 1 d . . . . .
H29A H 0.926800 0.687549 0.396925 0.074 Uiso 1 1 calc R U . . .
H29B H 0.960038 0.697005 0.489152 0.074 Uiso 1 1 calc R U . . .
H29C H 0.886754 0.729839 0.465701 0.074 Uiso 1 1 calc R U . . .
C30 C 0.87667(10) 0.63381(9) 0.48866(12) 0.0360(4) Uani 1 1 d . . . . .
C31 C 0.85544(11) 0.64372(10) 0.58115(13) 0.0466(5) Uani 1 1 d . . . . .
H31A H 0.824149 0.680370 0.585355 0.070 Uiso 1 1 calc R U . . .
H31B H 0.897625 0.651077 0.615426 0.070 Uiso 1 1 calc R U . . .
H31C H 0.830945 0.606045 0.601919 0.070 Uiso 1 1 calc R U . . .
C32 C 0.92669(11) 0.57744(10) 0.48385(15) 0.0448(5) Uani 1 1 d . . . . .
H32A H 0.903614 0.540047 0.507652 0.067 Uiso 1 1 calc R U . . .
H32B H 0.969441 0.586735 0.516207 0.067 Uiso 1 1 calc R U . . .
H32C H 0.939097 0.569375 0.424601 0.067 Uiso 1 1 calc R U . . .
C33 C 0.73389(12) 0.30926(9) 0.25536(15) 0.0491(5) Uani 1 1 d . . . . .
H33A H 0.721960 0.322603 0.197705 0.074 Uiso 1 1 calc R U . . .
H33B H 0.745641 0.264184 0.255348 0.074 Uiso 1 1 calc R U . . .
H33C H 0.774371 0.333611 0.275614 0.074 Uiso 1 1 calc R U . . .
C34 C 0.67085(10) 0.32078(8) 0.31386(13) 0.0359(4) Uani 1 1 d . . . . .
C35 C 0.61034(12) 0.27880(9) 0.28470(18) 0.0556(6) Uani 1 1 d . . . . .
H35A H 0.570058 0.284460 0.322679 0.083 Uiso 1 1 calc R U . . .
H35B H 0.625310 0.234512 0.285775 0.083 Uiso 1 1 calc R U . . .
H35C H 0.596755 0.290448 0.226919 0.083 Uiso 1 1 calc R U . . .
C36 C 0.69133(11) 0.30141(9) 0.40449(14) 0.0446(5) Uani 1 1 d . . . . .
H36A H 0.730674 0.327581 0.423906 0.067 Uiso 1 1 calc R U . . .
H36B H 0.705375 0.256872 0.405029 0.067 Uiso 1 1 calc R U . . .
H36C H 0.650976 0.307440 0.442254 0.067 Uiso 1 1 calc R U . . .
B1 B 0.500000 0.50924(12) 0.250000 0.0253(5) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.420(2) . ?
N1 C12 1.396(2) . ?
N1 C14 1.402(2) . ?
C1 C2 1.396(2) . ?
C1 C6 1.410(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(2) . ?
C4 C5 1.396(2) . ?
C4 C30 1.537(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(2) . ?
C6 C7 1.452(2) . ?
C7 C8 1.391(2) . ?
C7 C12 1.406(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.403(2) . ?
C9 C10 1.393(2) . ?
C9 C34 1.538(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.417(2) . ?
C11 C12 1.396(2) . ?
C11 B1 1.5392(19) . ?
C13 C14 1.4287(19) . ?
C13 C14 1.4287(19) 2_655 ?
C13 B1 1.552(3) . ?
C14 C15 1.394(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.3849(19) . ?
C16 C17 1.498(3) . ?
C17 C18 1.398(2) 2_655 ?
C17 C18 1.398(2) . ?
C18 C19 1.425(2) . ?
C18 C23 1.444(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.353(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.422(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.345(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.425(2) . ?
C23 C24 1.399(2) . ?
C24 C25 1.502(3) . ?
C25 C26 1.389(2) . ?
C25 C26 1.389(2) 2_655 ?
C26 H26 0.9500 . ?
C26 C27 1.392(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(3) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.530(3) . ?
C30 C31 1.530(3) . ?
C30 C32 1.528(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.533(3) . ?
C34 C35 1.525(3) . ?
C34 C36 1.539(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 N1 C1 107.67(12) . . ?
C12 N1 C14 121.82(13) . . ?
C14 N1 C1 130.51(13) . . ?
C2 C1 N1 132.49(15) . . ?
C2 C1 C6 118.72(15) . . ?
C6 C1 N1 108.65(14) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.93(16) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 118.3 . . ?
C2 C3 C4 123.46(15) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C30 119.84(15) . . ?
C5 C4 C3 117.03(15) . . ?
C5 C4 C30 122.94(15) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.68(15) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 106.98(14) . . ?
C5 C6 C1 121.16(15) . . ?
C5 C6 C7 131.69(15) . . ?
C8 C7 C6 134.17(15) . . ?
C8 C7 C12 118.82(15) . . ?
C12 C7 C6 106.94(13) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.94(15) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C34 118.68(15) . . ?
C10 C9 C8 118.92(15) . . ?
C10 C9 C34 122.39(15) . . ?
C9 C10 H10 118.1 . . ?
C9 C10 C11 123.84(15) . . ?
C11 C10 H10 118.1 . . ?
C10 C11 B1 129.38(16) . . ?
C12 C11 C10 114.29(15) . . ?
C12 C11 B1 116.32(15) . . ?
N1 C12 C7 109.60(13) . . ?
C11 C12 N1 126.23(14) . . ?
C11 C12 C7 124.16(14) . . ?
C14 C13 C14 116.6(2) . 2_655 ?
C14 C13 B1 121.72(10) 2_655 . ?
C14 C13 B1 121.72(10) . . ?
N1 C14 C13 118.43(14) . . ?
C15 C14 N1 120.45(14) . . ?
C15 C14 C13 121.12(15) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.03(15) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C15 120.7(2) . 2_655 ?
C15 C16 C17 119.66(10) 2_655 . ?
C15 C16 C17 119.66(10) . . ?
C18 C17 C16 119.79(10) . . ?
C18 C17 C16 119.79(10) 2_655 . ?
C18 C17 C18 120.4(2) . 2_655 ?
C17 C18 C19 122.01(15) . . ?
C17 C18 C23 119.71(15) . . ?
C19 C18 C23 118.25(15) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.31(16) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.33(16) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.45(17) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.66(16) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 117.96(15) . . ?
C24 C23 C18 119.99(15) . . ?
C24 C23 C22 122.00(16) . . ?
C23 C24 C23 120.1(2) . 2_655 ?
C23 C24 C25 119.97(10) . . ?
C23 C24 C25 119.97(10) 2_655 . ?
C26 C25 C24 120.58(11) 2_655 . ?
C26 C25 C24 120.58(11) . . ?
C26 C25 C26 118.8(2) 2_655 . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.54(19) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C27 119.5(2) 2_655 . ?
C27 C28 H28 120.3 . . ?
C27 C28 H28 120.3 2_655 . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C29 C30 C4 110.55(16) . . ?
C31 C30 C4 108.38(16) . . ?
C31 C30 C29 109.11(17) . . ?
C32 C30 C4 112.03(14) . . ?
C32 C30 C29 108.13(17) . . ?
C32 C30 C31 108.59(17) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C9 C34 C36 109.56(15) . . ?
C33 C34 C9 108.86(15) . . ?
C33 C34 C36 108.70(16) . . ?
C35 C34 C9 112.85(15) . . ?
C35 C34 C33 108.36(17) . . ?
C35 C34 C36 108.44(17) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C11 B1 C11 129.8(2) . 2_655 ?
C11 B1 C13 115.12(10) 2_655 . ?
C11 B1 C13 115.12(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
N1 C1 C2 C3 175.94(17) . . . . ?
N1 C1 C6 C5 -177.77(14) . . . . ?
N1 C1 C6 C7 -1.94(18) . . . . ?
N1 C14 C15 C16 -174.44(13) . . . . ?
C1 N1 C12 C7 -4.23(17) . . . . ?
C1 N1 C12 C11 174.52(15) . . . . ?
C1 N1 C14 C13 -173.53(14) . . . . ?
C1 N1 C14 C15 7.3(2) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C6 C7 C8 -177.43(18) . . . . ?
C1 C6 C7 C12 -0.62(18) . . . . ?
C2 C1 C6 C5 -1.7(3) . . . . ?
C2 C1 C6 C7 174.17(15) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C2 C3 C4 C30 -175.59(18) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C3 C4 C30 C29 -48.0(2) . . . . ?
C3 C4 C30 C31 71.5(2) . . . . ?
C3 C4 C30 C32 -168.67(18) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C4 C5 C6 C7 -173.31(17) . . . . ?
C5 C4 C30 C29 137.13(19) . . . . ?
C5 C4 C30 C31 -103.3(2) . . . . ?
C5 C4 C30 C32 16.5(3) . . . . ?
C5 C6 C7 C8 -2.2(3) . . . . ?
C5 C6 C7 C12 174.60(17) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
C6 C7 C8 C9 175.42(17) . . . . ?
C6 C7 C12 N1 3.02(17) . . . . ?
C6 C7 C12 C11 -175.77(14) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C7 C8 C9 C34 179.62(15) . . . . ?
C8 C7 C12 N1 -179.59(14) . . . . ?
C8 C7 C12 C11 1.6(2) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C8 C9 C34 C33 -61.5(2) . . . . ?
C8 C9 C34 C35 178.12(18) . . . . ?
C8 C9 C34 C36 57.2(2) . . . . ?
C9 C10 C11 C12 -0.5(2) . . . . ?
C9 C10 C11 B1 -179.78(14) . . . . ?
C10 C9 C34 C33 118.19(19) . . . . ?
C10 C9 C34 C35 -2.1(3) . . . . ?
C10 C9 C34 C36 -123.07(18) . . . . ?
C10 C11 C12 N1 -179.38(14) . . . . ?
C10 C11 C12 C7 -0.8(2) . . . . ?
C10 C11 B1 C11 2.96(13) . . . 2_655 ?
C10 C11 B1 C13 -177.04(13) . . . . ?
C12 N1 C1 C2 -171.57(18) . . . . ?
C12 N1 C1 C6 3.81(18) . . . . ?
C12 N1 C14 C13 6.4(2) . . . . ?
C12 N1 C14 C15 -172.78(14) . . . . ?
C12 C7 C8 C9 -1.1(2) . . . . ?
C12 C11 B1 C11 -176.28(14) . . . 2_655 ?
C12 C11 B1 C13 3.72(14) . . . . ?
C13 C14 C15 C16 6.4(2) . . . . ?
C14 N1 C1 C2 8.4(3) . . . . ?
C14 N1 C1 C6 -176.26(15) . . . . ?
C14 N1 C12 C7 175.82(14) . . . . ?
C14 N1 C12 C11 -5.4(2) . . . . ?
C14 C13 C14 N1 177.64(16) 2_655 . . . ?
C14 C13 C14 C15 -3.18(11) 2_655 . . . ?
C14 C13 B1 C11 177.40(10) . . . 2_655 ?
C14 C13 B1 C11 -2.59(10) 2_655 . . 2_655 ?
C14 C13 B1 C11 -2.60(10) . . . . ?
C14 C13 B1 C11 177.40(10) 2_655 . . . ?
C14 C15 C16 C15 -3.17(11) . . . 2_655 ?
C14 C15 C16 C17 176.83(11) . . . . ?
C15 C16 C17 C18 71.23(10) 2_655 . . . ?
C15 C16 C17 C18 71.23(10) . . . 2_655 ?
C15 C16 C17 C18 -108.77(10) 2_655 . . 2_655 ?
C15 C16 C17 C18 -108.77(10) . . . . ?
C16 C17 C18 C19 3.38(16) . . . . ?
C16 C17 C18 C23 -178.61(10) . . . . ?
C17 C18 C19 C20 179.08(14) . . . . ?
C17 C18 C23 C22 179.61(12) . . . . ?
C17 C18 C23 C24 -2.83(19) . . . . ?
C18 C17 C18 C19 -176.62(16) 2_655 . . . ?
C18 C17 C18 C23 1.40(10) 2_655 . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C18 C23 C24 C23 1.40(10) . . . 2_655 ?
C18 C23 C24 C25 -178.60(10) . . . . ?
C19 C18 C23 C22 -2.3(2) . . . . ?
C19 C18 C23 C24 175.26(12) . . . . ?
C19 C20 C21 C22 -0.9(3) . . . . ?
C20 C21 C22 C23 -0.5(3) . . . . ?
C21 C22 C23 C18 2.1(2) . . . . ?
C21 C22 C23 C24 -175.43(14) . . . . ?
C22 C23 C24 C23 178.85(16) . . . 2_655 ?
C22 C23 C24 C25 -1.15(16) . . . . ?
C23 C18 C19 C20 1.0(2) . . . . ?
C23 C24 C25 C26 106.64(12) . . . . ?
C23 C24 C25 C26 106.64(12) 2_655 . . 2_655 ?
C23 C24 C25 C26 -73.36(12) 2_655 . . . ?
C23 C24 C25 C26 -73.36(12) . . . 2_655 ?
C24 C25 C26 C27 179.84(15) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C26 C25 C26 C27 -0.16(15) 2_655 . . . ?
C26 C27 C28 C27 -0.16(15) . . . 2_655 ?
C30 C4 C5 C6 174.71(16) . . . . ?
C34 C9 C10 C11 -178.75(16) . . . . ?
B1 C11 C12 N1 0.0(2) . . . . ?
B1 C11 C12 C7 178.56(13) . . . . ?
B1 C13 C14 N1 -2.36(16) . . . . ?
B1 C13 C14 C15 176.82(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 471.3 107.8 ?
2 0.000 0.000 0.500 471.3 107.8 ?
3 0.500 0.500 1.000 471.3 107.8 ?
4 0.500 0.500 0.500 471.3 107.8 ?

_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
- Detector area scaling
;
####################################################################### 
# 
# 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_ome_2
_database_code_depnum_ccdc_archive 'CCDC 2395369'
loop_
_audit_author_name
_audit_author_address
'jieying Lin'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2024-11-01 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2024-06-17
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H62 B N2 O'
_chemical_formula_sum            'C78.76 H90.44 B N2 O'
_chemical_formula_weight         1091.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.6634(5)
_cell_length_b                   14.0107(7)
_cell_length_c                   27.9041(15)
_cell_angle_alpha                94.565(2)
_cell_angle_beta                 98.146(2)
_cell_angle_gamma                103.370(2)
_cell_volume                     3239.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5371
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      67.978
_cell_measurement_theta_min      5.513
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1575 before and 0.1002 after correction.
 
For component 2:
 wR2(int) was 0.1706 before and 0.0980 after correction.
 The Ratio of minimum to maximum transmission is 0.45.

Final HKLF 4 output contains 79684 reflections, Rint = 0.1677
 (30855 with I > 3sig(I), Rint = 0.1298)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            11660
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.301
_diffrn_reflns_theta_min         3.806
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8250
_reflns_number_total             11660
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.846
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.504
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         11660
_refine_ls_number_restraints     657
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.1264
_refine_ls_restrained_S_all      1.473
_refine_ls_shift/su_max          11.250
_refine_ls_shift/su_mean         0.637
_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          0.3558
_refine_ls_wR_factor_ref         0.3835
_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. Rigid body (RIGU) restrains
 C60, O1, C61, C64, C62, H64A, H64B, H64C, C59, H60, H62, C63, C58, H59, H63,
 C51, C50, C57, C49, C45, C52, C56, C48, H49, C44, C46, C53, C55, H56, H48, C47,
  C21, H46, H53, C54, H55, H47, C20, C22, H54, C19, H20, H22, C23, N1, C18, N2,
 C1, C16, B1, C25, C35, C2, C6, C15, C7, C24, C26, C34, C36, H2, C3, C5, C14,
 C8, C27, C29, C39, H36, C37, H3, C4, H5, H14, C9, H8, H27, C28, H29, C38, H39,
 H37, C66, C11, C31, C41, C65, C67, C68, C10, C12, C13, C32, C33, C30, C40, C42,
  C43, H65A, H65B, H65C, H67A, H67B, H67C, H68A, H68B, H68C, H10A, H10B, H10C,
 H12A, H12B, H12C, H13A, H13B, H13C, H32A, H32B, H32C, H33A, H33B, H33C, H30A,
 H30B, H30C, H40A, H40B, H40C, H42A, H42B, H42C, H43A, H43B, H43C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
 C12, O1, C61, C64, C60, C62, H64A, H64B, H64C, C59, H60, H62, C63, C58, H59,
 H63, C51, C50, C57, C49, C45, C52, C56, C48, H49, C44, C46, C53, C55, H56, H48,
  C47, C21, H46, H53, C54, H55, H47, C20, C22, H54, C19, H20, H22, C23, N1, C18,
  N2, C1, C16, B1, C25, C35, C2, C6, C15, C7, C24, C26, C34, C36, H2, C3, C5,
 C14, C8, C27, C29, C39, H36, C37, H3, C4, H5, H14, C9, H8, H27, C28, H29, C38,
 H39, H37, C66, C11, C31, C41, C65, C67, C68, C10, C13, C32, C33, C30, C40, C42,
  C43, H65A, H65B, H65C, H67A, H67B, H67C, H68A, H68B, H68C, H10A, H10B, H10C,
 H12A, H12B, H12C, H13A, H13B, H13C, H32A, H32B, H32C, H33A, H33B, H33C, H30A,
 H30B, H30C, H40A, H40B, H40C, H42A, H42B, H42C, H43A, H43B, H43C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
3. Others
 Fixed Sof: C20(0.5) H20(0.5) C22(0.5) H22(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C14(H14), C20(H20), C22(H22), C27(H27),
 C29(H29), C36(H36), C37(H37), C39(H39), C46(H46), C47(H47), C48(H48), C49(H49),
  C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60), C62(H62), C63(H63)
4.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2242(4) 1.2508(2) 0.45881(10) 0.0539(7) Uani 1 1 d . . . . .
N1 N 0.7233(4) 0.4612(2) 0.34270(11) 0.0411(7) Uani 1 1 d . . . . .
N2 N 0.7556(4) 0.6320(2) 0.19786(11) 0.0418(7) Uani 1 1 d . . . . .
C1 C 0.7132(5) 0.4423(3) 0.39194(13) 0.0404(8) Uani 1 1 d . . . . .
C2 C 0.6929(5) 0.5005(3) 0.43279(13) 0.0438(8) Uani 1 1 d . . . . .
H2 H 0.677200 0.563467 0.430347 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6969(5) 0.4614(3) 0.47669(14) 0.0447(8) Uani 1 1 d . . . . .
H3 H 0.681029 0.499617 0.503496 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7233(5) 0.3680(3) 0.48369(13) 0.0424(8) Uani 1 1 d . . . . .
C5 C 0.7423(5) 0.3114(3) 0.44262(13) 0.0428(8) Uani 1 1 d . . . . .
H5 H 0.759100 0.248701 0.445146 0.051 Uiso 1 1 calc R U . . .
C6 C 0.7360(5) 0.3485(3) 0.39780(13) 0.0417(8) Uani 1 1 d . . . . .
C7 C 0.7607(5) 0.3057(3) 0.35104(13) 0.0424(8) Uani 1 1 d . . . . .
C8 C 0.7860(5) 0.2158(3) 0.33469(13) 0.0429(8) Uani 1 1 d . . . . .
H8 H 0.788020 0.167538 0.355617 0.051 Uiso 1 1 calc R U . . .
C9 C 0.8087(5) 0.1977(3) 0.28587(14) 0.0451(8) Uani 1 1 d . . . . .
C10 C 0.9542(7) 0.0635(3) 0.30166(15) 0.0603(11) Uani 1 1 d . . . . .
H10A H 0.957672 -0.002455 0.290543 0.090 Uiso 1 1 calc R U . . .
H10B H 0.927192 0.065372 0.333861 0.090 Uiso 1 1 calc R U . . .
H10C H 1.057534 0.107650 0.302292 0.090 Uiso 1 1 calc R U . . .
C11 C 0.8270(5) 0.0955(3) 0.26702(14) 0.0473(8) Uani 1 1 d . . . . .
C12 C 0.8769(6) 0.0938(3) 0.21663(14) 0.0501(10) Uani 1 1 d . . . . .
H12A H 0.795077 0.108923 0.193590 0.075 Uiso 1 1 calc R U . . .
H12B H 0.890287 0.029471 0.206716 0.075 Uiso 1 1 calc R U . . .
H12C H 0.976514 0.142140 0.217936 0.075 Uiso 1 1 calc R U . . .
C13 C 0.6634(6) 0.0218(3) 0.26403(16) 0.0554(10) Uani 1 1 d . . . . .
H13A H 0.582865 0.042924 0.243135 0.083 Uiso 1 1 calc R U . . .
H13B H 0.635212 0.018913 0.296034 0.083 Uiso 1 1 calc R U . . .
H13C H 0.669749 -0.042452 0.251055 0.083 Uiso 1 1 calc R U . . .
C14 C 0.8090(5) 0.2729(3) 0.25649(14) 0.0444(8) Uani 1 1 d . . . . .
H14 H 0.828717 0.261507 0.224889 0.053 Uiso 1 1 calc R U . . .
C15 C 0.7815(5) 0.3656(3) 0.27103(13) 0.0428(8) Uani 1 1 d . . . . .
C16 C 0.7561(5) 0.3785(3) 0.31902(13) 0.0413(8) Uani 1 1 d . . . . .
C18 C 0.7363(5) 0.5421(3) 0.26906(13) 0.0401(8) Uani 1 1 d . . . . .
C19 C 0.7061(5) 0.5427(3) 0.31818(13) 0.0401(8) Uani 1 1 d . . . . .
C20 C 0.6569(9) 0.6208(5) 0.3410(2) 0.0186(13) Uani 0.5 1 d . . P A 1
H20 H 0.639628 0.620092 0.373155 0.022 Uiso 0.5 1 calc R U P A 1
C21 C 0.6341(5) 0.6993(3) 0.31575(13) 0.0400(8) Uani 1 1 d . . . . .
C22 C 0.6641(10) 0.7019(5) 0.2681(3) 0.0156(16) Uani 0.5 1 d . . P A 1
H22 H 0.647791 0.754363 0.251307 0.019 Uiso 0.5 1 calc R U P A 1
C23 C 0.7183(5) 0.6268(3) 0.24536(13) 0.0407(8) Uani 1 1 d . . . . .
C24 C 0.8013(5) 0.4630(3) 0.18845(13) 0.0430(8) Uani 1 1 d . . . . .
C25 C 0.7915(5) 0.5531(3) 0.17191(13) 0.0427(8) Uani 1 1 d . . . . .
C26 C 0.8112(5) 0.5749(3) 0.12459(14) 0.0458(8) Uani 1 1 d . . . . .
C27 C 0.8340(5) 0.3951(3) 0.15380(14) 0.0484(9) Uani 1 1 d . . . . .
H27 H 0.844272 0.334515 0.163390 0.058 Uiso 1 1 calc R U . . .
C28 C 0.8520(6) 0.4119(3) 0.10628(14) 0.0501(9) Uani 1 1 d . . . . .
C29 C 0.8433(6) 0.5045(3) 0.09241(14) 0.0501(10) Uani 1 1 d . . . . .
H29 H 0.859159 0.518918 0.061243 0.060 Uiso 1 1 calc R U . . .
C30 C 0.9376(9) 0.3686(4) 0.02590(18) 0.0786(17) Uani 1 1 d . . . . .
H30A H 0.858380 0.395131 0.007480 0.118 Uiso 1 1 calc R U . . .
H30B H 0.959830 0.315993 0.005921 0.118 Uiso 1 1 calc R U . . .
H30C H 1.034576 0.419657 0.036209 0.118 Uiso 1 1 calc R U . . .
C31 C 0.8736(6) 0.3286(3) 0.07074(15) 0.0573(10) Uani 1 1 d . . . . .
C32 C 0.9989(9) 0.2780(4) 0.09477(18) 0.0829(17) Uani 1 1 d . . . . .
H32A H 1.099602 0.325888 0.105073 0.124 Uiso 1 1 calc R U . . .
H32B H 1.012814 0.227246 0.071728 0.124 Uiso 1 1 calc R U . . .
H32C H 0.962695 0.249114 0.122516 0.124 Uiso 1 1 calc R U . . .
C33 C 0.7159(9) 0.2537(5) 0.0562(3) 0.111(3) Uani 1 1 d . . . . .
H33A H 0.669634 0.238017 0.084799 0.167 Uiso 1 1 calc R U . . .
H33B H 0.732853 0.194880 0.039960 0.167 Uiso 1 1 calc R U . . .
H33C H 0.644142 0.280079 0.034657 0.167 Uiso 1 1 calc R U . . .
C34 C 0.7888(5) 0.6729(3) 0.12114(14) 0.0452(9) Uani 1 1 d . . . . .
C35 C 0.7545(5) 0.7075(3) 0.16666(13) 0.0419(8) Uani 1 1 d . . . . .
C36 C 0.7311(6) 0.8015(3) 0.17313(15) 0.0517(10) Uani 1 1 d . . . . .
H36 H 0.712874 0.826692 0.203092 0.062 Uiso 1 1 calc R U . . .
C37 C 0.7351(6) 0.8580(3) 0.13460(14) 0.0528(10) Uani 1 1 d . . . . .
H37 H 0.717086 0.920718 0.139331 0.063 Uiso 1 1 calc R U . . .
C38 C 0.7651(5) 0.8251(3) 0.08864(14) 0.0468(9) Uani 1 1 d . . . . .
C39 C 0.7931(5) 0.7315(3) 0.08298(14) 0.0472(9) Uani 1 1 d . . . . .
H39 H 0.814972 0.707471 0.053288 0.057 Uiso 1 1 calc R U . . .
C40 C 0.7819(7) 0.8405(3) -0.00005(15) 0.0635(13) Uani 1 1 d . . . . .
H40A H 0.877520 0.816423 0.003302 0.095 Uiso 1 1 calc R U . . .
H40B H 0.786080 0.885443 -0.024343 0.095 Uiso 1 1 calc R U . . .
H40C H 0.689341 0.785996 -0.009720 0.095 Uiso 1 1 calc R U . . .
C41 C 0.7703(6) 0.8939(3) 0.04851(14) 0.0540(9) Uani 1 1 d . . . . .
C42 C 0.6186(8) 0.9320(4) 0.04177(18) 0.0747(14) Uani 1 1 d . . . . .
H42A H 0.526389 0.877390 0.031677 0.112 Uiso 1 1 calc R U . . .
H42B H 0.624807 0.976651 0.017351 0.112 Uiso 1 1 calc R U . . .
H42C H 0.608814 0.965936 0.072043 0.112 Uiso 1 1 calc R U . . .
C43 C 0.9166(7) 0.9809(3) 0.06368(18) 0.0702(13) Uani 1 1 d . . . . .
H43A H 0.909571 1.014429 0.094382 0.105 Uiso 1 1 calc R U . . .
H43B H 0.919717 1.025909 0.039409 0.105 Uiso 1 1 calc R U . . .
H43C H 1.012699 0.957320 0.066814 0.105 Uiso 1 1 calc R U . . .
C44 C 0.5766(5) 0.7822(3) 0.33835(13) 0.0410(7) Uani 1 1 d . . . . .
C45 C 0.6818(5) 0.8553(3) 0.37328(12) 0.0408(7) Uani 1 1 d . . . . .
C46 C 0.8453(5) 0.8525(3) 0.38943(13) 0.0426(7) Uani 1 1 d . . . . .
H46 H 0.882043 0.799200 0.377853 0.051 Uiso 1 1 calc R U . . .
C47 C 0.9471(5) 0.9256(3) 0.42105(14) 0.0457(8) Uani 1 1 d . . . . .
H47 H 1.052105 0.921480 0.431076 0.055 Uiso 1 1 calc R U . . .
C48 C 0.8961(5) 1.0089(3) 0.43925(14) 0.0441(8) Uani 1 1 d . . . . .
H48 H 0.967746 1.059407 0.460532 0.053 Uiso 1 1 calc R U . . .
C49 C 0.7406(5) 1.0140(3) 0.42517(13) 0.0423(7) Uani 1 1 d . . . . .
H49 H 0.707511 1.068168 0.437522 0.051 Uiso 1 1 calc R U . . .
C50 C 0.6283(5) 0.9388(3) 0.39224(13) 0.0405(7) Uani 1 1 d . . . . .
C51 C 0.4685(5) 0.9453(3) 0.37692(13) 0.0406(7) Uani 1 1 d . . . . .
C52 C 0.4175(5) 0.7887(3) 0.32312(13) 0.0421(7) Uani 1 1 d . . . . .
C53 C 0.3054(5) 0.7147(3) 0.28946(14) 0.0456(8) Uani 1 1 d . . . . .
H53 H 0.338834 0.661185 0.276414 0.055 Uiso 1 1 calc R U . . .
C54 C 0.1505(5) 0.7197(3) 0.27576(15) 0.0522(9) Uani 1 1 d . . . . .
H54 H 0.079916 0.670454 0.253517 0.063 Uiso 1 1 calc R U . . .
C55 C 0.0971(5) 0.8005(3) 0.29556(15) 0.0520(9) Uani 1 1 d . . . . .
H55 H -0.008767 0.803893 0.286351 0.062 Uiso 1 1 calc R U . . .
C56 C 0.2001(5) 0.8730(3) 0.32796(14) 0.0466(8) Uani 1 1 d . . . . .
H56 H 0.162915 0.925235 0.340638 0.056 Uiso 1 1 calc R U . . .
C57 C 0.3633(5) 0.8710(3) 0.34299(13) 0.0421(7) Uani 1 1 d . . . . .
C58 C 0.4118(5) 1.0305(3) 0.39794(13) 0.0418(8) Uani 1 1 d . . . . .
C59 C 0.3868(5) 1.1060(3) 0.37099(14) 0.0451(9) Uani 1 1 d . . . . .
H59 H 0.409607 1.105695 0.339404 0.054 Uiso 1 1 calc R U . . .
C60 C 0.3279(5) 1.1826(3) 0.39048(14) 0.0468(9) Uani 1 1 d . . . . .
H60 H 0.313419 1.233426 0.372153 0.056 Uiso 1 1 calc R U . . .
C61 C 0.2912(5) 1.1828(3) 0.43705(14) 0.0460(8) Uani 1 1 d . . . . .
C62 C 0.3214(5) 1.1093(3) 0.46523(14) 0.0456(8) Uani 1 1 d . . . . .
H62 H 0.301454 1.110642 0.497127 0.055 Uiso 1 1 calc R U . . .
C63 C 0.3808(5) 1.0348(3) 0.44568(14) 0.0429(8) Uani 1 1 d . . . . .
H63 H 0.400747 0.986117 0.464738 0.052 Uiso 1 1 calc R U . . .
C64 C 0.1736(6) 1.3185(3) 0.42919(17) 0.0588(11) Uani 1 1 d . . . . .
H64A H 0.102433 1.283069 0.400533 0.088 Uiso 1 1 calc R U . . .
H64B H 0.265652 1.360950 0.419859 0.088 Uiso 1 1 calc R U . . .
H64C H 0.118315 1.357535 0.447018 0.088 Uiso 1 1 calc R U . . .
C65 C 0.8921(6) 0.4000(3) 0.56645(15) 0.0536(10) Uani 1 1 d . . . . .
H65A H 0.984793 0.392687 0.552679 0.080 Uiso 1 1 calc R U . . .
H65B H 0.900513 0.380456 0.598741 0.080 Uiso 1 1 calc R U . . .
H65C H 0.886446 0.467734 0.567897 0.080 Uiso 1 1 calc R U . . .
C66 C 0.7399(5) 0.3346(3) 0.53459(13) 0.0429(8) Uani 1 1 d . . . . .
C67 C 0.7519(6) 0.2277(3) 0.53321(14) 0.0509(10) Uani 1 1 d . . . . .
H67A H 0.657709 0.185567 0.513231 0.076 Uiso 1 1 calc R U . . .
H67B H 0.760098 0.209119 0.565681 0.076 Uiso 1 1 calc R U . . .
H67C H 0.845631 0.221040 0.519853 0.076 Uiso 1 1 calc R U . . .
C68 C 0.5918(6) 0.3428(3) 0.55773(15) 0.0528(10) Uani 1 1 d . . . . .
H68A H 0.583778 0.410140 0.560133 0.079 Uiso 1 1 calc R U . . .
H68B H 0.602606 0.321768 0.589688 0.079 Uiso 1 1 calc R U . . .
H68C H 0.496596 0.301555 0.537801 0.079 Uiso 1 1 calc R U . . .
B1 B 0.7770(6) 0.4537(3) 0.24195(16) 0.0437(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C61 1.370(4) . ?
O1 C64 1.410(5) . ?
N1 C1 1.431(5) . ?
N1 C16 1.394(4) . ?
N1 C19 1.404(5) . ?
N2 C23 1.411(4) . ?
N2 C25 1.393(4) . ?
N2 C35 1.423(5) . ?
C1 C2 1.403(5) . ?
C1 C6 1.392(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(5) . ?
C4 C5 1.392(5) . ?
C4 C66 1.529(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(5) . ?
C6 C7 1.456(5) . ?
C7 C8 1.381(5) . ?
C7 C16 1.412(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.416(5) . ?
C9 C11 1.537(5) . ?
C9 C14 1.385(5) . ?
C10 H10A 0.9604 . ?
C10 H10B 0.9604 . ?
C10 H10C 0.9604 . ?
C10 C11 1.531(6) . ?
C11 C12 1.528(5) . ?
C11 C13 1.535(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9601 . ?
C13 H13B 0.9601 . ?
C13 H13C 0.9601 . ?
C14 H14 0.9300 . ?
C14 C15 1.413(5) . ?
C15 C16 1.392(5) . ?
C15 B1 1.535(6) . ?
C18 C19 1.431(5) . ?
C18 C23 1.433(5) . ?
C18 B1 1.535(5) . ?
C19 C20 1.402(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(8) . ?
C21 C22 1.392(8) . ?
C21 C44 1.496(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(8) . ?
C24 C25 1.394(5) . ?
C24 C27 1.406(5) . ?
C24 B1 1.548(6) . ?
C25 C26 1.404(5) . ?
C26 C29 1.383(5) . ?
C26 C34 1.439(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(6) . ?
C28 C29 1.399(6) . ?
C28 C31 1.533(5) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9602 . ?
C30 H30B 0.9602 . ?
C30 H30C 0.9602 . ?
C30 C31 1.533(6) . ?
C31 C32 1.536(8) . ?
C31 C33 1.498(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9602 . ?
C33 H33B 0.9602 . ?
C33 H33C 0.9602 . ?
C34 C35 1.418(5) . ?
C34 C39 1.395(5) . ?
C35 C36 1.380(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.384(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.407(5) . ?
C38 C39 1.390(5) . ?
C38 C41 1.533(5) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9601 . ?
C40 H40B 0.9601 . ?
C40 H40C 0.9601 . ?
C40 C41 1.522(5) . ?
C41 C42 1.523(7) . ?
C41 C43 1.525(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.410(5) . ?
C44 C52 1.409(6) . ?
C45 C46 1.435(6) . ?
C45 C50 1.445(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.350(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.421(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.369(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.420(5) . ?
C50 C51 1.415(6) . ?
C51 C57 1.404(5) . ?
C51 C58 1.500(5) . ?
C52 C53 1.422(5) . ?
C52 C57 1.443(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.362(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.419(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.361(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.423(6) . ?
C58 C59 1.386(5) . ?
C58 C63 1.395(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.395(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.381(5) . ?
C61 C62 1.394(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.374(5) . ?
C63 H63 0.9300 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9602 . ?
C65 H65B 0.9602 . ?
C65 H65C 0.9602 . ?
C65 C66 1.533(6) . ?
C66 C67 1.523(5) . ?
C66 C68 1.539(5) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9601 . ?
C68 H68B 0.9601 . ?
C68 H68C 0.9601 . ?

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
C61 O1 C64 116.6(3) . . ?
C16 N1 C1 107.0(3) . . ?
C16 N1 C19 121.4(3) . . ?
C19 N1 C1 131.6(3) . . ?
C23 N2 C35 130.5(3) . . ?
C25 N2 C23 121.8(3) . . ?
C25 N2 C35 107.6(3) . . ?
C2 C1 N1 132.5(3) . . ?
C6 C1 N1 109.1(3) . . ?
C6 C1 C2 118.4(3) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 117.7 . . ?
C2 C3 C4 124.6(3) . . ?
C4 C3 H3 117.8 . . ?
C3 C4 C66 120.8(3) . . ?
C5 C4 C3 116.4(3) . . ?
C5 C4 C66 122.8(3) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 122.5(3) . . ?
C1 C6 C7 107.6(3) . . ?
C5 C6 C7 129.8(3) . . ?
C8 C7 C6 133.8(3) . . ?
C8 C7 C16 120.0(3) . . ?
C16 C7 C6 106.2(3) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C11 119.3(3) . . ?
C14 C9 C8 118.1(3) . . ?
C14 C9 C11 122.6(3) . . ?
H10A C10 H10B 109.4 . . ?
H10A C10 H10C 109.4 . . ?
H10B C10 H10C 109.4 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.4 . . ?
C11 C10 H10C 109.4 . . ?
C10 C11 C9 110.9(3) . . ?
C12 C11 C9 112.2(3) . . ?
C12 C11 C10 107.7(4) . . ?
C12 C11 C13 109.1(3) . . ?
C13 C11 C9 107.5(3) . . ?
C13 C11 C10 109.4(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.3 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.7 . . ?
C11 C13 H13B 109.3 . . ?
C11 C13 H13C 109.4 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14 117.6 . . ?
C9 C14 C15 124.8(3) . . ?
C15 C14 H14 117.7 . . ?
C14 C15 B1 129.6(3) . . ?
C16 C15 C14 114.6(3) . . ?
C16 C15 B1 115.8(3) . . ?
N1 C16 C7 110.1(3) . . ?
C15 C16 N1 127.0(3) . . ?
C15 C16 C7 122.9(3) . . ?
C19 C18 C23 116.2(3) . . ?
C19 C18 B1 122.4(3) . . ?
C23 C18 B1 121.3(3) . . ?
N1 C19 C18 117.9(3) . . ?
N1 C19 C20 120.6(4) . . ?
C18 C19 C20 121.5(4) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C44 121.6(4) . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 C44 118.3(4) . . ?
C21 C22 H22 118.7 . . ?
C21 C22 C23 120.7(6) . . ?
C23 C22 H22 120.4 . . ?
N2 C23 C18 118.2(3) . . ?
N2 C23 C22 120.5(4) . . ?
C22 C23 C18 121.2(4) . . ?
C25 C24 C27 114.4(3) . . ?
C25 C24 B1 115.5(3) . . ?
C27 C24 B1 130.1(4) . . ?
N2 C25 C24 126.6(3) . . ?
N2 C25 C26 110.1(3) . . ?
C24 C25 C26 123.3(3) . . ?
C25 C26 C34 106.8(3) . . ?
C29 C26 C25 119.1(4) . . ?
C29 C26 C34 134.1(4) . . ?
C24 C27 H27 117.7 . . ?
C28 C27 C24 124.8(4) . . ?
C28 C27 H27 117.5 . . ?
C27 C28 C29 117.7(3) . . ?
C27 C28 C31 119.7(4) . . ?
C29 C28 C31 122.6(3) . . ?
C26 C29 C28 120.6(4) . . ?
C26 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
C28 C31 C32 110.7(4) . . ?
C30 C31 C28 111.3(3) . . ?
C30 C31 C32 105.9(4) . . ?
C33 C31 C28 109.0(4) . . ?
C33 C31 C30 111.0(5) . . ?
C33 C31 C32 108.9(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.7 . . ?
C31 C32 H32C 109.3 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.8 . . ?
C31 C33 H33B 109.9 . . ?
C31 C33 H33C 108.8 . . ?
H33A C33 H33B 109.4 . . ?
H33A C33 H33C 109.4 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C26 107.5(3) . . ?
C39 C34 C26 131.9(3) . . ?
C39 C34 C35 120.6(3) . . ?
C34 C35 N2 108.1(3) . . ?
C36 C35 N2 133.1(3) . . ?
C36 C35 C34 118.9(3) . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.4(4) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 118.5 . . ?
C36 C37 C38 123.2(4) . . ?
C38 C37 H37 118.3 . . ?
C37 C38 C41 119.4(3) . . ?
C39 C38 C37 116.9(3) . . ?
C39 C38 C41 123.7(3) . . ?
C34 C39 H39 119.5 . . ?
C38 C39 C34 121.0(3) . . ?
C38 C39 H39 119.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.7 . . ?
C40 C41 C38 111.3(3) . . ?
C42 C41 C38 110.2(4) . . ?
C42 C41 C40 108.1(4) . . ?
C42 C41 C43 109.3(4) . . ?
C43 C41 C38 108.4(4) . . ?
C43 C41 C40 109.5(4) . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.6 . . ?
C41 C42 H42C 109.8 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.4 . . ?
C41 C43 H43C 109.6 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C21 120.5(3) . . ?
C45 C44 C52 120.1(3) . . ?
C52 C44 C21 119.3(3) . . ?
C44 C45 C46 122.2(3) . . ?
C44 C45 C50 119.9(4) . . ?
C46 C45 C50 117.9(3) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.5(3) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.0(4) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4(4) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 119.0 . . ?
C48 C49 C50 121.9(3) . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C45 118.3(3) . . ?
C51 C50 C45 119.9(3) . . ?
C51 C50 C49 121.8(3) . . ?
C50 C51 C57 119.9(3) . . ?
C50 C51 C58 119.7(3) . . ?
C57 C51 C58 120.5(3) . . ?
C44 C52 C53 122.0(3) . . ?
C44 C52 C57 119.8(3) . . ?
C53 C52 C57 118.2(4) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 C52 122.0(4) . . ?
C54 C53 H53 119.0 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 119.8(4) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.3(4) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 119.2 . . ?
C55 C56 C57 121.8(4) . . ?
C57 C56 H56 119.0 . . ?
C51 C57 C52 120.4(4) . . ?
C51 C57 C56 121.6(3) . . ?
C56 C57 C52 118.0(3) . . ?
C59 C58 C51 121.8(3) . . ?
C59 C58 C63 118.0(3) . . ?
C63 C58 C51 120.2(3) . . ?
C58 C59 H59 119.5 . . ?
C58 C59 C60 121.0(4) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.8(4) . . ?
C61 C60 H60 120.1 . . ?
O1 C61 C60 124.9(4) . . ?
O1 C61 C62 115.4(3) . . ?
C60 C61 C62 119.7(3) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 119.7(4) . . ?
C63 C62 H62 120.3 . . ?
C58 C63 H63 119.2 . . ?
C62 C63 C58 121.6(4) . . ?
C62 C63 H63 119.2 . . ?
O1 C64 H64A 109.4 . . ?
O1 C64 H64B 109.6 . . ?
O1 C64 H64C 109.3 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.4 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.7 . . ?
C66 C65 H65C 109.3 . . ?
C4 C66 C68 109.7(3) . . ?
C65 C66 C4 109.5(3) . . ?
C65 C66 C68 109.6(3) . . ?
C67 C66 C4 112.0(3) . . ?
C67 C66 C65 108.3(4) . . ?
C67 C66 C68 107.8(3) . . ?
C66 C67 H67A 109.7 . . ?
C66 C67 H67B 109.4 . . ?
C66 C67 H67C 109.4 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.6 . . ?
C66 C68 H68C 109.4 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C15 B1 C18 115.3(3) . . ?
C15 B1 C24 128.4(3) . . ?
C18 B1 C24 116.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C61 C62 C63 176.7(3) . . . . ?
N1 C1 C2 C3 -176.5(4) . . . . ?
N1 C1 C6 C5 176.1(4) . . . . ?
N1 C1 C6 C7 -0.3(4) . . . . ?
N1 C19 C20 C21 -177.4(4) . . . . ?
N2 C25 C26 C29 -178.3(4) . . . . ?
N2 C25 C26 C34 0.9(5) . . . . ?
N2 C35 C36 C37 -179.0(4) . . . . ?
C1 N1 C16 C7 2.4(4) . . . . ?
C1 N1 C16 C15 -177.6(4) . . . . ?
C1 N1 C19 C18 175.1(4) . . . . ?
C1 N1 C19 C20 -6.5(7) . . . . ?
C1 C2 C3 C4 1.4(6) . . . . ?
C1 C6 C7 C8 -178.7(4) . . . . ?
C1 C6 C7 C16 1.8(4) . . . . ?
C2 C1 C6 C5 -1.2(6) . . . . ?
C2 C1 C6 C7 -177.6(4) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C2 C3 C4 C66 174.8(4) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C3 C4 C66 C65 -65.3(5) . . . . ?
C3 C4 C66 C67 174.6(4) . . . . ?
C3 C4 C66 C68 54.9(5) . . . . ?
C4 C5 C6 C1 0.8(6) . . . . ?
C4 C5 C6 C7 176.4(4) . . . . ?
C5 C4 C66 C65 110.9(4) . . . . ?
C5 C4 C66 C67 -9.1(5) . . . . ?
C5 C4 C66 C68 -128.8(4) . . . . ?
C5 C6 C7 C8 5.2(8) . . . . ?
C5 C6 C7 C16 -174.3(4) . . . . ?
C6 C1 C2 C3 0.1(6) . . . . ?
C6 C7 C8 C9 -178.9(4) . . . . ?
C6 C7 C16 N1 -2.6(5) . . . . ?
C6 C7 C16 C15 177.5(4) . . . . ?
C7 C8 C9 C11 -176.4(4) . . . . ?
C7 C8 C9 C14 1.7(6) . . . . ?
C8 C7 C16 N1 177.8(4) . . . . ?
C8 C7 C16 C15 -2.2(6) . . . . ?
C8 C9 C11 C10 -50.5(5) . . . . ?
C8 C9 C11 C12 -170.9(4) . . . . ?
C8 C9 C11 C13 69.1(5) . . . . ?
C8 C9 C14 C15 -2.7(6) . . . . ?
C9 C14 C15 C16 1.3(6) . . . . ?
C9 C14 C15 B1 -179.3(4) . . . . ?
C11 C9 C14 C15 175.4(4) . . . . ?
C14 C9 C11 C10 131.4(4) . . . . ?
C14 C9 C11 C12 11.0(6) . . . . ?
C14 C9 C11 C13 -109.0(4) . . . . ?
C14 C15 C16 N1 -178.7(4) . . . . ?
C14 C15 C16 C7 1.2(6) . . . . ?
C14 C15 B1 C18 177.5(4) . . . . ?
C14 C15 B1 C24 0.3(8) . . . . ?
C16 N1 C1 C2 175.5(4) . . . . ?
C16 N1 C1 C6 -1.3(4) . . . . ?
C16 N1 C19 C18 -5.0(6) . . . . ?
C16 N1 C19 C20 173.4(4) . . . . ?
C16 C7 C8 C9 0.6(6) . . . . ?
C16 C15 B1 C18 -3.1(6) . . . . ?
C16 C15 B1 C24 179.7(4) . . . . ?
C18 C19 C20 C21 1.0(8) . . . . ?
C19 N1 C1 C2 -4.6(7) . . . . ?
C19 N1 C1 C6 178.6(4) . . . . ?
C19 N1 C16 C7 -177.5(3) . . . . ?
C19 N1 C16 C15 2.5(6) . . . . ?
C19 C18 C23 N2 176.5(4) . . . . ?
C19 C18 C23 C22 -4.1(7) . . . . ?
C19 C18 B1 C15 0.6(6) . . . . ?
C19 C18 B1 C24 178.2(4) . . . . ?
C19 C20 C21 C22 -1.8(9) . . . . ?
C19 C20 C21 C44 178.0(4) . . . . ?
C20 C21 C22 C23 -0.5(10) . . . . ?
C20 C21 C44 C45 75.6(6) . . . . ?
C20 C21 C44 C52 -106.7(5) . . . . ?
C21 C22 C23 N2 -177.1(5) . . . . ?
C21 C22 C23 C18 3.5(9) . . . . ?
C21 C44 C45 C46 -1.4(5) . . . . ?
C21 C44 C45 C50 175.5(3) . . . . ?
C21 C44 C52 C53 4.8(5) . . . . ?
C21 C44 C52 C57 -177.1(3) . . . . ?
C22 C21 C44 C45 -104.7(5) . . . . ?
C22 C21 C44 C52 73.1(6) . . . . ?
C23 N2 C25 C24 -2.3(6) . . . . ?
C23 N2 C25 C26 175.3(4) . . . . ?
C23 N2 C35 C34 -175.2(4) . . . . ?
C23 N2 C35 C36 6.3(8) . . . . ?
C23 C18 C19 N1 -179.7(3) . . . . ?
C23 C18 C19 C20 1.9(6) . . . . ?
C23 C18 B1 C15 -176.2(4) . . . . ?
C23 C18 B1 C24 1.4(6) . . . . ?
C24 C25 C26 C29 -0.5(7) . . . . ?
C24 C25 C26 C34 178.6(4) . . . . ?
C24 C27 C28 C29 2.6(7) . . . . ?
C24 C27 C28 C31 -174.9(4) . . . . ?
C25 N2 C23 C18 7.2(6) . . . . ?
C25 N2 C23 C22 -172.2(5) . . . . ?
C25 N2 C35 C34 0.6(4) . . . . ?
C25 N2 C35 C36 -177.9(5) . . . . ?
C25 C24 C27 C28 -1.5(7) . . . . ?
C25 C24 B1 C15 -179.6(4) . . . . ?
C25 C24 B1 C18 3.2(6) . . . . ?
C25 C26 C29 C28 1.6(7) . . . . ?
C25 C26 C34 C35 -0.5(5) . . . . ?
C25 C26 C34 C39 -179.4(5) . . . . ?
C26 C34 C35 N2 0.0(5) . . . . ?
C26 C34 C35 C36 178.7(4) . . . . ?
C26 C34 C39 C38 179.2(4) . . . . ?
C27 C24 C25 N2 177.8(4) . . . . ?
C27 C24 C25 C26 0.4(6) . . . . ?
C27 C24 B1 C15 -0.5(8) . . . . ?
C27 C24 B1 C18 -177.7(4) . . . . ?
C27 C28 C29 C26 -2.6(7) . . . . ?
C27 C28 C31 C30 -164.1(5) . . . . ?
C27 C28 C31 C32 -46.6(6) . . . . ?
C27 C28 C31 C33 73.1(6) . . . . ?
C29 C26 C34 C35 178.5(5) . . . . ?
C29 C26 C34 C39 -0.4(9) . . . . ?
C29 C28 C31 C30 18.5(7) . . . . ?
C29 C28 C31 C32 136.0(5) . . . . ?
C29 C28 C31 C33 -104.3(6) . . . . ?
C31 C28 C29 C26 174.9(4) . . . . ?
C34 C26 C29 C28 -177.3(5) . . . . ?
C34 C35 C36 C37 2.6(7) . . . . ?
C35 N2 C23 C18 -177.5(4) . . . . ?
C35 N2 C23 C22 3.1(7) . . . . ?
C35 N2 C25 C24 -178.6(4) . . . . ?
C35 N2 C25 C26 -0.9(5) . . . . ?
C35 C34 C39 C38 0.5(7) . . . . ?
C35 C36 C37 C38 -1.2(7) . . . . ?
C36 C37 C38 C39 -0.6(7) . . . . ?
C36 C37 C38 C41 -178.8(5) . . . . ?
C37 C38 C39 C34 1.0(7) . . . . ?
C37 C38 C41 C40 -172.5(4) . . . . ?
C37 C38 C41 C42 -52.5(6) . . . . ?
C37 C38 C41 C43 67.1(5) . . . . ?
C39 C34 C35 N2 179.0(4) . . . . ?
C39 C34 C35 C36 -2.3(6) . . . . ?
C39 C38 C41 C40 9.4(6) . . . . ?
C39 C38 C41 C42 129.4(5) . . . . ?
C39 C38 C41 C43 -111.0(5) . . . . ?
C41 C38 C39 C34 179.1(4) . . . . ?
C44 C21 C22 C23 179.8(5) . . . . ?
C44 C45 C46 C47 176.6(3) . . . . ?
C44 C45 C50 C49 -176.3(3) . . . . ?
C44 C45 C50 C51 2.2(5) . . . . ?
C44 C52 C53 C54 178.2(4) . . . . ?
C44 C52 C57 C51 0.8(5) . . . . ?
C44 C52 C57 C56 -177.8(3) . . . . ?
C45 C44 C52 C53 -177.4(3) . . . . ?
C45 C44 C52 C57 0.7(5) . . . . ?
C45 C46 C47 C48 -0.6(6) . . . . ?
C45 C50 C51 C57 -0.6(5) . . . . ?
C45 C50 C51 C58 178.0(3) . . . . ?
C46 C45 C50 C49 0.8(5) . . . . ?
C46 C45 C50 C51 179.3(3) . . . . ?
C46 C47 C48 C49 1.2(6) . . . . ?
C47 C48 C49 C50 -0.8(5) . . . . ?
C48 C49 C50 C45 -0.2(5) . . . . ?
C48 C49 C50 C51 -178.6(3) . . . . ?
C49 C50 C51 C57 177.7(3) . . . . ?
C49 C50 C51 C58 -3.6(5) . . . . ?
C50 C45 C46 C47 -0.4(5) . . . . ?
C50 C51 C57 C52 -0.8(5) . . . . ?
C50 C51 C57 C56 177.7(3) . . . . ?
C50 C51 C58 C59 107.3(4) . . . . ?
C50 C51 C58 C63 -73.5(5) . . . . ?
C51 C58 C59 C60 177.4(4) . . . . ?
C51 C58 C63 C62 -176.8(4) . . . . ?
C52 C44 C45 C46 -179.2(3) . . . . ?
C52 C44 C45 C50 -2.2(5) . . . . ?
C52 C53 C54 C55 -0.4(6) . . . . ?
C53 C52 C57 C51 179.0(3) . . . . ?
C53 C52 C57 C56 0.4(5) . . . . ?
C53 C54 C55 C56 0.3(6) . . . . ?
C54 C55 C56 C57 0.2(6) . . . . ?
C55 C56 C57 C51 -179.1(4) . . . . ?
C55 C56 C57 C52 -0.5(6) . . . . ?
C57 C51 C58 C59 -74.1(5) . . . . ?
C57 C51 C58 C63 105.1(4) . . . . ?
C57 C52 C53 C54 0.1(6) . . . . ?
C58 C51 C57 C52 -179.5(3) . . . . ?
C58 C51 C57 C56 -0.9(5) . . . . ?
C58 C59 C60 C61 -1.1(6) . . . . ?
C59 C58 C63 C62 2.4(6) . . . . ?
C59 C60 C61 O1 -176.1(4) . . . . ?
C59 C60 C61 C62 3.5(6) . . . . ?
C60 C61 C62 C63 -2.9(6) . . . . ?
C61 C62 C63 C58 -0.1(6) . . . . ?
C63 C58 C59 C60 -1.8(6) . . . . ?
C64 O1 C61 C60 7.3(6) . . . . ?
C64 O1 C61 C62 -172.2(4) . . . . ?
C66 C4 C5 C6 -175.8(4) . . . . ?
B1 C15 C16 N1 1.8(6) . . . . ?
B1 C15 C16 C7 -178.3(4) . . . . ?
B1 C18 C19 N1 3.4(6) . . . . ?
B1 C18 C19 C20 -175.0(4) . . . . ?
B1 C18 C23 N2 -6.6(6) . . . . ?
B1 C18 C23 C22 172.8(5) . . . . ?
B1 C24 C25 N2 -3.0(6) . . . . ?
B1 C24 C25 C26 179.7(4) . . . . ?
B1 C24 C27 C28 179.4(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 0.500 -0.127 0.000 1025.2 98.6 '1.92 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cn
_database_code_depnum_ccdc_archive 'CCDC 2395374'
loop_
_audit_author_name
_audit_author_address
'Jieying Lin'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2024-11-01 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2024-06-18
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H60 B N3'
_chemical_formula_sum            'C79 H88 B N3'
_chemical_formula_weight         1090.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N B'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0311 0.0180 '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                   8.70120(10)
_cell_length_b                   13.9528(2)
_cell_length_c                   27.8978(4)
_cell_angle_alpha                94.4430(10)
_cell_angle_beta                 97.9480(10)
_cell_angle_gamma                104.1950(10)
_cell_volume                     3230.05(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28281
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.2360
_cell_measurement_theta_min      3.2110
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (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 yellow'
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_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  0.0327
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            49198
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.358
_diffrn_reflns_theta_min         3.221
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -82.00   0.50    1.00    --  -45.87-164.00 -80.00   72
  2  ω   -100.00 -75.00   0.50    1.00    --  -45.87 164.00 -55.00   50
  3  ω    -85.00 -39.00   0.50    1.00    --  -45.87 116.00 156.00   92
  4  ω     62.00  87.00   0.50    1.00    --   45.87 164.00 -55.00   50
  5  ω     49.00  83.00   0.50    1.00    --   45.87-116.00  67.00   68
  6  ω     79.00 104.00   0.50    1.00    --   45.87-164.00 -80.00   50
  7  ω   -126.00-101.00   0.50    2.50    --  -99.00-164.00 -80.00   50
  8  ω   -134.00 -84.00   0.50    2.50    --  -99.00 164.00 -55.00  100
  9  ω   -124.00 -94.00   0.50    2.50    --  -99.00-116.00  67.00   60
 10  ω   -109.00 -32.00   0.50    2.50    --  -99.00 116.00 156.00  154
 11  ω     77.00 138.00   0.50    2.50    --   99.00-164.00 -80.00  122
 12  ω    102.00 127.00   0.50    2.50    --   99.00 116.00 156.00   50
 13  ω     36.00 109.00   0.50    2.50    --   99.00-116.00  67.00  146
 14  ω     63.00 104.00   0.50    2.50    --   99.00 164.00 -55.00   82
 15  ω    -15.00  30.00   0.50    1.00    --  -45.87  19.00 -60.00   90
 16  ω    -24.00  29.00   0.50    1.00    --  -45.87  19.00  90.00  106
 17  ω   -119.00 -22.00   0.50    1.00    --  -45.87 -77.00 -30.00  194
 18  ω    -25.00  27.00   0.50    1.00    --  -45.87  19.00-120.00  104
 19  ω    -10.00  21.00   0.50    1.00    --  -45.87  19.00 -90.00   62
 20  ω     22.00 119.00   0.50    1.00    --   45.87  77.00 150.00  194
 21  ω   -169.00-100.00   0.50    2.50    --  -99.00 -30.00  30.00  138
 22  ω   -108.00 -55.00   0.50    2.50    --  -99.00 111.00 -30.25  106
 23  ω   -134.00 -85.00   0.50    2.50    --  -99.00 -94.00  30.00   98
 24  ω   -107.00 -33.00   0.50    2.50    --  -99.00 107.00 -54.35  148
 25  ω    -68.00 -28.00   0.50    2.50    --  -99.00 139.00-167.25   80
 26  ω   -112.00 -81.00   0.50    2.50    --  -99.00 -15.00 120.00   62
 27  ω    -69.00 -26.00   0.50    2.50    --  -99.00  61.00 -60.00   86
 28  ω   -175.00-116.00   0.50    2.50    --  -99.00 -15.00 120.00  118
 29  ω   -122.00 -87.00   0.50    2.50    --  -99.00 139.00-167.25   70
 30  ω    -91.00 -26.00   0.50    2.50    --  -99.00  77.00 150.00  130
 31  ω   -170.00-144.00   0.50    2.50    --  -99.00 -94.00  30.00   52
 32  ω   -169.00 -89.00   0.50    2.50    --  -99.00 -45.00 -90.00  160
 33  ω     82.00 146.00   0.50    2.50    --   99.00 125.00  90.00  128
 34  ω     60.00  85.00   0.50    2.50    --   99.00-125.00 -30.00   50
 35  ω     64.00 112.00   0.50    2.50    --   99.00-125.00  90.00   96
 36  ω     29.00  59.00   0.50    2.50    --   99.00-125.00  90.00   60
 37  ω     29.00  63.00   0.50    2.50    --   99.00 -61.00  30.00   68
 38  ω     32.00  88.00   0.50    2.50    --   99.00 -94.00 120.00  112
 39  ω     36.00  62.00   0.50    2.50    --   99.00 -61.00-150.00   52
 40  ω     28.00  53.00   0.50    2.50    --   99.00 -45.00 -30.00   50
 41  ω     78.00 103.00   0.50    2.50    --   99.00 -94.00 -30.00   50
 42  ω     26.00  70.00   0.50    2.50    --   99.00 -94.00 -30.00   88
 43  ω     28.00 100.00   0.50    2.50    --   99.00 -94.00-120.00  144
 44  ω     37.00  84.00   0.50    2.50    --   99.00-125.00 120.00   94
 45  ω     29.00  54.00   0.50    2.50    --   99.00-125.00 -90.00   50
 46  ω     35.00  66.00   0.50    2.50    --   99.00 -61.00  90.00   62
 47  ω     92.00 170.00   0.50    2.50    --   99.00  45.00  90.00  156
;
_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      0.1344038000
_diffrn_orient_matrix_UB_12      0.0698421000
_diffrn_orient_matrix_UB_13      -0.0208650000
_diffrn_orient_matrix_UB_21      0.1005833000
_diffrn_orient_matrix_UB_22      0.0283443000
_diffrn_orient_matrix_UB_23      0.0513921000
_diffrn_orient_matrix_UB_31      0.0779643000
_diffrn_orient_matrix_UB_32      -0.0864088000
_diffrn_orient_matrix_UB_33      -0.0086478000
_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                10971
_reflns_number_total             12592
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         12592
_refine_ls_number_restraints     624
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          1.062
_refine_ls_shift/su_mean         0.146
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0773P)²+1.8153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1611
_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(C12) \\sim Ueq: with sigma of 0.00008 and sigma for terminal atoms of
0.00016
3. Rigid body (RIGU) restrains
 C21, N1, C10, C31, C32, C9, C26, C30, C33, C37, C14, B1, C12, C27, C29, C34,
 C36, N2, C7, C53, C28, C35, C2, C15, C6, C52, C54, C42, C38, C3, C16, C20, C5,
 C47, C51, C55, C59, C43, C44, C45, C39, C40, C41, C4, C17, C19, C68, C46, C48,
 C50, C56, C58, C18, C69, C70, C71, C60, C49, C57, C61, C65, C22, C23, C24, C62,
  C64, C63, C66, N3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
 N3, N1, C10, C31, C32, C9, C30, C26, C33, C37, C14, B1, C12, C29, C27, C34,
 C36, N2, C7, C53, C28, C35, C2, C15, C6, C52, C54, C42, C38, C3, C16, C20, C5,
 C47, C51, C55, C59, C43, C44, C45, C39, C40, C41, C4, C17, C19, C68, C46, C48,
 C50, C56, C58, C18, C69, C70, C71, C60, C49, C57, C21, C61, C65, C22, C23, C24,
  C62, C64, C63, C66
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.006
 N3, N1, C10, C31, C32, C9, C26, C30, C33, C37, C14, B1, C12, C27, C29, C34,
 C36, N2, C7, C53, C28, C35, C2, C15, C6, C52, C54, C42, C38, C3, C16, C20, C5,
 C47, C51, C55, C59, C43, C44, C45, C39, C40, C41, C4, C17, C19, C68, C46, C48,
 C50, C56, C58, C18, C69, C70, C71, C60, C49, C57, C21, C61, C65, C22, C23, C24,
  C62, C64, C63, C66
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C16(H16), C17(H17), C19(H19), C27(H27), C29(H29), C33(H33),
 C34(H34), C36(H36), C48(H48), C49(H49), C50(H50), C51(H51), C55(H55), C56(H56),
  C57(H57), C58(H58), C61(H61), C62(H62), C64(H64), C65(H65), C8(H8), C1(H1)
4.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.24750(16) 0.37050(9) 0.80242(5) 0.0210(3) Uani 1 1 d . . . . .
N2 N 0.27669(15) 0.54157(9) 0.65732(5) 0.0199(3) Uani 1 1 d . . . . .
N3 N 0.8404(2) -0.31374(14) 0.53372(8) 0.0552(5) Uani 1 1 d . . . . .
C2 C 0.24129(18) 0.62430(11) 0.68048(6) 0.0203(3) Uani 1 1 d . . . . .
C3 C 0.23453(19) 0.69568(11) 0.64820(6) 0.0218(3) Uani 1 1 d . . . . .
C4 C 0.2078(2) 0.78564(12) 0.66461(6) 0.0239(3) Uani 1 1 d . . . . .
H4 H 0.204471 0.834845 0.643055 0.029 Uiso 1 1 calc R U . . .
C5 C 0.18554(19) 0.80409(11) 0.71298(6) 0.0229(3) Uani 1 1 d . . . . .
C6 C 0.18726(19) 0.72906(11) 0.74316(6) 0.0229(3) Uani 1 1 d . . . . .
H6 H 0.168141 0.740893 0.775535 0.028 Uiso 1 1 calc R U . . .
C7 C 0.21568(18) 0.63658(11) 0.72855(6) 0.0215(3) Uani 1 1 d . . . . .
C9 C 0.26514(17) 0.46028(11) 0.73113(5) 0.0193(3) Uani 1 1 d . . . . .
C10 C 0.28454(17) 0.37603(11) 0.75507(5) 0.0194(3) Uani 1 1 d . . . . .
C12 C 0.36921(17) 0.30465(11) 0.68482(5) 0.0194(3) Uani 1 1 d . U . . .
C14 C 0.29599(17) 0.46058(11) 0.68202(5) 0.0193(3) Uani 1 1 d . . . . .
C15 C 0.28766(17) 0.55995(11) 0.60806(5) 0.0195(3) Uani 1 1 d . . . . .
C16 C 0.31084(19) 0.50237(12) 0.56780(6) 0.0237(3) Uani 1 1 d . . . . .
H16 H 0.330174 0.438822 0.570822 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3049(2) 0.54037(12) 0.52329(6) 0.0245(3) Uani 1 1 d . . . . .
H17 H 0.322482 0.501544 0.496074 0.029 Uiso 1 1 calc R U . . .
C18 C 0.27449(18) 0.63259(11) 0.51617(6) 0.0213(3) Uani 1 1 d . . . . .
C19 C 0.25324(19) 0.68931(11) 0.55661(6) 0.0223(3) Uani 1 1 d . . . . .
H19 H 0.233450 0.752676 0.553348 0.027 Uiso 1 1 calc R U . . .
C20 C 0.26076(18) 0.65391(11) 0.60190(6) 0.0211(3) Uani 1 1 d . . . . .
C21 C 0.25392(19) 0.66321(12) 0.46460(6) 0.0231(3) Uani 1 1 d . . . . .
C22 C 0.4000(2) 0.65705(14) 0.44057(6) 0.0311(4) Uani 1 1 d . . . . .
H22A H 0.496949 0.702636 0.459674 0.047 Uiso 1 1 calc R U . . .
H22B H 0.384636 0.675737 0.407438 0.047 Uiso 1 1 calc R U . . .
H22C H 0.411687 0.588851 0.439240 0.047 Uiso 1 1 calc R U . . .
C23 C 0.2355(3) 0.76950(13) 0.46491(6) 0.0348(4) Uani 1 1 d . . . . .
H23A H 0.138096 0.773523 0.478021 0.052 Uiso 1 1 calc R U . . .
H23B H 0.227210 0.787584 0.431578 0.052 Uiso 1 1 calc R U . . .
H23C H 0.329255 0.815495 0.485338 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1019(2) 0.59211(15) 0.43471(7) 0.0352(4) Uani 1 1 d . . . . .
H24A H 0.112085 0.523636 0.434046 0.053 Uiso 1 1 calc R U . . .
H24B H 0.088075 0.609807 0.401360 0.053 Uiso 1 1 calc R U . . .
H24C H 0.008313 0.597466 0.449637 0.053 Uiso 1 1 calc R U . . .
C26 C 0.19928(19) 0.53930(11) 0.81130(6) 0.0230(3) Uani 1 1 d . . . . .
C27 C 0.1675(2) 0.60765(12) 0.84596(6) 0.0268(3) Uani 1 1 d . . . . .
H27 H 0.158487 0.670084 0.836261 0.032 Uiso 1 1 calc R U . . .
C28 C 0.1485(2) 0.58994(12) 0.89362(6) 0.0287(3) Uani 1 1 d . . . . .
C29 C 0.1587(2) 0.49767(13) 0.90813(6) 0.0302(4) Uani 1 1 d . . . . .
H29 H 0.144070 0.483139 0.940155 0.036 Uiso 1 1 calc R U . . .
C30 C 0.1903(2) 0.42726(12) 0.87544(6) 0.0264(3) Uani 1 1 d . . . . .
C31 C 0.21104(19) 0.44952(11) 0.82847(6) 0.0223(3) Uani 1 1 d . . . . .
C32 C 0.24751(19) 0.29498(11) 0.83360(6) 0.0227(3) Uani 1 1 d . . . . .
C33 C 0.2691(2) 0.19941(12) 0.82679(6) 0.0306(4) Uani 1 1 d . . . . .
H33 H 0.286938 0.173369 0.796156 0.037 Uiso 1 1 calc R U . . .
C34 C 0.2641(2) 0.14331(13) 0.86555(6) 0.0317(4) Uani 1 1 d . . . . .
H34 H 0.280133 0.078526 0.860722 0.038 Uiso 1 1 calc R U . . .
C35 C 0.2369(2) 0.17646(12) 0.91147(6) 0.0279(3) Uani 1 1 d . . . . .
C36 C 0.2093(2) 0.27010(12) 0.91726(6) 0.0284(3) Uani 1 1 d . . . . .
H36 H 0.187159 0.294543 0.947598 0.034 Uiso 1 1 calc R U . . .
C37 C 0.2138(2) 0.32872(12) 0.87894(6) 0.0257(3) Uani 1 1 d . . . . .
C38 C 0.2319(3) 0.10741(13) 0.95165(7) 0.0347(4) Uani 1 1 d . . . . .
C39 C 0.2214(3) 0.16066(15) 1.00044(7) 0.0453(5) Uani 1 1 d . . . . .
H39A H 0.310432 0.220875 1.008652 0.068 Uiso 1 1 calc R U . . .
H39B H 0.227942 0.116365 1.025824 0.068 Uiso 1 1 calc R U . . .
H39C H 0.119078 0.178951 0.998219 0.068 Uiso 1 1 calc R U . . .
C40 C 0.3830(3) 0.06975(19) 0.95779(8) 0.0531(6) Uani 1 1 d . . . . .
H40A H 0.386794 0.030047 0.927626 0.080 Uiso 1 1 calc R U . . .
H40B H 0.381321 0.028440 0.984667 0.080 Uiso 1 1 calc R U . . .
H40C H 0.478082 0.126540 0.965029 0.080 Uiso 1 1 calc R U . . .
C41 C 0.0838(3) 0.01872(16) 0.93708(8) 0.0511(5) Uani 1 1 d . . . . .
H41A H -0.013549 0.042700 0.933901 0.077 Uiso 1 1 calc R U . . .
H41B H 0.080391 -0.026851 0.962168 0.077 Uiso 1 1 calc R U . . .
H41C H 0.089971 -0.016362 0.905869 0.077 Uiso 1 1 calc R U . . .
C42 C 0.1252(3) 0.67321(13) 0.92918(7) 0.0356(4) Uani 1 1 d . . . . .
C43 C -0.0005(4) 0.72264(19) 0.90487(8) 0.0583(7) Uani 1 1 d . . . . .
H43A H 0.035511 0.751156 0.876053 0.088 Uiso 1 1 calc R U . . .
H43B H -0.013394 0.775536 0.927987 0.088 Uiso 1 1 calc R U . . .
H43C H -0.103512 0.672715 0.895077 0.088 Uiso 1 1 calc R U . . .
C44 C 0.0637(4) 0.63385(18) 0.97406(8) 0.0614(7) Uani 1 1 d . . . . .
H44A H -0.038668 0.583342 0.964152 0.092 Uiso 1 1 calc R U . . .
H44B H 0.047781 0.688720 0.995285 0.092 Uiso 1 1 calc R U . . .
H44C H 0.142274 0.604085 0.991715 0.092 Uiso 1 1 calc R U . . .
C45 C 0.2820(4) 0.7525(2) 0.94245(13) 0.0877(11) Uani 1 1 d . . . . .
H45A H 0.361960 0.725220 0.961121 0.131 Uiso 1 1 calc R U . . .
H45B H 0.265604 0.809224 0.962193 0.131 Uiso 1 1 calc R U . . .
H45C H 0.320087 0.774373 0.912658 0.131 Uiso 1 1 calc R U . . .
C46 C 0.53104(18) 0.05794(11) 0.62380(5) 0.0202(3) Uani 1 1 d . . . . .
C47 C 0.63764(18) 0.13328(11) 0.65761(5) 0.0206(3) Uani 1 1 d . . . . .
C48 C 0.80112(19) 0.13175(12) 0.67265(6) 0.0254(3) Uani 1 1 d . . . . .
H48 H 0.838105 0.077513 0.660413 0.031 Uiso 1 1 calc R U . . .
C49 C 0.9042(2) 0.20659(13) 0.70412(7) 0.0306(4) Uani 1 1 d . . . . .
H49 H 1.012317 0.204201 0.713403 0.037 Uiso 1 1 calc R U . . .
C50 C 0.8523(2) 0.28824(13) 0.72328(7) 0.0303(4) Uani 1 1 d . . . . .
H50 H 0.925675 0.340130 0.745202 0.036 Uiso 1 1 calc R U . . .
C51 C 0.69755(19) 0.29238(12) 0.71030(6) 0.0253(3) Uani 1 1 d . . . . .
H51 H 0.664008 0.347170 0.723594 0.030 Uiso 1 1 calc R U . . .
C52 C 0.58438(18) 0.21588(11) 0.67703(5) 0.0205(3) Uani 1 1 d . . . . .
C53 C 0.42621(18) 0.22171(11) 0.66207(5) 0.0194(3) Uani 1 1 d . . . . .
C54 C 0.32084(18) 0.14799(11) 0.62714(5) 0.0191(3) Uani 1 1 d . . . . .
C55 C 0.15906(19) 0.15119(11) 0.61016(6) 0.0223(3) Uani 1 1 d . . . . .
H55 H 0.122277 0.205888 0.621913 0.027 Uiso 1 1 calc R U . . .
C56 C 0.05721(19) 0.07775(12) 0.57764(6) 0.0247(3) Uani 1 1 d . . . . .
H56 H -0.049076 0.082026 0.566823 0.030 Uiso 1 1 calc R U . . .
C57 C 0.10838(19) -0.00543(12) 0.55966(6) 0.0238(3) Uani 1 1 d . . . . .
H57 H 0.035742 -0.056899 0.537334 0.029 Uiso 1 1 calc R U . . .
C58 C 0.26149(19) -0.01150(11) 0.57440(5) 0.0213(3) Uani 1 1 d . . . . .
H58 H 0.294331 -0.067326 0.562008 0.026 Uiso 1 1 calc R U . . .
C59 C 0.37374(18) 0.06461(11) 0.60817(5) 0.0200(3) Uani 1 1 d . . . . .
C60 C 0.58628(17) -0.02826(11) 0.60396(6) 0.0210(3) Uani 1 1 d . . . . .
C61 C 0.6068(2) -0.10375(12) 0.63211(6) 0.0263(3) Uani 1 1 d . . . . .
H61 H 0.581066 -0.102243 0.664113 0.032 Uiso 1 1 calc R U . . .
C62 C 0.6647(2) -0.18141(12) 0.61390(6) 0.0294(3) Uani 1 1 d . . . . .
H62 H 0.677791 -0.232817 0.633262 0.035 Uiso 1 1 calc R U . . .
C63 C 0.70313(19) -0.18314(12) 0.56717(6) 0.0273(3) Uani 1 1 d . . . . .
C64 C 0.67872(19) -0.11007(12) 0.53805(6) 0.0266(3) Uani 1 1 d . . . . .
H64 H 0.701801 -0.112649 0.505747 0.032 Uiso 1 1 calc R U . . .
C65 C 0.62048(19) -0.03348(12) 0.55653(6) 0.0235(3) Uani 1 1 d . . . . .
H65 H 0.603497 0.016370 0.536589 0.028 Uiso 1 1 calc R U . . .
C66 C 0.7763(2) -0.25793(13) 0.54893(8) 0.0359(4) Uani 1 1 d . . . . .
C68 C 0.1704(2) 0.90719(11) 0.73213(6) 0.0253(3) Uani 1 1 d . . . . .
C69 C 0.1172(2) 0.90787(12) 0.78234(6) 0.0289(4) Uani 1 1 d . . . . .
H69A H 0.017038 0.856060 0.780818 0.043 Uiso 1 1 calc R U . . .
H69B H 0.099876 0.973011 0.791862 0.043 Uiso 1 1 calc R U . . .
H69C H 0.200862 0.894983 0.806407 0.043 Uiso 1 1 calc R U . . .
C70 C 0.3362(2) 0.98106(13) 0.73633(7) 0.0350(4) Uani 1 1 d . . . . .
H70A H 0.414136 0.960777 0.759538 0.052 Uiso 1 1 calc R U . . .
H70B H 0.329475 1.047879 0.747792 0.052 Uiso 1 1 calc R U . . .
H70C H 0.370659 0.981631 0.704343 0.052 Uiso 1 1 calc R U . . .
C71 C 0.0476(3) 0.94120(14) 0.69726(7) 0.0360(4) Uani 1 1 d . . . . .
H71A H 0.081050 0.944135 0.665155 0.054 Uiso 1 1 calc R U . . .
H71B H 0.041321 1.007330 0.710011 0.054 Uiso 1 1 calc R U . . .
H71C H -0.058001 0.893891 0.694305 0.054 Uiso 1 1 calc R U . . .
B1 B 0.2233(2) 0.54905(13) 0.75799(6) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.34692(18) 0.38363(11) 0.65942(5) 0.0207(3) Uani 1 1 d . . . . .
H8 H 0.366334 0.385154 0.626772 0.025 Uiso 1 1 calc R U . . .
C1 C 0.33945(18) 0.30115(11) 0.73240(6) 0.0204(3) Uani 1 1 d . . . . .
H1 H 0.356558 0.247504 0.749573 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C10 1.4058(19) . ?
N1 C31 1.3984(19) . ?
N1 C32 1.4173(19) . ?
N2 C2 1.3995(18) . ?
N2 C14 1.4006(19) . ?
N2 C15 1.4290(19) . ?
N3 C66 1.151(2) . ?
C2 C3 1.400(2) . ?
C2 C7 1.394(2) . ?
C3 C4 1.387(2) . ?
C3 C20 1.446(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(2) . ?
C5 C6 1.395(2) . ?
C5 C68 1.538(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.413(2) . ?
C7 B1 1.533(2) . ?
C9 C10 1.430(2) . ?
C9 C14 1.432(2) . ?
C9 B1 1.543(2) . ?
C10 C1 1.395(2) . ?
C12 C53 1.498(2) . ?
C12 C8 1.394(2) . ?
C12 C1 1.389(2) . ?
C14 C8 1.397(2) . ?
C15 C16 1.396(2) . ?
C15 C20 1.406(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(2) . ?
C18 C19 1.387(2) . ?
C18 C21 1.532(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(2) . ?
C21 C22 1.534(2) . ?
C21 C23 1.530(2) . ?
C21 C24 1.534(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.408(2) . ?
C26 C31 1.397(2) . ?
C26 B1 1.542(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(2) . ?
C28 C29 1.398(2) . ?
C28 C42 1.539(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(2) . ?
C30 C31 1.396(2) . ?
C30 C37 1.447(2) . ?
C32 C33 1.394(2) . ?
C32 C37 1.409(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.399(2) . ?
C35 C36 1.387(2) . ?
C35 C38 1.532(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(2) . ?
C38 C39 1.525(3) . ?
C38 C40 1.525(3) . ?
C38 C41 1.534(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.539(3) . ?
C42 C44 1.518(3) . ?
C42 C45 1.509(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.408(2) . ?
C46 C59 1.406(2) . ?
C46 C60 1.496(2) . ?
C47 C48 1.432(2) . ?
C47 C52 1.439(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.359(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.418(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.362(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.431(2) . ?
C52 C53 1.406(2) . ?
C53 C54 1.408(2) . ?
C54 C55 1.434(2) . ?
C54 C59 1.442(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.359(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.422(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.364(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.432(2) . ?
C60 C61 1.393(2) . ?
C60 C65 1.396(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.392(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(2) . ?
C63 C64 1.390(2) . ?
C63 C66 1.444(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.385(2) . ?
C65 H65 0.9500 . ?
C68 C69 1.535(2) . ?
C68 C70 1.537(3) . ?
C68 C71 1.531(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C8 H8 0.9500 . ?
C1 H1 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 N1 C32 130.68(12) . . ?
C31 N1 C10 121.94(12) . . ?
C31 N1 C32 107.28(12) . . ?
C2 N2 C14 121.85(12) . . ?
C2 N2 C15 107.04(12) . . ?
C14 N2 C15 131.11(12) . . ?
N2 C2 C3 110.16(13) . . ?
C7 C2 N2 126.40(14) . . ?
C7 C2 C3 123.44(14) . . ?
C2 C3 C20 106.71(13) . . ?
C4 C3 C2 119.43(14) . . ?
C4 C3 C20 133.86(14) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.09(14) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C68 119.77(14) . . ?
C6 C5 C4 118.23(14) . . ?
C6 C5 C68 121.89(14) . . ?
C5 C6 H6 118.0 . . ?
C5 C6 C7 124.04(14) . . ?
C7 C6 H6 118.0 . . ?
C2 C7 C6 114.69(14) . . ?
C2 C7 B1 116.00(13) . . ?
C6 C7 B1 129.30(14) . . ?
C10 C9 C14 116.54(13) . . ?
C10 C9 B1 121.50(13) . . ?
C14 C9 B1 121.85(13) . . ?
N1 C10 C9 118.28(13) . . ?
C1 C10 N1 120.47(13) . . ?
C1 C10 C9 121.25(13) . . ?
C8 C12 C53 121.44(13) . . ?
C1 C12 C53 118.07(13) . . ?
C1 C12 C8 120.49(14) . . ?
N2 C14 C9 118.05(13) . . ?
C8 C14 N2 120.56(13) . . ?
C8 C14 C9 121.38(13) . . ?
C16 C15 N2 132.68(14) . . ?
C16 C15 C20 118.83(14) . . ?
C20 C15 N2 108.41(12) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.27(14) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 118.1 . . ?
C16 C17 C18 123.76(14) . . ?
C18 C17 H17 118.1 . . ?
C17 C18 C21 119.63(13) . . ?
C19 C18 C17 117.26(14) . . ?
C19 C18 C21 122.95(14) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.36(14) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C3 107.62(13) . . ?
C19 C20 C3 130.76(14) . . ?
C19 C20 C15 121.49(14) . . ?
C18 C21 C22 110.23(13) . . ?
C18 C21 C24 108.38(13) . . ?
C23 C21 C18 111.67(13) . . ?
C23 C21 C22 108.44(14) . . ?
C23 C21 C24 108.49(14) . . ?
C24 C21 C22 109.60(14) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.4 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C26 B1 129.86(14) . . ?
C31 C26 C27 114.18(14) . . ?
C31 C26 B1 115.96(13) . . ?
C26 C27 H27 117.8 . . ?
C28 C27 C26 124.44(15) . . ?
C28 C27 H27 117.8 . . ?
C27 C28 C42 119.56(15) . . ?
C29 C28 C27 118.38(15) . . ?
C29 C28 C42 121.99(15) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.70(15) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 119.53(15) . . ?
C29 C30 C37 133.75(15) . . ?
C31 C30 C37 106.69(13) . . ?
C26 C31 N1 126.08(14) . . ?
C30 C31 N1 110.17(13) . . ?
C30 C31 C26 123.74(14) . . ?
C33 C32 N1 132.72(14) . . ?
C33 C32 C37 118.72(14) . . ?
C37 C32 N1 108.53(13) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.62(15) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 118.1 . . ?
C33 C34 C35 123.76(15) . . ?
C35 C34 H34 118.1 . . ?
C34 C35 C38 119.31(15) . . ?
C36 C35 C34 117.10(15) . . ?
C36 C35 C38 123.54(15) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.59(15) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C30 107.32(14) . . ?
C36 C37 C30 131.57(15) . . ?
C36 C37 C32 121.11(14) . . ?
C39 C38 C35 111.60(14) . . ?
C39 C38 C40 108.26(17) . . ?
C39 C38 C41 108.87(17) . . ?
C40 C38 C35 110.10(16) . . ?
C40 C38 C41 109.39(18) . . ?
C41 C38 C35 108.59(16) . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.4 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C28 C42 C43 110.64(16) . . ?
C44 C42 C28 112.02(15) . . ?
C44 C42 C43 106.31(18) . . ?
C45 C42 C28 108.77(17) . . ?
C45 C42 C43 107.3(2) . . ?
C45 C42 C44 111.7(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.4 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.4 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.4 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C60 119.90(13) . . ?
C59 C46 C47 119.96(13) . . ?
C59 C46 C60 120.14(13) . . ?
C46 C47 C48 121.68(14) . . ?
C46 C47 C52 119.99(13) . . ?
C48 C47 C52 118.31(14) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.09(14) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.79(15) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.12(15) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.34(14) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 C47 118.34(14) . . ?
C53 C52 C47 120.08(14) . . ?
C53 C52 C51 121.55(14) . . ?
C52 C53 C12 119.53(13) . . ?
C52 C53 C54 120.02(13) . . ?
C54 C53 C12 120.41(13) . . ?
C53 C54 C55 122.23(13) . . ?
C53 C54 C59 119.81(13) . . ?
C55 C54 C59 117.95(13) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.50(14) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.55(14) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.17(14) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 119.4 . . ?
C57 C58 C59 121.31(14) . . ?
C59 C58 H58 119.3 . . ?
C46 C59 C54 120.10(14) . . ?
C46 C59 C58 121.38(13) . . ?
C58 C59 C54 118.51(13) . . ?
C61 C60 C46 121.37(14) . . ?
C61 C60 C65 118.65(14) . . ?
C65 C60 C46 119.97(14) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.77(15) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.50(15) . . ?
C63 C62 H62 120.3 . . ?
C62 C63 C64 120.46(15) . . ?
C62 C63 C66 120.64(16) . . ?
C64 C63 C66 118.84(16) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.44(15) . . ?
C65 C64 H64 120.3 . . ?
C60 C65 H65 119.4 . . ?
C64 C65 C60 121.12(15) . . ?
C64 C65 H65 119.4 . . ?
N3 C66 C63 176.5(2) . . ?
C5 C68 C70 107.70(13) . . ?
C69 C68 C5 112.14(13) . . ?
C69 C68 C70 108.88(14) . . ?
C71 C68 C5 111.05(13) . . ?
C71 C68 C69 107.70(14) . . ?
C71 C68 C70 109.32(15) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C7 B1 C9 115.64(14) . . ?
C7 B1 C26 128.54(14) . . ?
C26 B1 C9 115.79(13) . . ?
C12 C8 C14 119.94(14) . . ?
C12 C8 H8 120.0 . . ?
C14 C8 H8 120.0 . . ?
C10 C1 H1 119.9 . . ?
C12 C1 C10 120.31(14) . . ?
C12 C1 H1 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C10 C1 C12 177.17(14) . . . . ?
N1 C32 C33 C34 179.16(18) . . . . ?
N1 C32 C37 C30 0.73(18) . . . . ?
N1 C32 C37 C36 -178.70(15) . . . . ?
N2 C2 C3 C4 -177.22(14) . . . . ?
N2 C2 C3 C20 2.33(17) . . . . ?
N2 C2 C7 C6 177.96(14) . . . . ?
N2 C2 C7 B1 -1.7(2) . . . . ?
N2 C14 C8 C12 178.50(14) . . . . ?
N2 C15 C16 C17 175.68(16) . . . . ?
N2 C15 C20 C3 0.73(17) . . . . ?
N2 C15 C20 C19 -175.60(14) . . . . ?
C2 N2 C14 C9 5.2(2) . . . . ?
C2 N2 C14 C8 -173.59(14) . . . . ?
C2 N2 C15 C16 -175.83(16) . . . . ?
C2 N2 C15 C20 0.67(16) . . . . ?
C2 C3 C4 C5 -0.9(2) . . . . ?
C2 C3 C20 C15 -1.86(17) . . . . ?
C2 C3 C20 C19 174.01(16) . . . . ?
C2 C7 B1 C9 2.4(2) . . . . ?
C2 C7 B1 C26 -179.52(15) . . . . ?
C3 C2 C7 C6 -2.1(2) . . . . ?
C3 C2 C7 B1 178.33(15) . . . . ?
C3 C4 C5 C6 -1.6(2) . . . . ?
C3 C4 C5 C68 174.78(15) . . . . ?
C4 C3 C20 C15 177.59(17) . . . . ?
C4 C3 C20 C19 -6.5(3) . . . . ?
C4 C5 C6 C7 2.3(2) . . . . ?
C4 C5 C68 C69 169.87(15) . . . . ?
C4 C5 C68 C70 -70.36(19) . . . . ?
C4 C5 C68 C71 49.3(2) . . . . ?
C5 C6 C7 C2 -0.6(2) . . . . ?
C5 C6 C7 B1 179.01(16) . . . . ?
C6 C5 C68 C69 -13.9(2) . . . . ?
C6 C5 C68 C70 105.85(18) . . . . ?
C6 C5 C68 C71 -134.48(17) . . . . ?
C6 C7 B1 C9 -177.19(15) . . . . ?
C6 C7 B1 C26 0.9(3) . . . . ?
C7 C2 C3 C4 2.8(2) . . . . ?
C7 C2 C3 C20 -177.66(14) . . . . ?
C9 C10 C1 C12 -3.1(2) . . . . ?
C9 C14 C8 C12 -0.2(2) . . . . ?
C10 N1 C31 C26 3.1(2) . . . . ?
C10 N1 C31 C30 -175.82(14) . . . . ?
C10 N1 C32 C33 -6.7(3) . . . . ?
C10 N1 C32 C37 175.32(15) . . . . ?
C10 C9 C14 N2 179.42(13) . . . . ?
C10 C9 C14 C8 -1.8(2) . . . . ?
C10 C9 B1 C7 176.66(14) . . . . ?
C10 C9 B1 C26 -1.7(2) . . . . ?
C12 C53 C54 C55 3.0(2) . . . . ?
C12 C53 C54 C59 -175.45(13) . . . . ?
C14 N2 C2 C3 177.73(13) . . . . ?
C14 N2 C2 C7 -2.3(2) . . . . ?
C14 N2 C15 C16 4.6(3) . . . . ?
C14 N2 C15 C20 -178.90(15) . . . . ?
C14 C9 C10 N1 -176.82(13) . . . . ?
C14 C9 C10 C1 3.5(2) . . . . ?
C14 C9 B1 C7 0.5(2) . . . . ?
C14 C9 B1 C26 -177.88(14) . . . . ?
C15 N2 C2 C3 -1.89(17) . . . . ?
C15 N2 C2 C7 178.10(15) . . . . ?
C15 N2 C14 C9 -175.30(14) . . . . ?
C15 N2 C14 C8 5.9(2) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C16 C15 C20 C3 177.80(14) . . . . ?
C16 C15 C20 C19 1.5(2) . . . . ?
C16 C17 C18 C19 1.6(2) . . . . ?
C16 C17 C18 C21 -173.95(15) . . . . ?
C17 C18 C19 C20 -0.6(2) . . . . ?
C17 C18 C21 C22 -54.70(19) . . . . ?
C17 C18 C21 C23 -175.31(15) . . . . ?
C17 C18 C21 C24 65.24(19) . . . . ?
C18 C19 C20 C3 -176.25(16) . . . . ?
C18 C19 C20 C15 -0.9(2) . . . . ?
C19 C18 C21 C22 129.98(16) . . . . ?
C19 C18 C21 C23 9.4(2) . . . . ?
C19 C18 C21 C24 -110.07(17) . . . . ?
C20 C3 C4 C5 179.75(17) . . . . ?
C20 C15 C16 C17 -0.5(2) . . . . ?
C21 C18 C19 C20 174.78(14) . . . . ?
C26 C27 C28 C29 -1.1(3) . . . . ?
C26 C27 C28 C42 175.97(17) . . . . ?
C27 C26 C31 N1 -177.47(15) . . . . ?
C27 C26 C31 C30 1.3(2) . . . . ?
C27 C26 B1 C7 -1.2(3) . . . . ?
C27 C26 B1 C9 176.96(16) . . . . ?
C27 C28 C29 C30 1.2(3) . . . . ?
C27 C28 C42 C43 46.6(3) . . . . ?
C27 C28 C42 C44 165.0(2) . . . . ?
C27 C28 C42 C45 -71.1(3) . . . . ?
C28 C29 C30 C31 -0.2(3) . . . . ?
C28 C29 C30 C37 177.43(19) . . . . ?
C29 C28 C42 C43 -136.4(2) . . . . ?
C29 C28 C42 C44 -18.0(3) . . . . ?
C29 C28 C42 C45 105.9(3) . . . . ?
C29 C30 C31 N1 177.74(15) . . . . ?
C29 C30 C31 C26 -1.2(3) . . . . ?
C29 C30 C37 C32 -178.0(2) . . . . ?
C29 C30 C37 C36 1.3(4) . . . . ?
C31 N1 C10 C9 -7.6(2) . . . . ?
C31 N1 C10 C1 172.10(14) . . . . ?
C31 N1 C32 C33 176.98(18) . . . . ?
C31 N1 C32 C37 -1.00(18) . . . . ?
C31 C26 C27 C28 -0.1(3) . . . . ?
C31 C26 B1 C7 179.13(15) . . . . ?
C31 C26 B1 C9 -2.8(2) . . . . ?
C31 C30 C37 C32 -0.18(19) . . . . ?
C31 C30 C37 C36 179.16(18) . . . . ?
C32 N1 C10 C9 176.53(15) . . . . ?
C32 N1 C10 C1 -3.8(2) . . . . ?
C32 N1 C31 C26 179.77(15) . . . . ?
C32 N1 C31 C30 0.90(18) . . . . ?
C32 C33 C34 C35 0.7(3) . . . . ?
C33 C32 C37 C30 -177.58(16) . . . . ?
C33 C32 C37 C36 3.0(3) . . . . ?
C33 C34 C35 C36 1.8(3) . . . . ?
C33 C34 C35 C38 179.30(19) . . . . ?
C34 C35 C36 C37 -1.8(3) . . . . ?
C34 C35 C38 C39 173.09(18) . . . . ?
C34 C35 C38 C40 52.8(2) . . . . ?
C34 C35 C38 C41 -66.9(2) . . . . ?
C35 C36 C37 C30 -179.77(18) . . . . ?
C35 C36 C37 C32 -0.5(3) . . . . ?
C36 C35 C38 C39 -9.6(3) . . . . ?
C36 C35 C38 C40 -129.8(2) . . . . ?
C36 C35 C38 C41 110.4(2) . . . . ?
C37 C30 C31 N1 -0.44(19) . . . . ?
C37 C30 C31 C26 -179.35(15) . . . . ?
C37 C32 C33 C34 -3.0(3) . . . . ?
C38 C35 C36 C37 -179.23(17) . . . . ?
C42 C28 C29 C30 -175.79(17) . . . . ?
C46 C47 C48 C49 177.85(16) . . . . ?
C46 C47 C52 C51 -178.30(14) . . . . ?
C46 C47 C52 C53 -0.3(2) . . . . ?
C46 C60 C61 C62 -177.31(15) . . . . ?
C46 C60 C65 C64 177.04(14) . . . . ?
C47 C46 C59 C54 -0.7(2) . . . . ?
C47 C46 C59 C58 -179.01(14) . . . . ?
C47 C46 C60 C61 74.4(2) . . . . ?
C47 C46 C60 C65 -104.75(17) . . . . ?
C47 C48 C49 C50 0.4(3) . . . . ?
C47 C52 C53 C12 176.24(13) . . . . ?
C47 C52 C53 C54 -1.6(2) . . . . ?
C48 C47 C52 C51 0.1(2) . . . . ?
C48 C47 C52 C53 178.09(14) . . . . ?
C48 C49 C50 C51 0.1(3) . . . . ?
C49 C50 C51 C52 -0.5(3) . . . . ?
C50 C51 C52 C47 0.4(2) . . . . ?
C50 C51 C52 C53 -177.52(16) . . . . ?
C51 C52 C53 C12 -5.9(2) . . . . ?
C51 C52 C53 C54 176.31(14) . . . . ?
C52 C47 C48 C49 -0.5(2) . . . . ?
C52 C53 C54 C55 -179.13(14) . . . . ?
C52 C53 C54 C59 2.4(2) . . . . ?
C53 C12 C8 C14 -179.01(13) . . . . ?
C53 C12 C1 C10 -179.31(13) . . . . ?
C53 C54 C55 C56 -177.78(15) . . . . ?
C53 C54 C59 C46 -1.3(2) . . . . ?
C53 C54 C59 C58 177.13(13) . . . . ?
C54 C55 C56 C57 0.5(2) . . . . ?
C55 C54 C59 C46 -179.81(13) . . . . ?
C55 C54 C59 C58 -1.4(2) . . . . ?
C55 C56 C57 C58 -1.0(2) . . . . ?
C56 C57 C58 C59 0.3(2) . . . . ?
C57 C58 C59 C46 179.31(14) . . . . ?
C57 C58 C59 C54 0.9(2) . . . . ?
C59 C46 C47 C48 -176.91(14) . . . . ?
C59 C46 C47 C52 1.5(2) . . . . ?
C59 C46 C60 C61 -106.59(18) . . . . ?
C59 C46 C60 C65 74.28(19) . . . . ?
C59 C54 C55 C56 0.7(2) . . . . ?
C60 C46 C47 C48 2.1(2) . . . . ?
C60 C46 C47 C52 -179.52(13) . . . . ?
C60 C46 C59 C54 -179.70(13) . . . . ?
C60 C46 C59 C58 2.0(2) . . . . ?
C60 C61 C62 C63 0.4(3) . . . . ?
C61 C60 C65 C64 -2.1(2) . . . . ?
C61 C62 C63 C64 -2.3(3) . . . . ?
C61 C62 C63 C66 174.63(16) . . . . ?
C62 C63 C64 C65 2.1(2) . . . . ?
C63 C64 C65 C60 0.2(2) . . . . ?
C65 C60 C61 C62 1.8(2) . . . . ?
C66 C63 C64 C65 -174.95(15) . . . . ?
C68 C5 C6 C7 -173.94(15) . . . . ?
B1 C9 C10 N1 6.8(2) . . . . ?
B1 C9 C10 C1 -172.89(14) . . . . ?
B1 C9 C14 N2 -4.2(2) . . . . ?
B1 C9 C14 C8 174.55(14) . . . . ?
B1 C26 C27 C28 -179.82(17) . . . . ?
B1 C26 C31 N1 2.3(2) . . . . ?
B1 C26 C31 C30 -178.98(15) . . . . ?
C8 C12 C53 C52 106.72(17) . . . . ?
C8 C12 C53 C54 -75.45(19) . . . . ?
C8 C12 C1 C10 0.9(2) . . . . ?
C1 C12 C53 C52 -73.02(18) . . . . ?
C1 C12 C53 C54 104.82(17) . . . . ?
C1 C12 C8 C14 0.7(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.351 0.000 1032.0 223.6 '2 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.383
_oxdiff_exptl_absorpt_empirical_full_min 0.632
