# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_cxy3436
_database_code_depnum_ccdc_archive 'CCDC 2130844'
loop_
_audit_author_name
_audit_author_address
'Jianmei Han'
;Shenzhen University
China
;
_audit_update_record             
;
2021-12-24 deposited with the CCDC.	2022-03-02 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H73 B N2 O2'
_chemical_formula_sum            'C70 H81 B N2 O4'
_chemical_formula_weight         1025.17
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.398(6)
_cell_length_b                   21.296(5)
_cell_length_c                   11.522(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.490(10)
_cell_angle_gamma                90
_cell_volume                     6192(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6351
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.129
_cell_measurement_theta_min      3.482
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.439
_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 0.1467 before and 0.1053 after correction.
 The Ratio of minimum to maximum transmission is 0.59.

Final HKLF 4 output contains 108013 reflections, Rint = 0.1157
 (35875 with I > 3sig(I), Rint = 0.0874)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.976
_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            11242
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.072
_diffrn_reflns_theta_min         3.503
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.11
_diffrn_source_power             0.05550000000000001
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8864
_reflns_number_total             11242
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         11242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0919
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1806P)²+2.1524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2572
_refine_ls_wR_factor_ref         0.2688
_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(C2) = Uanis(C17)
Uanis(C33) = Uanis(C69)
Uanis(C65) = Uanis(C67)
3. Others
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=1-FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C16(H16), C26(H26), C30(H30), C32(H32), C38(H38), C40(H40),
 C42(H42), C44(H44), C50(H50), C52(H52), C54(H54), C56(H56), C62(H62), C66(H66),
  C5(H5), C21(H21), C45(H45)
4.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C43(H43A,H43B,H43C), C23(H23A,H23B,H23C), C51(H51A,H51B,
 H51C), C13(H13A,H13B,H13C), C27(H27A,H27B,H27C), C55(H55A,H55B,H55C), C7(H7A,
 H7B,H7C), C57(H57A,H57B,H57C), C29(H29A,H29B,H29C), C59(H59A,H59B,H59C),
 C15(H15A,H15B,H15C), C61(H61A,H61B,H61C), C31(H31A,H31B,H31C), C63(H63A,H63B,
 H63C), C2(H2A,H2B,H2C), C65(H65A,H65B,H65C), C33(H33A,H33B,H33C), C67(H67A,
 H67B,H67C), C17(H17A,H17B,H17C), C69(H69A,H69B,H69C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.64402(6) 0.68039(8) 0.48937(16) 0.0429(4) Uani 1 1 d . . . . .
O2 O 0.81915(6) 0.68667(8) 0.69814(16) 0.0444(4) Uani 1 1 d . . . . .
N2 N 0.62231(8) 0.79556(10) 0.57744(19) 0.0417(5) Uani 1 1 d . . . . .
N1 N 0.80045(8) 0.80601(10) 0.7813(2) 0.0425(5) Uani 1 1 d . . . . .
C1 C 0.61538(9) 0.83638(12) 0.4823(2) 0.0405(6) Uani 1 1 d . . . . .
C4 C 0.57508(10) 0.78800(12) 0.6232(2) 0.0410(6) Uani 1 1 d . . . . .
C6 C 0.61826(10) 0.56264(12) 0.2658(2) 0.0457(6) Uani 1 1 d . . . . .
H6 H 0.589634 0.551785 0.209013 0.055 Uiso 1 1 calc R U . . .
C8 C 0.88075(10) 0.82976(12) 0.8821(2) 0.0423(6) Uani 1 1 d . . . . .
C10 C 0.54522(10) 0.89761(12) 0.3769(2) 0.0455(6) Uani 1 1 d . . . . .
H10 H 0.509487 0.911654 0.367944 0.055 Uiso 1 1 calc R U . . .
C12 C 0.56223(9) 0.85715(12) 0.4692(2) 0.0414(6) Uani 1 1 d . . . . .
C14 C 0.80038(10) 0.59195(13) 0.5783(2) 0.0425(6) Uani 1 1 d . . . . .
C16 C 0.82454(11) 0.94662(13) 0.6013(3) 0.0485(6) Uani 1 1 d . . . . .
H16 H 0.809962 0.970459 0.535707 0.058 Uiso 1 1 calc R U . . .
C18 C 0.75982(10) 0.76906(12) 0.7181(2) 0.0417(6) Uani 1 1 d . . . . .
C20 C 0.83927(9) 0.78613(12) 0.8706(2) 0.0419(6) Uani 1 1 d . . . . .
C22 C 0.66546(10) 0.52807(12) 0.2709(2) 0.0450(6) Uani 1 1 d . . . . .
C24 C 0.53657(10) 0.82628(12) 0.5597(2) 0.0408(6) Uani 1 1 d . . . . .
C26 C 0.56270(11) 0.75131(12) 0.7166(2) 0.0458(6) Uani 1 1 d . . . . .
H26 H 0.588456 0.724902 0.758122 0.055 Uiso 1 1 calc R U . . .
C28 C 0.57867(10) 0.91759(13) 0.2990(2) 0.0449(6) Uani 1 1 d . . . . .
C30 C 0.61220(10) 0.61166(12) 0.3403(2) 0.0431(6) Uani 1 1 d . . . . .
H30 H 0.579571 0.633829 0.335519 0.052 Uiso 1 1 calc R U . . .
C32 C 0.64990(10) 0.85566(13) 0.4055(2) 0.0450(6) Uani 1 1 d . . . . .
H32 H 0.685759 0.842070 0.414544 0.054 Uiso 1 1 calc R U . . .
C34 C 0.47273(11) 0.79288(13) 0.6846(3) 0.0496(7) Uani 1 1 d . . . . .
C36 C 0.83200(10) 0.62775(12) 0.6614(2) 0.0428(6) Uani 1 1 d . . . . .
C38 C 0.70986(10) 0.79438(12) 0.6907(2) 0.0424(6) Uani 1 1 d . . . . .
H38 H 0.701660 0.833267 0.724814 0.051 Uiso 1 1 calc R U . . .
C40 C 0.63120(10) 0.89536(13) 0.3144(3) 0.0471(6) Uani 1 1 d . . . . .
H40 H 0.654783 0.908027 0.260461 0.057 Uiso 1 1 calc R U . . .
C42 C 0.84153(10) 0.73276(13) 0.9402(2) 0.0447(6) Uani 1 1 d . . . . .
H42 H 0.812426 0.704547 0.936833 0.054 Uiso 1 1 calc R U . . .
C44 C 0.79670(10) 0.89561(13) 0.6357(2) 0.0472(6) Uani 1 1 d . . . . .
H44 H 0.763534 0.884251 0.594617 0.057 Uiso 1 1 calc R U . . .
C46 C 0.68270(10) 0.70726(12) 0.5661(2) 0.0412(6) Uani 1 1 d . . . . .
C48 C 0.65414(10) 0.62896(12) 0.4233(2) 0.0416(6) Uani 1 1 d . . . . .
C50 C 0.48575(10) 0.82827(12) 0.5913(3) 0.0459(6) Uani 1 1 d . . . . .
H50 H 0.459698 0.853962 0.548922 0.055 Uiso 1 1 calc R U . . .
C52 C 0.89825(10) 0.54843(14) 0.6848(2) 0.0486(6) Uani 1 1 d . . . . .
H52 H 0.931286 0.533540 0.721359 0.058 Uiso 1 1 calc R U . . .
C54 C 0.92626(10) 0.81777(13) 0.9597(2) 0.0451(6) Uani 1 1 d . . . . .
H54 H 0.953995 0.847915 0.968355 0.054 Uiso 1 1 calc R U . . .
C56 C 0.51265(12) 0.75467(13) 0.7458(3) 0.0501(6) Uani 1 1 d . . . . .
H56 H 0.503772 0.730453 0.810059 0.060 Uiso 1 1 calc R U . . .
C58 C 0.95681(13) 1.03160(18) 0.6830(3) 0.0671(9) Uani 1 1 d . . . . .
H58A H 0.951141 1.041331 0.763813 0.101 Uiso 1 1 calc R U . . .
H58B H 0.974468 1.067102 0.649577 0.101 Uiso 1 1 calc R U . . .
H58C H 0.979054 0.994061 0.681774 0.101 Uiso 1 1 calc R U . . .
C60 C 0.73208(9) 0.67875(12) 0.5936(2) 0.0412(6) Uani 1 1 d . . . . .
C62 C 0.82063(10) 0.53333(13) 0.5507(2) 0.0461(6) Uani 1 1 d . . . . .
H62 H 0.800270 0.508078 0.494305 0.055 Uiso 1 1 calc R U . . .
C64 C 0.87408(10) 0.96461(13) 0.6604(2) 0.0455(6) Uani 1 1 d . . . . .
C66 C 0.88760(10) 0.72161(13) 1.0153(2) 0.0450(6) Uani 1 1 d . . . . .
H66 H 0.889468 0.684879 1.062384 0.054 Uiso 1 1 calc R U . . .
C68 C 0.90309(11) 1.01953(14) 0.6107(3) 0.0497(7) Uani 1 1 d . . . . .
C70 C 0.66951(11) 0.47383(13) 0.1859(3) 0.0493(7) Uani 1 1 d . . . . .
C35 C 0.67110(9) 0.76465(12) 0.6145(2) 0.0409(6) Uani 1 1 d . . . . .
C9 C 0.77005(9) 0.71091(12) 0.6702(2) 0.0417(6) Uani 1 1 d . . . . .
C37 C 0.81848(10) 0.86092(12) 0.7328(2) 0.0419(6) Uani 1 1 d . . . . .
C19 C 0.93148(10) 0.76251(14) 1.0244(2) 0.0456(6) Uani 1 1 d . . . . .
C39 C 0.86754(10) 0.87785(12) 0.7947(2) 0.0416(6) Uani 1 1 d . . . . .
C5 C 0.70567(10) 0.54630(13) 0.3569(2) 0.0444(6) Uani 1 1 d . . . . .
H5 H 0.737866 0.523216 0.362794 0.053 Uiso 1 1 calc R U . . .
C41 C 0.86879(10) 0.51031(14) 0.6014(2) 0.0466(6) Uani 1 1 d . . . . .
C21 C 0.88059(10) 0.60664(14) 0.7149(3) 0.0493(7) Uani 1 1 d . . . . .
H21 H 0.901151 0.631849 0.771015 0.059 Uiso 1 1 calc R U . . .
C43 C 0.60130(14) 0.98925(17) 0.1340(3) 0.0671(9) Uani 1 1 d . . . . .
H43A H 0.585687 1.016547 0.070752 0.101 Uiso 1 1 calc R U . . .
H43B H 0.622649 0.956628 0.101704 0.101 Uiso 1 1 calc R U . . .
H43C H 0.623866 1.014266 0.191082 0.101 Uiso 1 1 calc R U . . .
C11 C 0.70215(9) 0.59618(12) 0.4353(2) 0.0411(6) Uani 1 1 d . . . . .
C45 C 0.89460(10) 0.92955(13) 0.7584(2) 0.0439(6) Uani 1 1 d . . . . .
H45 H 0.927446 0.941384 0.800414 0.053 Uiso 1 1 calc R U . . .
C23 C 0.66700(15) 0.49887(16) 0.0588(3) 0.0643(8) Uani 1 1 d . . . . .
H23A H 0.633785 0.521886 0.039061 0.096 Uiso 1 1 calc R U . . .
H23B H 0.668601 0.463509 0.004907 0.096 Uiso 1 1 calc R U . . .
H23C H 0.697041 0.527038 0.052282 0.096 Uiso 1 1 calc R U . . .
C47 C 0.55760(12) 0.95884(15) 0.1931(3) 0.0559(7) Uani 1 1 d . . . . .
C3 C 0.98334(11) 0.74463(15) 1.0999(2) 0.0526(7) Uani 1 1 d . . . . .
C49 C 0.89034(11) 0.44645(14) 0.5705(3) 0.0525(7) Uani 1 1 d . . . . .
C25 C 0.41771(12) 0.79154(16) 0.7234(3) 0.0614(8) Uani 1 1 d . . . . .
C51 C 0.91341(15) 1.0041(2) 0.4853(3) 0.0717(10) Uani 1 1 d . . . . .
H51A H 0.931943 1.039325 0.453143 0.108 Uiso 1 1 calc R U . . .
H51B H 0.879577 0.996969 0.437271 0.108 Uiso 1 1 calc R U . . .
H51C H 0.935300 0.966228 0.485337 0.108 Uiso 1 1 calc R U . . .
C13 C 0.85736(14) 0.41668(17) 0.4643(3) 0.0687(9) Uani 1 1 d . . . . .
H13A H 0.874696 0.378103 0.441963 0.103 Uiso 1 1 calc R U . . .
H13B H 0.854525 0.446283 0.398742 0.103 Uiso 1 1 calc R U . . .
H13C H 0.821846 0.406691 0.484477 0.103 Uiso 1 1 calc R U . . .
B1 B 0.74568(11) 0.61900(14) 0.5322(3) 0.0431(6) Uani 1 1 d . . . . .
C27 C 0.89203(18) 0.40324(17) 0.6768(3) 0.0786(11) Uani 1 1 d . . . . .
H27A H 0.856007 0.397021 0.697403 0.118 Uiso 1 1 calc R U . . .
H27B H 0.914008 0.422384 0.742778 0.118 Uiso 1 1 calc R U . . .
H27C H 0.907161 0.362604 0.658262 0.118 Uiso 1 1 calc R U . . .
C55 C 0.62441(15) 0.42828(16) 0.1924(4) 0.0722(10) Uani 1 1 d . . . . .
H55A H 0.625616 0.411798 0.272075 0.108 Uiso 1 1 calc R U . . .
H55B H 0.627697 0.393518 0.137954 0.108 Uiso 1 1 calc R U . . .
H55C H 0.590630 0.449940 0.171439 0.108 Uiso 1 1 calc R U . . .
C7 C 0.87014(15) 1.07939(16) 0.6104(4) 0.0715(9) Uani 1 1 d . . . . .
H7A H 0.865428 1.090955 0.690864 0.107 Uiso 1 1 calc R U . . .
H7B H 0.835410 1.072255 0.566025 0.107 Uiso 1 1 calc R U . . .
H7C H 0.888408 1.113424 0.573982 0.107 Uiso 1 1 calc R U . . .
C57 C 0.94620(14) 0.4551(2) 0.5377(4) 0.0736(10) Uani 1 1 d . . . . .
H57A H 0.959448 0.414932 0.511421 0.110 Uiso 1 1 calc R U . . .
H57B H 0.969394 0.469974 0.605912 0.110 Uiso 1 1 calc R U . . .
H57C H 0.945763 0.486047 0.474608 0.110 Uiso 1 1 calc R U . . .
C29 C 0.42024(16) 0.8152(2) 0.8502(4) 0.0829(12) Uani 1 1 d . . . . .
H29A H 0.433710 0.858357 0.854665 0.124 Uiso 1 1 calc R U . . .
H29B H 0.443950 0.788122 0.901214 0.124 Uiso 1 1 calc R U . . .
H29C H 0.384678 0.814175 0.875472 0.124 Uiso 1 1 calc R U . . .
C59 C 0.52339(15) 1.01126(17) 0.2339(4) 0.0746(11) Uani 1 1 d . . . . .
H59A H 0.512464 1.039437 0.168355 0.112 Uiso 1 1 calc R U . . .
H59B H 0.543761 1.034944 0.296664 0.112 Uiso 1 1 calc R U . . .
H59C H 0.491918 0.993152 0.262970 0.112 Uiso 1 1 calc R U . . .
C15 C 0.72218(15) 0.43799(17) 0.2132(4) 0.0738(10) Uani 1 1 d . . . . .
H15A H 0.751881 0.466878 0.208312 0.111 Uiso 1 1 calc R U . . .
H15B H 0.723904 0.403934 0.156600 0.111 Uiso 1 1 calc R U . . .
H15C H 0.724231 0.420388 0.292198 0.111 Uiso 1 1 calc R U . . .
C61 C 0.37882(12) 0.83306(19) 0.6443(4) 0.0798(12) Uani 1 1 d . . . . .
H61A H 0.343737 0.831483 0.671879 0.120 Uiso 1 1 calc R U . . .
H61B H 0.376397 0.817558 0.563779 0.120 Uiso 1 1 calc R U . . .
H61C H 0.391661 0.876488 0.647015 0.120 Uiso 1 1 calc R U . . .
C31 C 0.39609(15) 0.72455(19) 0.7156(5) 0.0875(13) Uani 1 1 d . . . . .
H31A H 0.418444 0.697488 0.769499 0.131 Uiso 1 1 calc R U . . .
H31B H 0.396170 0.708914 0.635636 0.131 Uiso 1 1 calc R U . . .
H31C H 0.359774 0.724265 0.736710 0.131 Uiso 1 1 calc R U . . .
C63 C 0.5251(2) 0.9167(2) 0.1034(4) 0.0930(14) Uani 1 1 d . . . . .
H63A H 0.495766 0.897642 0.139277 0.139 Uiso 1 1 calc R U . . .
H63B H 0.547912 0.883521 0.077663 0.139 Uiso 1 1 calc R U . . .
H63C H 0.510927 0.941973 0.035935 0.139 Uiso 1 1 calc R U . . .
C2 C 1.0290(4) 0.7514(6) 1.0290(11) 0.085(2) Uani 0.382(4) 1 d . . P A 1
H2A H 1.023380 0.724091 0.960179 0.127 Uiso 0.382(4) 1 calc R U P A 1
H2B H 1.061886 0.739282 1.076496 0.127 Uiso 0.382(4) 1 calc R U P A 1
H2C H 1.031574 0.795117 1.003878 0.127 Uiso 0.382(4) 1 calc R U P A 1
C65 C 0.9848(4) 0.6832(5) 1.1583(9) 0.0734(14) Uani 0.382(4) 1 d . . P A 1
H65A H 0.954874 0.679940 1.204821 0.110 Uiso 0.382(4) 1 calc R U P A 1
H65B H 1.018084 0.678936 1.209545 0.110 Uiso 0.382(4) 1 calc R U P A 1
H65C H 0.982265 0.649785 1.099462 0.110 Uiso 0.382(4) 1 calc R U P A 1
C33 C 0.9949(4) 0.7968(6) 1.2021(9) 0.0823(16) Uani 0.382(4) 1 d . . P A 1
H33A H 0.997219 0.838439 1.166893 0.123 Uiso 0.382(4) 1 calc R U P A 1
H33B H 1.028392 0.787026 1.249486 0.123 Uiso 0.382(4) 1 calc R U P A 1
H33C H 0.966006 0.796440 1.251806 0.123 Uiso 0.382(4) 1 calc R U P A 1
C67 C 0.9727(2) 0.7304(3) 1.2238(5) 0.0734(14) Uani 0.618(4) 1 d . . P A 2
H67A H 0.960798 0.768663 1.260140 0.110 Uiso 0.618(4) 1 calc R U P A 2
H67B H 1.005329 0.715180 1.268588 0.110 Uiso 0.618(4) 1 calc R U P A 2
H67C H 0.945189 0.698107 1.222848 0.110 Uiso 0.618(4) 1 calc R U P A 2
C17 C 1.0255(2) 0.7930(4) 1.0976(7) 0.085(2) Uani 0.618(4) 1 d . . P A 2
H17A H 1.031011 0.802033 1.016436 0.127 Uiso 0.618(4) 1 calc R U P A 2
H17B H 1.058610 0.777210 1.139638 0.127 Uiso 0.618(4) 1 calc R U P A 2
H17C H 1.014803 0.831433 1.135188 0.127 Uiso 0.618(4) 1 calc R U P A 2
C69 C 1.0026(2) 0.6813(4) 1.0492(6) 0.0823(16) Uani 0.618(4) 1 d . . P A 2
H69A H 0.974898 0.649455 1.050562 0.123 Uiso 0.618(4) 1 calc R U P A 2
H69B H 1.034868 0.667116 1.096722 0.123 Uiso 0.618(4) 1 calc R U P A 2
H69C H 1.010223 0.687911 0.968518 0.123 Uiso 0.618(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C46 1.370(3) . ?
O1 C48 1.374(3) . ?
O2 C36 1.375(3) . ?
O2 C9 1.355(3) . ?
N2 C1 1.394(3) . ?
N2 C4 1.373(3) . ?
N2 C35 1.425(3) . ?
N1 C18 1.430(3) . ?
N1 C20 1.407(3) . ?
N1 C37 1.396(3) . ?
C1 C12 1.412(3) . ?
C1 C32 1.377(4) . ?
C4 C24 1.412(3) . ?
C4 C26 1.394(4) . ?
C6 H6 0.9500 . ?
C6 C22 1.402(4) . ?
C6 C30 1.371(4) . ?
C8 C20 1.400(4) . ?
C8 C54 1.403(4) . ?
C8 C39 1.449(4) . ?
C10 H10 0.9500 . ?
C10 C12 1.399(4) . ?
C10 C28 1.371(4) . ?
C12 C24 1.449(4) . ?
C14 C36 1.403(4) . ?
C14 C62 1.400(4) . ?
C14 B1 1.542(4) . ?
C16 H16 0.9500 . ?
C16 C44 1.379(4) . ?
C16 C64 1.414(4) . ?
C18 C38 1.382(3) . ?
C18 C9 1.392(4) . ?
C20 C42 1.389(4) . ?
C22 C70 1.525(4) . ?
C22 C5 1.395(4) . ?
C24 C50 1.381(4) . ?
C26 H26 0.9500 . ?
C26 C56 1.353(4) . ?
C28 C40 1.408(4) . ?
C28 C47 1.549(4) . ?
C30 H30 0.9500 . ?
C30 C48 1.398(4) . ?
C32 H32 0.9500 . ?
C32 C40 1.389(4) . ?
C34 C50 1.383(4) . ?
C34 C56 1.423(4) . ?
C34 C25 1.515(4) . ?
C36 C21 1.390(4) . ?
C38 H38 0.9500 . ?
C38 C35 1.395(4) . ?
C40 H40 0.9500 . ?
C42 H42 0.9500 . ?
C42 C66 1.394(4) . ?
C44 H44 0.9500 . ?
C44 C37 1.401(4) . ?
C46 C60 1.397(3) . ?
C46 C35 1.389(4) . ?
C48 C11 1.398(3) . ?
C50 H50 0.9500 . ?
C52 H52 0.9500 . ?
C52 C41 1.407(4) . ?
C52 C21 1.376(4) . ?
C54 H54 0.9500 . ?
C54 C19 1.391(4) . ?
C56 H56 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C68 1.538(4) . ?
C60 C9 1.409(4) . ?
C60 B1 1.514(4) . ?
C62 H62 0.9500 . ?
C62 C41 1.384(3) . ?
C64 C68 1.528(4) . ?
C64 C45 1.404(4) . ?
C66 H66 0.9500 . ?
C66 C19 1.409(4) . ?
C68 C51 1.533(5) . ?
C68 C7 1.525(5) . ?
C70 C23 1.553(4) . ?
C70 C55 1.509(4) . ?
C70 C15 1.541(4) . ?
C37 C39 1.411(3) . ?
C19 C3 1.542(4) . ?
C39 C45 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C11 1.404(4) . ?
C41 C49 1.523(4) . ?
C21 H21 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C47 1.512(5) . ?
C11 B1 1.558(4) . ?
C45 H45 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C47 C59 1.521(5) . ?
C47 C63 1.538(5) . ?
C3 C2 1.499(12) . ?
C3 C65 1.470(11) . ?
C3 C33 1.622(11) . ?
C3 C67 1.513(7) . ?
C3 C17 1.488(7) . ?
C3 C69 1.570(7) . ?
C49 C13 1.539(4) . ?
C49 C27 1.529(5) . ?
C49 C57 1.520(5) . ?
C25 C29 1.540(6) . ?
C25 C61 1.544(5) . ?
C25 C31 1.528(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 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
C46 O1 C48 121.65(19) . . ?
C9 O2 C36 121.2(2) . . ?
C1 N2 C35 123.5(2) . . ?
C4 N2 C1 109.7(2) . . ?
C4 N2 C35 126.8(2) . . ?
C20 N1 C18 127.8(2) . . ?
C37 N1 C18 120.5(2) . . ?
C37 N1 C20 108.1(2) . . ?
N2 C1 C12 108.3(2) . . ?
C32 C1 N2 131.2(2) . . ?
C32 C1 C12 120.5(2) . . ?
N2 C4 C24 108.5(2) . . ?
N2 C4 C26 130.2(2) . . ?
C26 C4 C24 121.3(2) . . ?
C22 C6 H6 119.0 . . ?
C30 C6 H6 119.0 . . ?
C30 C6 C22 122.0(2) . . ?
C20 C8 C54 119.8(2) . . ?
C20 C8 C39 106.9(2) . . ?
C54 C8 C39 133.0(2) . . ?
C12 C10 H10 119.1 . . ?
C28 C10 H10 119.1 . . ?
C28 C10 C12 121.9(2) . . ?
C1 C12 C24 106.4(2) . . ?
C10 C12 C1 118.9(2) . . ?
C10 C12 C24 134.6(2) . . ?
C36 C14 B1 117.1(2) . . ?
C62 C14 C36 116.3(2) . . ?
C62 C14 B1 126.5(2) . . ?
C44 C16 H16 118.9 . . ?
C44 C16 C64 122.2(3) . . ?
C64 C16 H16 118.9 . . ?
C38 C18 N1 119.5(2) . . ?
C38 C18 C9 117.6(2) . . ?
C9 C18 N1 122.4(2) . . ?
C8 C20 N1 109.1(2) . . ?
C42 C20 N1 130.4(2) . . ?
C42 C20 C8 120.5(2) . . ?
C6 C22 C70 119.4(2) . . ?
C5 C22 C6 115.9(2) . . ?
C5 C22 C70 124.7(2) . . ?
C4 C24 C12 107.1(2) . . ?
C50 C24 C4 119.6(2) . . ?
C50 C24 C12 133.3(2) . . ?
C4 C26 H26 121.2 . . ?
C56 C26 C4 117.6(2) . . ?
C56 C26 H26 121.2 . . ?
C10 C28 C40 117.5(3) . . ?
C10 C28 C47 120.5(2) . . ?
C40 C28 C47 121.9(3) . . ?
C6 C30 H30 120.1 . . ?
C6 C30 C48 119.9(2) . . ?
C48 C30 H30 120.1 . . ?
C1 C32 H32 120.7 . . ?
C1 C32 C40 118.6(2) . . ?
C40 C32 H32 120.7 . . ?
C50 C34 C56 118.5(3) . . ?
C50 C34 C25 123.3(2) . . ?
C56 C34 C25 118.2(3) . . ?
O2 C36 C14 124.6(2) . . ?
O2 C36 C21 112.8(2) . . ?
C21 C36 C14 122.5(2) . . ?
C18 C38 H38 119.0 . . ?
C18 C38 C35 122.1(2) . . ?
C35 C38 H38 119.0 . . ?
C28 C40 H40 118.7 . . ?
C32 C40 C28 122.6(3) . . ?
C32 C40 H40 118.7 . . ?
C20 C42 H42 120.8 . . ?
C20 C42 C66 118.4(2) . . ?
C66 C42 H42 120.8 . . ?
C16 C44 H44 120.8 . . ?
C16 C44 C37 118.4(2) . . ?
C37 C44 H44 120.8 . . ?
O1 C46 C60 121.6(2) . . ?
O1 C46 C35 117.2(2) . . ?
C35 C46 C60 121.1(2) . . ?
O1 C48 C30 114.4(2) . . ?
O1 C48 C11 124.0(2) . . ?
C30 C48 C11 121.6(2) . . ?
C24 C50 C34 120.0(2) . . ?
C24 C50 H50 120.0 . . ?
C34 C50 H50 120.0 . . ?
C41 C52 H52 119.0 . . ?
C21 C52 H52 119.0 . . ?
C21 C52 C41 121.9(2) . . ?
C8 C54 H54 119.4 . . ?
C19 C54 C8 121.2(2) . . ?
C19 C54 H54 119.4 . . ?
C26 C56 C34 122.9(3) . . ?
C26 C56 H56 118.5 . . ?
C34 C56 H56 118.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C68 C58 H58A 109.5 . . ?
C68 C58 H58B 109.5 . . ?
C68 C58 H58C 109.5 . . ?
C46 C60 C9 117.7(2) . . ?
C46 C60 B1 120.4(2) . . ?
C9 C60 B1 121.6(2) . . ?
C14 C62 H62 118.3 . . ?
C41 C62 C14 123.3(3) . . ?
C41 C62 H62 118.3 . . ?
C16 C64 C68 117.9(2) . . ?
C45 C64 C16 118.2(3) . . ?
C45 C64 C68 123.9(2) . . ?
C42 C66 H66 118.6 . . ?
C42 C66 C19 122.8(3) . . ?
C19 C66 H66 118.6 . . ?
C64 C68 C58 111.2(2) . . ?
C64 C68 C51 109.3(3) . . ?
C51 C68 C58 108.1(3) . . ?
C7 C68 C58 108.4(3) . . ?
C7 C68 C64 110.7(2) . . ?
C7 C68 C51 109.2(3) . . ?
C22 C70 C23 110.3(2) . . ?
C22 C70 C15 111.3(2) . . ?
C55 C70 C22 110.4(3) . . ?
C55 C70 C23 108.5(3) . . ?
C55 C70 C15 108.5(3) . . ?
C15 C70 C23 107.8(3) . . ?
C38 C35 N2 120.4(2) . . ?
C46 C35 N2 120.2(2) . . ?
C46 C35 C38 119.0(2) . . ?
O2 C9 C18 116.9(2) . . ?
O2 C9 C60 120.7(2) . . ?
C18 C9 C60 122.4(2) . . ?
N1 C37 C44 130.1(2) . . ?
N1 C37 C39 108.8(2) . . ?
C44 C37 C39 121.0(2) . . ?
C54 C19 C66 117.2(2) . . ?
C54 C19 C3 122.3(2) . . ?
C66 C19 C3 120.5(2) . . ?
C37 C39 C8 107.0(2) . . ?
C45 C39 C8 133.4(2) . . ?
C45 C39 C37 119.3(2) . . ?
C22 C5 H5 117.5 . . ?
C22 C5 C11 125.0(2) . . ?
C11 C5 H5 117.5 . . ?
C52 C41 C49 119.8(2) . . ?
C62 C41 C52 117.4(3) . . ?
C62 C41 C49 122.8(3) . . ?
C36 C21 H21 120.7 . . ?
C52 C21 C36 118.5(3) . . ?
C52 C21 H21 120.7 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C47 C43 H43A 109.5 . . ?
C47 C43 H43B 109.5 . . ?
C47 C43 H43C 109.5 . . ?
C48 C11 C5 115.6(2) . . ?
C48 C11 B1 117.1(2) . . ?
C5 C11 B1 127.3(2) . . ?
C64 C45 H45 119.6 . . ?
C39 C45 C64 120.9(2) . . ?
C39 C45 H45 119.6 . . ?
C70 C23 H23A 109.5 . . ?
C70 C23 H23B 109.5 . . ?
C70 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C43 C47 C28 113.1(3) . . ?
C43 C47 C59 107.4(3) . . ?
C43 C47 C63 108.2(3) . . ?
C59 C47 C28 109.4(3) . . ?
C59 C47 C63 110.8(3) . . ?
C63 C47 C28 108.1(3) . . ?
C19 C3 C33 108.3(4) . . ?
C19 C3 C69 106.5(3) . . ?
C2 C3 C19 109.4(4) . . ?
C2 C3 C33 104.1(7) . . ?
C65 C3 C19 117.0(4) . . ?
C65 C3 C2 110.8(6) . . ?
C65 C3 C33 106.5(6) . . ?
C67 C3 C19 110.5(3) . . ?
C67 C3 C69 106.0(4) . . ?
C17 C3 C19 113.0(3) . . ?
C17 C3 C67 111.1(5) . . ?
C17 C3 C69 109.4(5) . . ?
C41 C49 C13 112.1(2) . . ?
C41 C49 C27 109.2(3) . . ?
C27 C49 C13 110.6(3) . . ?
C57 C49 C41 108.6(3) . . ?
C57 C49 C13 107.0(3) . . ?
C57 C49 C27 109.3(3) . . ?
C34 C25 C29 109.4(3) . . ?
C34 C25 C61 111.4(3) . . ?
C34 C25 C31 109.7(3) . . ?
C29 C25 C61 109.1(3) . . ?
C31 C25 C29 109.7(3) . . ?
C31 C25 C61 107.4(3) . . ?
C68 C51 H51A 109.5 . . ?
C68 C51 H51B 109.5 . . ?
C68 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C13 H13A 109.5 . . ?
C49 C13 H13B 109.5 . . ?
C49 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 B1 C11 132.0(3) . . ?
C60 B1 C14 113.4(2) . . ?
C60 B1 C11 114.6(2) . . ?
C49 C27 H27A 109.5 . . ?
C49 C27 H27B 109.5 . . ?
C49 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C70 C55 H55A 109.5 . . ?
C70 C55 H55B 109.5 . . ?
C70 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C68 C7 H7A 109.5 . . ?
C68 C7 H7B 109.5 . . ?
C68 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C49 C57 H57A 109.5 . . ?
C49 C57 H57B 109.5 . . ?
C49 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C47 C59 H59A 109.5 . . ?
C47 C59 H59B 109.5 . . ?
C47 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C70 C15 H15A 109.5 . . ?
C70 C15 H15B 109.5 . . ?
C70 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C61 H61A 109.5 . . ?
C25 C61 H61B 109.5 . . ?
C25 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C47 C63 H63A 109.5 . . ?
C47 C63 H63B 109.5 . . ?
C47 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C65 H65A 109.5 . . ?
C3 C65 H65B 109.5 . . ?
C3 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C3 C33 H33A 109.5 . . ?
C3 C33 H33B 109.5 . . ?
C3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C3 C67 H67A 109.5 . . ?
C3 C67 H67B 109.5 . . ?
C3 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C3 C17 H17A 109.5 . . ?
C3 C17 H17B 109.5 . . ?
C3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C69 H69A 109.5 . . ?
C3 C69 H69B 109.5 . . ?
C3 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?

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 C46 C60 C9 177.8(2) . . . . ?
O1 C46 C60 B1 4.3(4) . . . . ?
O1 C46 C35 N2 -4.7(4) . . . . ?
O1 C46 C35 C38 -178.4(2) . . . . ?
O1 C48 C11 C5 -177.7(2) . . . . ?
O1 C48 C11 B1 1.8(4) . . . . ?
O2 C36 C21 C52 -179.4(3) . . . . ?
N2 C1 C12 C10 -178.4(2) . . . . ?
N2 C1 C12 C24 -0.9(3) . . . . ?
N2 C1 C32 C40 177.3(3) . . . . ?
N2 C4 C24 C12 1.5(3) . . . . ?
N2 C4 C24 C50 -178.2(2) . . . . ?
N2 C4 C26 C56 177.5(3) . . . . ?
N1 C18 C38 C35 170.0(2) . . . . ?
N1 C18 C9 O2 8.1(4) . . . . ?
N1 C18 C9 C60 -170.3(2) . . . . ?
N1 C20 C42 C66 173.9(3) . . . . ?
N1 C37 C39 C8 2.1(3) . . . . ?
N1 C37 C39 C45 176.8(2) . . . . ?
C1 N2 C4 C24 -2.1(3) . . . . ?
C1 N2 C4 C26 178.9(3) . . . . ?
C1 N2 C35 C38 86.0(3) . . . . ?
C1 N2 C35 C46 -87.6(3) . . . . ?
C1 C12 C24 C4 -0.3(3) . . . . ?
C1 C12 C24 C50 179.3(3) . . . . ?
C1 C32 C40 C28 1.2(4) . . . . ?
C4 N2 C1 C12 1.9(3) . . . . ?
C4 N2 C1 C32 -176.2(3) . . . . ?
C4 N2 C35 C38 -97.7(3) . . . . ?
C4 N2 C35 C46 88.7(3) . . . . ?
C4 C24 C50 C34 0.0(4) . . . . ?
C4 C26 C56 C34 1.0(4) . . . . ?
C6 C22 C70 C23 65.9(3) . . . . ?
C6 C22 C70 C55 -53.9(4) . . . . ?
C6 C22 C70 C15 -174.5(3) . . . . ?
C6 C22 C5 C11 -0.9(4) . . . . ?
C6 C30 C48 O1 177.3(2) . . . . ?
C6 C30 C48 C11 -2.0(4) . . . . ?
C8 C20 C42 C66 -4.6(4) . . . . ?
C8 C54 C19 C66 -4.8(4) . . . . ?
C8 C54 C19 C3 173.1(3) . . . . ?
C8 C39 C45 C64 172.4(3) . . . . ?
C10 C12 C24 C4 176.5(3) . . . . ?
C10 C12 C24 C50 -3.8(5) . . . . ?
C10 C28 C40 C32 -1.2(4) . . . . ?
C10 C28 C47 C43 166.1(3) . . . . ?
C10 C28 C47 C59 46.4(4) . . . . ?
C10 C28 C47 C63 -74.2(4) . . . . ?
C12 C1 C32 C40 -0.6(4) . . . . ?
C12 C10 C28 C40 0.6(4) . . . . ?
C12 C10 C28 C47 176.0(3) . . . . ?
C12 C24 C50 C34 -179.6(3) . . . . ?
C14 C36 C21 C52 0.1(4) . . . . ?
C14 C62 C41 C52 0.1(4) . . . . ?
C14 C62 C41 C49 -180.0(3) . . . . ?
C16 C44 C37 N1 -175.9(3) . . . . ?
C16 C44 C37 C39 0.5(4) . . . . ?
C16 C64 C68 C58 -178.3(3) . . . . ?
C16 C64 C68 C51 -59.1(3) . . . . ?
C16 C64 C68 C7 61.2(4) . . . . ?
C16 C64 C45 C39 1.4(4) . . . . ?
C18 N1 C20 C8 160.8(2) . . . . ?
C18 N1 C20 C42 -17.9(5) . . . . ?
C18 N1 C37 C44 13.7(4) . . . . ?
C18 N1 C37 C39 -162.9(2) . . . . ?
C18 C38 C35 N2 -172.5(2) . . . . ?
C18 C38 C35 C46 1.1(4) . . . . ?
C20 N1 C18 C38 140.7(3) . . . . ?
C20 N1 C18 C9 -47.4(4) . . . . ?
C20 N1 C37 C44 173.8(3) . . . . ?
C20 N1 C37 C39 -2.9(3) . . . . ?
C20 C8 C54 C19 1.2(4) . . . . ?
C20 C8 C39 C37 -0.5(3) . . . . ?
C20 C8 C39 C45 -174.2(3) . . . . ?
C20 C42 C66 C19 0.8(4) . . . . ?
C22 C6 C30 C48 0.9(4) . . . . ?
C22 C5 C11 C48 -0.1(4) . . . . ?
C22 C5 C11 B1 -179.5(3) . . . . ?
C24 C4 C26 C56 -1.4(4) . . . . ?
C26 C4 C24 C12 -179.4(2) . . . . ?
C26 C4 C24 C50 0.9(4) . . . . ?
C28 C10 C12 C1 0.0(4) . . . . ?
C28 C10 C12 C24 -176.5(3) . . . . ?
C30 C6 C22 C70 179.7(3) . . . . ?
C30 C6 C22 C5 0.5(4) . . . . ?
C30 C48 C11 C5 1.6(4) . . . . ?
C30 C48 C11 B1 -179.0(2) . . . . ?
C32 C1 C12 C10 0.0(4) . . . . ?
C32 C1 C12 C24 177.4(2) . . . . ?
C36 O2 C9 C18 175.7(2) . . . . ?
C36 O2 C9 C60 -5.8(4) . . . . ?
C36 C14 C62 C41 0.4(4) . . . . ?
C36 C14 B1 C60 -5.4(4) . . . . ?
C36 C14 B1 C11 174.8(3) . . . . ?
C38 C18 C9 O2 -179.8(2) . . . . ?
C38 C18 C9 C60 1.7(4) . . . . ?
C40 C28 C47 C43 -18.7(4) . . . . ?
C40 C28 C47 C59 -138.4(3) . . . . ?
C40 C28 C47 C63 101.0(4) . . . . ?
C42 C66 C19 C54 3.9(4) . . . . ?
C42 C66 C19 C3 -174.1(3) . . . . ?
C44 C16 C64 C68 176.5(3) . . . . ?
C44 C16 C64 C45 -1.1(4) . . . . ?
C44 C37 C39 C8 -175.0(2) . . . . ?
C44 C37 C39 C45 -0.2(4) . . . . ?
C46 O1 C48 C30 -173.2(2) . . . . ?
C46 O1 C48 C11 6.1(4) . . . . ?
C46 C60 C9 O2 -178.3(2) . . . . ?
C46 C60 C9 C18 0.0(4) . . . . ?
C46 C60 B1 C14 -176.6(2) . . . . ?
C46 C60 B1 C11 3.2(4) . . . . ?
C48 O1 C46 C60 -9.3(4) . . . . ?
C48 O1 C46 C35 169.8(2) . . . . ?
C48 C11 B1 C14 173.7(3) . . . . ?
C48 C11 B1 C60 -6.0(4) . . . . ?
C50 C34 C56 C26 -0.2(4) . . . . ?
C50 C34 C25 C29 -119.5(3) . . . . ?
C50 C34 C25 C61 1.2(5) . . . . ?
C50 C34 C25 C31 120.0(4) . . . . ?
C52 C41 C49 C13 -170.7(3) . . . . ?
C52 C41 C49 C27 66.4(4) . . . . ?
C52 C41 C49 C57 -52.7(4) . . . . ?
C54 C8 C20 N1 -175.1(2) . . . . ?
C54 C8 C20 C42 3.7(4) . . . . ?
C54 C8 C39 C37 172.2(3) . . . . ?
C54 C8 C39 C45 -1.5(5) . . . . ?
C54 C19 C3 C2 -49.5(7) . . . . ?
C54 C19 C3 C65 -176.4(6) . . . . ?
C54 C19 C3 C33 63.4(6) . . . . ?
C54 C19 C3 C67 126.5(4) . . . . ?
C54 C19 C3 C17 1.3(6) . . . . ?
C54 C19 C3 C69 -118.8(4) . . . . ?
C56 C34 C50 C24 -0.3(4) . . . . ?
C56 C34 C25 C29 61.9(4) . . . . ?
C56 C34 C25 C61 -177.3(3) . . . . ?
C56 C34 C25 C31 -58.5(4) . . . . ?
C60 C46 C35 N2 174.4(2) . . . . ?
C60 C46 C35 C38 0.8(4) . . . . ?
C62 C14 C36 O2 178.9(2) . . . . ?
C62 C14 C36 C21 -0.5(4) . . . . ?
C62 C14 B1 C60 170.5(3) . . . . ?
C62 C14 B1 C11 -9.2(5) . . . . ?
C62 C41 C49 C13 9.4(4) . . . . ?
C62 C41 C49 C27 -113.5(3) . . . . ?
C62 C41 C49 C57 127.4(3) . . . . ?
C64 C16 C44 C37 0.2(4) . . . . ?
C66 C19 C3 C2 128.3(6) . . . . ?
C66 C19 C3 C65 1.4(6) . . . . ?
C66 C19 C3 C33 -118.8(6) . . . . ?
C66 C19 C3 C67 -55.7(5) . . . . ?
C66 C19 C3 C17 179.1(5) . . . . ?
C66 C19 C3 C69 59.0(4) . . . . ?
C68 C64 C45 C39 -176.1(3) . . . . ?
C70 C22 C5 C11 180.0(3) . . . . ?
C35 N2 C1 C12 178.7(2) . . . . ?
C35 N2 C1 C32 0.6(4) . . . . ?
C35 N2 C4 C24 -178.8(2) . . . . ?
C35 N2 C4 C26 2.2(4) . . . . ?
C35 C46 C60 C9 -1.3(4) . . . . ?
C35 C46 C60 B1 -174.8(2) . . . . ?
C9 O2 C36 C14 11.0(4) . . . . ?
C9 O2 C36 C21 -169.4(2) . . . . ?
C9 C18 C38 C35 -2.3(4) . . . . ?
C9 C60 B1 C14 10.2(4) . . . . ?
C9 C60 B1 C11 -170.0(2) . . . . ?
C37 N1 C18 C38 -63.5(3) . . . . ?
C37 N1 C18 C9 108.4(3) . . . . ?
C37 N1 C20 C8 2.5(3) . . . . ?
C37 N1 C20 C42 -176.1(3) . . . . ?
C37 C39 C45 C64 -0.7(4) . . . . ?
C39 C8 C20 N1 -1.2(3) . . . . ?
C39 C8 C20 C42 177.5(2) . . . . ?
C39 C8 C54 C19 -170.7(3) . . . . ?
C5 C22 C70 C23 -115.0(3) . . . . ?
C5 C22 C70 C55 125.2(3) . . . . ?
C5 C22 C70 C15 4.6(4) . . . . ?
C5 C11 B1 C14 -6.9(5) . . . . ?
C5 C11 B1 C60 173.4(3) . . . . ?
C41 C52 C21 C36 0.5(5) . . . . ?
C21 C52 C41 C62 -0.6(4) . . . . ?
C21 C52 C41 C49 179.5(3) . . . . ?
C45 C64 C68 C58 -0.8(4) . . . . ?
C45 C64 C68 C51 118.4(3) . . . . ?
C45 C64 C68 C7 -121.3(3) . . . . ?
C47 C28 C40 C32 -176.5(3) . . . . ?
C25 C34 C50 C24 -178.9(3) . . . . ?
C25 C34 C56 C26 178.4(3) . . . . ?
B1 C14 C36 O2 -4.7(4) . . . . ?
B1 C14 C36 C21 175.8(3) . . . . ?
B1 C14 C62 C41 -175.6(3) . . . . ?
B1 C60 C9 O2 -5.0(4) . . . . ?
B1 C60 C9 C18 173.4(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 0.241 0.750 -0.570 606.2 136.4 '2 C4H8O2'
2 0.500 0.000 0.500 21.2 2.1 ?
3 0.500 0.500 0.000 21.2 2.1 ?
4 0.759 0.250 -0.297 606.2 136.3 '2 C4H8O2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
