# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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#######################################################################

data_mo_221006_bno_dpac_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2g714x
_database_code_depnum_ccdc_archive 'CCDC 2270878'
loop_
_audit_author_name
_audit_author_address
'Xingyu Huang'
;Shenzhen University
China
;
_audit_update_record             
;
2023-06-19 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_audit_creation_date             2022-10-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H55 B N2 O'
_chemical_formula_sum            'C61 H55 B N2 O'
_chemical_formula_weight         842.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6117(3)
_cell_length_b                   28.5813(8)
_cell_length_c                   14.5834(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.2900(10)
_cell_angle_gamma                90
_cell_volume                     4831.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0891 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.9245.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            72191
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.127
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6608
_reflns_number_total             10665
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         10665
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0808P)²+1.2825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1804
_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. Restrained distances
 C33-C34 = C33-C35 = C33-C36 = C33A-C34A = C33A-C35A = C33A-C36A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C31 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C33A \\sim C34A \\sim C35A
\\sim C36A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(C33A)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(C33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C10(H10), C12(H12), C22(H22), C24(H24), C29(H29),
 C30(H30), C32(H32), C38(H38), C39(H39), C40(H40), C41(H41), C46(H46), C47(H47),
  C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
 C57(H57), C58(H58), C59(H59), C60(H60), C61(H61)
5.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F),
 C36A(H36D,H36E,H36F)
;
_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 0.53708(12) 0.39038(5) 0.58508(10) 0.0625(4) Uani 1 1 d . . . . .
N1 N 0.84646(13) 0.50208(5) 0.56843(10) 0.0441(4) Uani 1 1 d . . . . .
N2 N 0.85838(14) 0.37622(5) 0.79647(10) 0.0479(4) Uani 1 1 d . . . . .
C1 C 1.02963(17) 0.60344(7) 0.55350(13) 0.0511(5) Uani 1 1 d . . . . .
H1 H 1.033786 0.627854 0.511662 0.061 Uiso 1 1 calc R . . . .
C2 C 1.10305(17) 0.60334(7) 0.63182(13) 0.0499(5) Uani 1 1 d . . . . .
C3 C 1.09463(19) 0.56506(8) 0.69083(14) 0.0573(5) Uani 1 1 d . . . . .
H3 H 1.145339 0.563510 0.742469 0.069 Uiso 1 1 calc R . . . .
C4 C 1.01532(18) 0.52946(7) 0.67673(14) 0.0556(5) Uani 1 1 d . . . . .
H4 H 1.011861 0.504980 0.718496 0.067 Uiso 1 1 calc R . . . .
C5 C 0.94073(16) 0.53097(7) 0.59880(12) 0.0449(4) Uani 1 1 d . . . . .
C6 C 0.94998(17) 0.56784(7) 0.53621(12) 0.0468(4) Uani 1 1 d . . . . .
C7 C 0.86115(17) 0.56059(7) 0.46305(12) 0.0478(5) Uani 1 1 d . . . . .
C8 C 0.79779(16) 0.52138(7) 0.48712(12) 0.0444(4) Uani 1 1 d . . . . .
C9 C 0.70025(16) 0.50525(7) 0.43647(12) 0.0472(5) Uani 1 1 d . . . . .
C10 C 0.67440(18) 0.53023(8) 0.35434(13) 0.0559(5) Uani 1 1 d . . . . .
H10 H 0.610095 0.520998 0.317832 0.067 Uiso 1 1 calc R . . . .
C11 C 0.73850(18) 0.56761(8) 0.32449(13) 0.0579(5) Uani 1 1 d . . . . .
C12 C 0.83170(18) 0.58330(8) 0.38110(13) 0.0562(5) Uani 1 1 d . . . . .
H12 H 0.874151 0.609084 0.363711 0.067 Uiso 1 1 calc R . . . .
C13 C 1.18431(18) 0.64430(7) 0.65675(14) 0.0547(5) Uani 1 1 d . . . . .
C14 C 1.2272(3) 0.66771(12) 0.5717(2) 0.1051(11) Uani 1 1 d . . . . .
H14A H 1.261778 0.644688 0.533988 0.158 Uiso 1 1 calc GR . . . .
H14B H 1.283342 0.691105 0.589620 0.158 Uiso 1 1 calc GR . . . .
H14C H 1.163480 0.682130 0.537583 0.158 Uiso 1 1 calc GR . . . .
C15 C 1.1196(3) 0.67926(10) 0.7123(2) 0.0953(9) Uani 1 1 d . . . . .
H15A H 1.053146 0.690296 0.676446 0.143 Uiso 1 1 calc GR . . . .
H15B H 1.169130 0.705178 0.728700 0.143 Uiso 1 1 calc GR . . . .
H15C H 1.095297 0.664463 0.767083 0.143 Uiso 1 1 calc GR . . . .
C16 C 1.2898(2) 0.62821(10) 0.7159(2) 0.0913(9) Uani 1 1 d . . . . .
H16A H 1.266408 0.619129 0.775434 0.137 Uiso 1 1 calc GR . . . .
H16B H 1.344393 0.653365 0.722336 0.137 Uiso 1 1 calc GR . . . .
H16C H 1.324723 0.602004 0.687102 0.137 Uiso 1 1 calc GR . . . .
C17 C 0.7111(2) 0.59141(10) 0.23077(16) 0.0757(7) Uani 1 1 d . . . . .
C18 C 0.5992(3) 0.57404(15) 0.1837(2) 0.1278(15) Uani 1 1 d . . . . .
H18A H 0.606127 0.541365 0.169878 0.192 Uiso 1 1 calc GR . . . .
H18B H 0.583370 0.591231 0.127887 0.192 Uiso 1 1 calc GR . . . .
H18C H 0.537286 0.578550 0.223740 0.192 Uiso 1 1 calc GR . . . .
C19 C 0.8100(3) 0.58159(16) 0.17000(19) 0.1234(14) Uani 1 1 d . . . . .
H19A H 0.880253 0.593936 0.198347 0.185 Uiso 1 1 calc GR . . . .
H19B H 0.794740 0.596204 0.111282 0.185 Uiso 1 1 calc GR . . . .
H19C H 0.817703 0.548430 0.161885 0.185 Uiso 1 1 calc GR . . . .
C20 C 0.6984(4) 0.64443(13) 0.2451(2) 0.1361(15) Uani 1 1 d . . . . .
H20A H 0.637577 0.650235 0.285515 0.204 Uiso 1 1 calc GR . . . .
H20B H 0.680202 0.659267 0.186993 0.204 Uiso 1 1 calc GR . . . .
H20C H 0.769464 0.656895 0.271691 0.204 Uiso 1 1 calc GR . . . .
C21 C 0.79888(16) 0.46284(6) 0.60909(11) 0.0417(4) Uani 1 1 d . . . . .
C22 C 0.85505(17) 0.43927(7) 0.68250(12) 0.0466(4) Uani 1 1 d . . . . .
H22 H 0.929049 0.448068 0.703473 0.056 Uiso 1 1 calc R . . . .
C23 C 0.79955(17) 0.40261(7) 0.72397(12) 0.0461(4) Uani 1 1 d . . . . .
C24 C 0.69121(18) 0.38806(7) 0.69373(13) 0.0516(5) Uani 1 1 d . . . . .
H24 H 0.653027 0.364727 0.724467 0.062 Uiso 1 1 calc R . . . .
C25 C 0.64048(17) 0.40926(7) 0.61587(13) 0.0483(5) Uani 1 1 d . . . . .
C26 C 0.69058(16) 0.44660(7) 0.57063(12) 0.0443(4) Uani 1 1 d . . . . .
C27 C 0.52688(17) 0.43698(7) 0.44464(14) 0.0507(5) Uani 1 1 d . . . . .
C28 C 0.48690(18) 0.40146(8) 0.49977(15) 0.0563(5) Uani 1 1 d . . . . .
C29 C 0.3940(2) 0.37323(9) 0.47295(19) 0.0769(7) Uani 1 1 d . . . . .
H29 H 0.367019 0.350911 0.512854 0.092 Uiso 1 1 calc R . . . .
C30 C 0.3426(2) 0.37869(10) 0.3868(2) 0.0831(8) Uani 1 1 d . . . . .
H30 H 0.280498 0.359645 0.368716 0.100 Uiso 1 1 calc R . . . .
C31 C 0.3805(2) 0.41189(9) 0.32539(17) 0.0678(7) Uani 1 1 d . U . . .
C32 C 0.46948(18) 0.44085(8) 0.35697(14) 0.0580(5) Uani 1 1 d . . . . .
H32 H 0.493000 0.464342 0.318064 0.070 Uiso 1 1 calc R . . . .
C37 C 0.88239(17) 0.39597(7) 0.88355(12) 0.0470(5) Uani 1 1 d . . . . .
C38 C 0.8606(2) 0.44288(7) 0.90073(15) 0.0623(6) Uani 1 1 d . . . . .
H38 H 0.827265 0.461681 0.854403 0.075 Uiso 1 1 calc R . . . .
C39 C 0.8884(2) 0.46167(8) 0.98652(15) 0.0732(7) Uani 1 1 d . . . . .
H39 H 0.872081 0.492898 0.998134 0.088 Uiso 1 1 calc R . . . .
C40 C 0.9401(2) 0.43439(8) 1.05468(15) 0.0722(7) Uani 1 1 d . . . . .
H40 H 0.962704 0.447491 1.111251 0.087 Uiso 1 1 calc R . . . .
C41 C 0.9581(2) 0.38750(8) 1.03876(14) 0.0610(6) Uani 1 1 d . . . . .
H41 H 0.991628 0.369054 1.085591 0.073 Uiso 1 1 calc R . . . .
C42 C 0.92751(17) 0.36718(7) 0.95441(12) 0.0484(5) Uani 1 1 d . . . . .
C43 C 0.92403(18) 0.31425(7) 0.93915(13) 0.0503(5) Uani 1 1 d . . . . .
C44 C 0.95977(18) 0.30503(7) 0.84120(13) 0.0516(5) Uani 1 1 d . . . . .
C45 C 0.91789(17) 0.33555(7) 0.77204(13) 0.0471(5) Uani 1 1 d . . . . .
C46 C 0.9362(2) 0.32565(8) 0.68047(14) 0.0590(6) Uani 1 1 d . . . . .
H46 H 0.907084 0.345647 0.634486 0.071 Uiso 1 1 calc R . . . .
C47 C 0.9970(2) 0.28662(9) 0.65775(16) 0.0744(7) Uani 1 1 d . . . . .
H47 H 1.009211 0.280380 0.596480 0.089 Uiso 1 1 calc R . . . .
C48 C 1.0401(3) 0.25649(9) 0.72537(18) 0.0819(8) Uani 1 1 d . . . . .
H48 H 1.081671 0.230112 0.709905 0.098 Uiso 1 1 calc R . . . .
C49 C 1.0210(2) 0.26587(8) 0.81602(17) 0.0709(7) Uani 1 1 d . . . . .
H49 H 1.049938 0.245441 0.861343 0.085 Uiso 1 1 calc R . . . .
C50 C 0.7966(2) 0.29865(8) 0.94316(14) 0.0562(5) Uani 1 1 d . . . . .
C51 C 0.7175(3) 0.32388(10) 0.9881(2) 0.0870(8) Uani 1 1 d . . . . .
H51 H 0.741038 0.350581 1.020468 0.104 Uiso 1 1 calc R . . . .
C52 C 0.6017(3) 0.31036(13) 0.9865(3) 0.1090(11) Uani 1 1 d . . . . .
H52 H 0.549199 0.327936 1.017796 0.131 Uiso 1 1 calc R . . . .
C53 C 0.5661(3) 0.27181(15) 0.9395(2) 0.1037(11) Uani 1 1 d . . . . .
H53 H 0.488427 0.263660 0.935551 0.124 Uiso 1 1 calc R . . . .
C54 C 0.6449(3) 0.24483(15) 0.8977(3) 0.1177(13) Uani 1 1 d . . . . .
H54 H 0.621696 0.217195 0.868456 0.141 Uiso 1 1 calc R . . . .
C55 C 0.7584(3) 0.25848(11) 0.8987(2) 0.0930(9) Uani 1 1 d . . . . .
H55 H 0.810708 0.240185 0.868720 0.112 Uiso 1 1 calc R . . . .
C56 C 1.0045(2) 0.28894(7) 1.00998(14) 0.0578(5) Uani 1 1 d . . . . .
C57 C 1.1225(2) 0.29725(9) 1.01068(18) 0.0744(7) Uani 1 1 d . . . . .
H57 H 1.150891 0.318131 0.968565 0.089 Uiso 1 1 calc R . . . .
C58 C 1.1984(3) 0.27506(10) 1.07278(19) 0.0846(8) Uani 1 1 d . . . . .
H58 H 1.277186 0.280766 1.071761 0.102 Uiso 1 1 calc R . . . .
C59 C 1.1578(3) 0.24471(10) 1.1357(2) 0.0932(10) Uani 1 1 d . . . . .
H59 H 1.208747 0.229878 1.177816 0.112 Uiso 1 1 calc R . . . .
C60 C 1.0427(3) 0.23627(10) 1.1367(2) 0.0947(9) Uani 1 1 d . . . . .
H60 H 1.015285 0.215685 1.179762 0.114 Uiso 1 1 calc R . . . .
C61 C 0.9652(2) 0.25809(8) 1.07391(16) 0.0720(7) Uani 1 1 d . . . . .
H61 H 0.886684 0.251833 1.075115 0.086 Uiso 1 1 calc R . . . .
B1 B 0.63511(19) 0.46463(8) 0.47969(14) 0.0465(5) Uani 1 1 d . . . . .
C33 C 0.3246(10) 0.4104(4) 0.2322(11) 0.064(2) Uani 0.568(10) 1 d D U P A 1
C34 C 0.4089(14) 0.3881(6) 0.1690(10) 0.100(4) Uani 0.568(10) 1 d D U P A 1
H34A H 0.479596 0.405553 0.171883 0.150 Uiso 0.568(10) 1 calc GR . P A 1
H34B H 0.375952 0.388202 0.107051 0.150 Uiso 0.568(10) 1 calc GR . P A 1
H34C H 0.424214 0.356431 0.188039 0.150 Uiso 0.568(10) 1 calc GR . P A 1
C35 C 0.3007(8) 0.4599(2) 0.2015(4) 0.089(3) Uani 0.568(10) 1 d D U P A 1
H35A H 0.245366 0.473806 0.239732 0.133 Uiso 0.568(10) 1 calc GR . P A 1
H35B H 0.270519 0.459917 0.138828 0.133 Uiso 0.568(10) 1 calc GR . P A 1
H35C H 0.370981 0.477684 0.206393 0.133 Uiso 0.568(10) 1 calc GR . P A 1
C36 C 0.2090(5) 0.3835(3) 0.2209(5) 0.096(2) Uani 0.568(10) 1 d D U P A 1
H36A H 0.222518 0.350795 0.232017 0.145 Uiso 0.568(10) 1 calc GR . P A 1
H36B H 0.176114 0.387767 0.159580 0.145 Uiso 0.568(10) 1 calc GR . P A 1
H36C H 0.156775 0.395263 0.264070 0.145 Uiso 0.568(10) 1 calc GR . P A 1
C33A C 0.3407(13) 0.4194(6) 0.2157(14) 0.069(3) Uani 0.432(10) 1 d D U P A 2
C34A C 0.385(2) 0.3763(9) 0.1660(18) 0.133(8) Uani 0.432(10) 1 d D U P A 2
H34D H 0.467082 0.374645 0.174752 0.200 Uiso 0.432(10) 1 calc GR . P A 2
H34E H 0.363202 0.378601 0.101618 0.200 Uiso 0.432(10) 1 calc GR . P A 2
H34F H 0.351036 0.348626 0.190565 0.200 Uiso 0.432(10) 1 calc GR . P A 2
C35A C 0.3831(12) 0.4632(3) 0.1684(6) 0.111(4) Uani 0.432(10) 1 d D U P A 2
H35D H 0.363019 0.490342 0.202727 0.166 Uiso 0.432(10) 1 calc GR . P A 2
H35E H 0.347595 0.465067 0.107409 0.166 Uiso 0.432(10) 1 calc GR . P A 2
H35F H 0.465363 0.461675 0.165208 0.166 Uiso 0.432(10) 1 calc GR . P A 2
C36A C 0.2107(6) 0.4206(5) 0.2098(6) 0.103(3) Uani 0.432(10) 1 d D U P A 2
H36D H 0.181372 0.390447 0.225665 0.155 Uiso 0.432(10) 1 calc GR . P A 2
H36E H 0.183468 0.428491 0.148344 0.155 Uiso 0.432(10) 1 calc GR . P A 2
H36F H 0.184376 0.443669 0.251682 0.155 Uiso 0.432(10) 1 calc GR . 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 C25 1.368(2) . ?
O1 C28 1.380(2) . ?
N1 C5 1.421(2) . ?
N1 C8 1.397(2) . ?
N1 C21 1.397(2) . ?
N2 C23 1.439(2) . ?
N2 C37 1.403(2) . ?
N2 C45 1.409(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(3) . ?
C1 C6 1.388(3) . ?
C2 C3 1.399(3) . ?
C2 C13 1.534(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(3) . ?
C5 C6 1.402(3) . ?
C6 C7 1.456(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.385(3) . ?
C8 C9 1.395(3) . ?
C9 C10 1.412(3) . ?
C9 B1 1.540(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(3) . ?
C11 C12 1.397(3) . ?
C11 C17 1.543(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.518(3) . ?
C13 C15 1.513(3) . ?
C13 C16 1.528(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.518(4) . ?
C17 C19 1.517(4) . ?
C17 C20 1.538(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.395(2) . ?
C21 C26 1.425(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(3) . ?
C23 C24 1.373(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(3) . ?
C25 C26 1.399(3) . ?
C26 B1 1.530(3) . ?
C27 C28 1.391(3) . ?
C27 C32 1.412(3) . ?
C27 B1 1.546(3) . ?
C28 C29 1.385(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.368(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.393(4) . ?
C31 C32 1.382(3) . ?
C31 C33 1.472(16) . ?
C31 C33A 1.65(2) . ?
C32 H32 0.9300 . ?
C37 C38 1.390(3) . ?
C37 C42 1.399(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.374(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.378(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(3) . ?
C42 C43 1.529(3) . ?
C43 C44 1.533(3) . ?
C43 C50 1.550(3) . ?
C43 C56 1.534(3) . ?
C44 C45 1.399(3) . ?
C44 C49 1.387(3) . ?
C45 C46 1.393(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.371(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.381(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.379(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.365(4) . ?
C50 C55 1.379(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.397(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.350(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.367(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.373(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.391(3) . ?
C56 C61 1.380(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.381(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.367(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.359(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.394(4) . ?
C61 H61 0.9300 . ?
C33 C34 1.523(13) . ?
C33 C35 1.507(11) . ?
C33 C36 1.546(12) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C33A C34A 1.531(17) . ?
C33A C35A 1.524(14) . ?
C33A C36A 1.508(15) . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 O1 C28 121.51(17) . . ?
C8 N1 C5 107.56(15) . . ?
C21 N1 C5 130.56(14) . . ?
C21 N1 C8 121.77(15) . . ?
C37 N2 C23 121.03(15) . . ?
C37 N2 C45 119.08(15) . . ?
C45 N2 C23 117.77(15) . . ?
C2 C1 H1 119.3 . . ?
C2 C1 C6 121.35(19) . . ?
C6 C1 H1 119.3 . . ?
C1 C2 C3 116.56(19) . . ?
C1 C2 C13 122.33(18) . . ?
C3 C2 C13 120.99(17) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 C2 123.69(18) . . ?
C4 C3 H3 118.2 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.58(19) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 N1 132.03(18) . . ?
C4 C5 C6 119.22(18) . . ?
C6 C5 N1 108.67(15) . . ?
C1 C6 C5 120.51(17) . . ?
C1 C6 C7 132.39(18) . . ?
C5 C6 C7 107.01(17) . . ?
C8 C7 C6 106.94(16) . . ?
C12 C7 C6 134.03(19) . . ?
C12 C7 C8 119.02(18) . . ?
C7 C8 N1 109.69(16) . . ?
C9 C8 N1 126.54(18) . . ?
C9 C8 C7 123.77(17) . . ?
C8 C9 C10 114.13(18) . . ?
C8 C9 B1 115.82(16) . . ?
C10 C9 B1 130.01(18) . . ?
C9 C10 H10 117.8 . . ?
C11 C10 C9 124.35(19) . . ?
C11 C10 H10 117.8 . . ?
C10 C11 C12 118.27(18) . . ?
C10 C11 C17 122.05(19) . . ?
C12 C11 C17 119.7(2) . . ?
C7 C12 C11 120.3(2) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C2 111.62(18) . . ?
C14 C13 C16 107.7(2) . . ?
C15 C13 C2 108.23(19) . . ?
C15 C13 C14 110.1(2) . . ?
C15 C13 C16 107.6(2) . . ?
C16 C13 C2 111.47(18) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C11 112.6(2) . . ?
C18 C17 C20 107.3(3) . . ?
C19 C17 C11 108.2(2) . . ?
C19 C17 C18 109.5(3) . . ?
C19 C17 C20 110.1(3) . . ?
C20 C17 C11 109.3(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C26 117.13(15) . . ?
C22 C21 N1 122.31(16) . . ?
C22 C21 C26 120.54(17) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.40(17) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 N2 120.23(17) . . ?
C24 C23 N2 117.68(17) . . ?
C24 C23 C22 121.93(17) . . ?
C23 C24 H24 121.0 . . ?
C23 C24 C25 117.92(19) . . ?
C25 C24 H24 121.0 . . ?
O1 C25 C24 114.81(18) . . ?
O1 C25 C26 121.79(17) . . ?
C24 C25 C26 123.40(18) . . ?
C21 C26 B1 123.33(18) . . ?
C25 C26 C21 116.39(16) . . ?
C25 C26 B1 120.00(17) . . ?
C28 C27 C32 115.13(19) . . ?
C28 C27 B1 118.28(17) . . ?
C32 C27 B1 126.3(2) . . ?
O1 C28 C27 123.42(18) . . ?
O1 C28 C29 113.7(2) . . ?
C29 C28 C27 122.8(2) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(3) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 122.1(2) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C33 115.7(5) . . ?
C30 C31 C33A 129.0(5) . . ?
C32 C31 C30 116.8(2) . . ?
C32 C31 C33 127.4(5) . . ?
C32 C31 C33A 114.0(5) . . ?
C27 C32 H32 118.0 . . ?
C31 C32 C27 124.0(2) . . ?
C31 C32 H32 118.0 . . ?
C38 C37 N2 121.49(17) . . ?
C38 C37 C42 119.91(17) . . ?
C42 C37 N2 118.59(17) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(2) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.5(2) . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C43 117.95(16) . . ?
C41 C42 C37 118.33(18) . . ?
C41 C42 C43 123.10(17) . . ?
C42 C43 C44 107.41(16) . . ?
C42 C43 C50 107.24(17) . . ?
C42 C43 C56 111.01(16) . . ?
C44 C43 C50 107.21(16) . . ?
C44 C43 C56 111.08(18) . . ?
C56 C43 C50 112.63(17) . . ?
C45 C44 C43 117.59(18) . . ?
C49 C44 C43 123.76(18) . . ?
C49 C44 C45 118.32(19) . . ?
C44 C45 N2 119.16(17) . . ?
C46 C45 N2 120.95(17) . . ?
C46 C45 C44 119.89(19) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(2) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.3(2) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.5(2) . . ?
C49 C48 H48 120.3 . . ?
C44 C49 H49 119.2 . . ?
C48 C49 C44 121.6(2) . . ?
C48 C49 H49 119.2 . . ?
C51 C50 C43 122.5(2) . . ?
C51 C50 C55 117.3(2) . . ?
C55 C50 C43 120.3(2) . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.3(3) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.1(3) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.6(3) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.1(3) . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 119.2 . . ?
C54 C55 C50 121.6(3) . . ?
C54 C55 H55 119.2 . . ?
C57 C56 C43 119.1(2) . . ?
C61 C56 C43 123.0(2) . . ?
C61 C56 C57 117.9(2) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.2(3) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0(3) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.8(3) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 120.8(3) . . ?
C61 C60 H60 119.6 . . ?
C56 C61 C60 120.3(3) . . ?
C56 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C9 B1 C27 131.21(17) . . ?
C26 B1 C9 114.61(17) . . ?
C26 B1 C27 114.08(18) . . ?
C31 C33 C34 107.9(9) . . ?
C31 C33 C35 108.1(9) . . ?
C31 C33 C36 116.6(8) . . ?
C34 C33 C36 108.1(11) . . ?
C35 C33 C34 109.1(11) . . ?
C35 C33 C36 106.9(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34A C33A C31 105.7(14) . . ?
C35A C33A C31 117.7(11) . . ?
C35A C33A C34A 108.7(16) . . ?
C36A C33A C31 106.3(11) . . ?
C36A C33A C34A 110.5(16) . . ?
C36A C33A C35A 107.7(11) . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33A C36A H36D 109.5 . . ?
C33A C36A H36E 109.5 . . ?
C33A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 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 C25 C26 C21 -179.49(17) . . . . ?
O1 C25 C26 B1 -5.4(3) . . . . ?
O1 C28 C29 C30 -175.3(2) . . . . ?
N1 C5 C6 C1 174.80(18) . . . . ?
N1 C5 C6 C7 -2.1(2) . . . . ?
N1 C8 C9 C10 -176.79(18) . . . . ?
N1 C8 C9 B1 5.4(3) . . . . ?
N1 C21 C22 C23 175.43(17) . . . . ?
N1 C21 C26 C25 -175.85(16) . . . . ?
N1 C21 C26 B1 10.3(3) . . . . ?
N2 C23 C24 C25 -171.39(17) . . . . ?
N2 C37 C38 C39 -178.0(2) . . . . ?
N2 C37 C42 C41 175.86(19) . . . . ?
N2 C37 C42 C43 -12.9(3) . . . . ?
N2 C45 C46 C47 178.2(2) . . . . ?
C1 C2 C3 C4 -2.8(3) . . . . ?
C1 C2 C13 C14 -33.3(3) . . . . ?
C1 C2 C13 C15 88.0(3) . . . . ?
C1 C2 C13 C16 -153.8(2) . . . . ?
C1 C6 C7 C8 -172.9(2) . . . . ?
C1 C6 C7 C12 7.7(4) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C2 C1 C6 C7 176.9(2) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C3 C2 C13 C14 150.7(2) . . . . ?
C3 C2 C13 C15 -88.0(3) . . . . ?
C3 C2 C13 C16 30.2(3) . . . . ?
C3 C4 C5 N1 -175.2(2) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C4 C5 C6 C1 -2.5(3) . . . . ?
C4 C5 C6 C7 -179.34(18) . . . . ?
C5 N1 C8 C7 2.3(2) . . . . ?
C5 N1 C8 C9 -176.98(18) . . . . ?
C5 N1 C21 C22 -13.6(3) . . . . ?
C5 N1 C21 C26 168.17(18) . . . . ?
C5 C6 C7 C8 3.4(2) . . . . ?
C5 C6 C7 C12 -175.9(2) . . . . ?
C6 C1 C2 C3 1.6(3) . . . . ?
C6 C1 C2 C13 -174.51(19) . . . . ?
C6 C7 C8 N1 -3.6(2) . . . . ?
C6 C7 C8 C9 175.77(18) . . . . ?
C6 C7 C12 C11 -179.5(2) . . . . ?
C7 C8 C9 C10 4.0(3) . . . . ?
C7 C8 C9 B1 -173.80(18) . . . . ?
C8 N1 C5 C4 176.7(2) . . . . ?
C8 N1 C5 C6 -0.1(2) . . . . ?
C8 N1 C21 C22 170.73(17) . . . . ?
C8 N1 C21 C26 -7.5(3) . . . . ?
C8 C7 C12 C11 1.2(3) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C8 C9 B1 C26 -2.4(3) . . . . ?
C8 C9 B1 C27 -178.6(2) . . . . ?
C9 C10 C11 C12 -3.3(3) . . . . ?
C9 C10 C11 C17 175.6(2) . . . . ?
C10 C9 B1 C26 -179.8(2) . . . . ?
C10 C9 B1 C27 4.1(4) . . . . ?
C10 C11 C12 C7 2.5(3) . . . . ?
C10 C11 C17 C18 8.1(4) . . . . ?
C10 C11 C17 C19 -112.9(3) . . . . ?
C10 C11 C17 C20 127.2(3) . . . . ?
C12 C7 C8 N1 175.91(18) . . . . ?
C12 C7 C8 C9 -4.8(3) . . . . ?
C12 C11 C17 C18 -173.0(3) . . . . ?
C12 C11 C17 C19 65.9(3) . . . . ?
C12 C11 C17 C20 -53.9(3) . . . . ?
C13 C2 C3 C4 173.4(2) . . . . ?
C17 C11 C12 C7 -176.4(2) . . . . ?
C21 N1 C5 C4 0.6(4) . . . . ?
C21 N1 C5 C6 -176.24(18) . . . . ?
C21 N1 C8 C7 178.88(16) . . . . ?
C21 N1 C8 C9 -0.4(3) . . . . ?
C21 C22 C23 N2 176.59(17) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C21 C26 B1 C9 -5.3(3) . . . . ?
C21 C26 B1 C27 171.52(17) . . . . ?
C22 C21 C26 C25 5.9(3) . . . . ?
C22 C21 C26 B1 -168.00(18) . . . . ?
C22 C23 C24 C25 4.0(3) . . . . ?
C23 N2 C37 C38 -6.3(3) . . . . ?
C23 N2 C37 C42 172.65(18) . . . . ?
C23 N2 C45 C44 -169.59(18) . . . . ?
C23 N2 C45 C46 10.9(3) . . . . ?
C23 C24 C25 O1 174.66(18) . . . . ?
C23 C24 C25 C26 -4.4(3) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C24 C25 C26 B1 173.67(19) . . . . ?
C25 O1 C28 C27 -9.7(3) . . . . ?
C25 O1 C28 C29 169.0(2) . . . . ?
C25 C26 B1 C9 -178.97(17) . . . . ?
C25 C26 B1 C27 -2.2(3) . . . . ?
C26 C21 C22 C23 -6.4(3) . . . . ?
C27 C28 C29 C30 3.4(4) . . . . ?
C28 O1 C25 C24 -167.58(19) . . . . ?
C28 O1 C25 C26 11.5(3) . . . . ?
C28 C27 C32 C31 -0.6(3) . . . . ?
C28 C27 B1 C9 -179.9(2) . . . . ?
C28 C27 B1 C26 3.9(3) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C29 C30 C31 C32 -3.0(4) . . . . ?
C29 C30 C31 C33 173.9(6) . . . . ?
C29 C30 C31 C33A 171.8(8) . . . . ?
C30 C31 C32 C27 3.5(3) . . . . ?
C30 C31 C33 C34 -104.1(10) . . . . ?
C30 C31 C33 C35 138.1(6) . . . . ?
C30 C31 C33 C36 17.7(10) . . . . ?
C30 C31 C33A C34A -67.3(16) . . . . ?
C30 C31 C33A C35A 171.0(9) . . . . ?
C30 C31 C33A C36A 50.2(14) . . . . ?
C32 C27 C28 O1 175.63(19) . . . . ?
C32 C27 C28 C29 -3.0(3) . . . . ?
C32 C27 B1 C9 6.8(4) . . . . ?
C32 C27 B1 C26 -169.32(19) . . . . ?
C32 C31 C33 C34 72.4(11) . . . . ?
C32 C31 C33 C35 -45.4(10) . . . . ?
C32 C31 C33 C36 -165.7(5) . . . . ?
C32 C31 C33A C34A 107.6(15) . . . . ?
C32 C31 C33A C35A -14.0(14) . . . . ?
C32 C31 C33A C36A -134.8(8) . . . . ?
C37 N2 C23 C22 70.9(3) . . . . ?
C37 N2 C23 C24 -113.6(2) . . . . ?
C37 N2 C45 C44 26.8(3) . . . . ?
C37 N2 C45 C46 -152.7(2) . . . . ?
C37 C38 C39 C40 1.5(4) . . . . ?
C37 C42 C43 C44 42.9(2) . . . . ?
C37 C42 C43 C50 -72.1(2) . . . . ?
C37 C42 C43 C56 164.51(19) . . . . ?
C38 C37 C42 C41 -5.2(3) . . . . ?
C38 C37 C42 C43 166.1(2) . . . . ?
C38 C39 C40 C41 -3.7(4) . . . . ?
C39 C40 C41 C42 1.4(4) . . . . ?
C40 C41 C42 C37 3.0(3) . . . . ?
C40 C41 C42 C43 -167.8(2) . . . . ?
C41 C42 C43 C44 -146.3(2) . . . . ?
C41 C42 C43 C50 98.7(2) . . . . ?
C41 C42 C43 C56 -24.7(3) . . . . ?
C42 C37 C38 C39 3.0(4) . . . . ?
C42 C43 C44 C45 -40.3(2) . . . . ?
C42 C43 C44 C49 146.4(2) . . . . ?
C42 C43 C50 C51 -23.6(3) . . . . ?
C42 C43 C50 C55 155.0(2) . . . . ?
C42 C43 C56 C57 -63.6(3) . . . . ?
C42 C43 C56 C61 116.2(2) . . . . ?
C43 C44 C45 N2 8.2(3) . . . . ?
C43 C44 C45 C46 -172.37(19) . . . . ?
C43 C44 C49 C48 172.7(2) . . . . ?
C43 C50 C51 C52 176.5(3) . . . . ?
C43 C50 C55 C54 -177.1(3) . . . . ?
C43 C56 C57 C58 -179.6(2) . . . . ?
C43 C56 C61 C60 -179.8(2) . . . . ?
C44 C43 C50 C51 -138.7(2) . . . . ?
C44 C43 C50 C55 39.9(3) . . . . ?
C44 C43 C56 C57 55.8(3) . . . . ?
C44 C43 C56 C61 -124.4(2) . . . . ?
C44 C45 C46 C47 -1.2(3) . . . . ?
C45 N2 C23 C22 -92.4(2) . . . . ?
C45 N2 C23 C24 83.1(2) . . . . ?
C45 N2 C37 C38 156.8(2) . . . . ?
C45 N2 C37 C42 -24.3(3) . . . . ?
C45 C44 C49 C48 -0.6(4) . . . . ?
C45 C46 C47 C48 0.4(4) . . . . ?
C46 C47 C48 C49 0.4(4) . . . . ?
C47 C48 C49 C44 -0.3(4) . . . . ?
C49 C44 C45 N2 -178.2(2) . . . . ?
C49 C44 C45 C46 1.3(3) . . . . ?
C50 C43 C44 C45 74.7(2) . . . . ?
C50 C43 C44 C49 -98.6(2) . . . . ?
C50 C43 C56 C57 176.1(2) . . . . ?
C50 C43 C56 C61 -4.1(3) . . . . ?
C50 C51 C52 C53 -0.3(5) . . . . ?
C51 C50 C55 C54 1.5(4) . . . . ?
C51 C52 C53 C54 3.4(6) . . . . ?
C52 C53 C54 C55 -4.0(6) . . . . ?
C53 C54 C55 C50 1.6(6) . . . . ?
C55 C50 C51 C52 -2.1(4) . . . . ?
C56 C43 C44 C45 -161.86(18) . . . . ?
C56 C43 C44 C49 24.8(3) . . . . ?
C56 C43 C50 C51 98.8(3) . . . . ?
C56 C43 C50 C55 -82.6(3) . . . . ?
C56 C57 C58 C59 -0.8(4) . . . . ?
C57 C56 C61 C60 0.0(4) . . . . ?
C57 C58 C59 C60 0.4(5) . . . . ?
C58 C59 C60 C61 0.2(5) . . . . ?
C59 C60 C61 C56 -0.4(4) . . . . ?
C61 C56 C57 C58 0.6(4) . . . . ?
B1 C9 C10 C11 177.5(2) . . . . ?
B1 C27 C28 O1 1.6(3) . . . . ?
B1 C27 C28 C29 -177.0(2) . . . . ?
B1 C27 C32 C31 172.8(2) . . . . ?
C33 C31 C32 C27 -173.0(6) . . . . ?
C33A C31 C32 C27 -172.1(7) . . . . ?

_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_230222_bno_tbudmac_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2g716z
_database_code_depnum_ccdc_archive 'CCDC 2270880'
loop_
_audit_author_name
_audit_author_address
'Xingyu Huang'
;Shenzhen University
China
;
_audit_update_record             
;
2023-06-19 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_audit_creation_date             2023-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H67 B N2 O'
_chemical_formula_sum            'C59 H67 B N2 O'
_chemical_formula_weight         830.95
_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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   25.778(4)
_cell_length_b                   5.9420(9)
_cell_length_c                   34.417(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.434(5)
_cell_angle_gamma                90
_cell_volume                     4971.4(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5309
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      45.254
_cell_measurement_theta_min      2.370
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1152 before and 0.0793 after correction.
The Ratio of minimum to maximum transmission is 0.8385.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1721
_diffrn_reflns_av_unetI/netI     0.1817
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            59752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.161
_diffrn_reflns_theta_min         2.370
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5191
_reflns_number_total             10203
_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 (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         10203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1735
_refine_ls_R_factor_gt           0.0945
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0804P)²+4.7083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2254
_refine_ls_wR_factor_ref         0.2673
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C9(H9), C11(H11), C15(H15), C17(H17), C21(H21),
 C22(H22), C24(H24), C37(H37), C38(H38), C40(H40), C46(H46), C47(H47), C49(H49)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C)
;
_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 0.34801(10) 1.1737(4) 0.71199(7) 0.0395(7) Uani 1 1 d . . . . .
N1 N 0.29320(12) 0.5172(5) 0.77184(9) 0.0344(7) Uani 1 1 d . . . . .
N2 N 0.20450(12) 0.7084(6) 0.62734(9) 0.0404(8) Uani 1 1 d . . . . .
C1 C 0.44793(15) 1.1857(6) 0.81717(11) 0.0329(8) Uani 1 1 d . . . . .
H1 H 0.456244 1.109843 0.842821 0.039 Uiso 1 1 calc R U . . .
C2 C 0.48124(15) 1.3632(6) 0.81459(11) 0.0355(9) Uani 1 1 d . . . . .
C3 C 0.46712(17) 1.4757(7) 0.77656(12) 0.0430(10) Uani 1 1 d . . . . .
H3 H 0.488782 1.599537 0.773548 0.052 Uiso 1 1 calc R U . . .
C4 C 0.42246(17) 1.4099(7) 0.74356(12) 0.0414(10) Uani 1 1 d . . . . .
H4 H 0.413330 1.488402 0.718127 0.050 Uiso 1 1 calc R U . . .
C5 C 0.39101(15) 1.2287(7) 0.74769(11) 0.0350(9) Uani 1 1 d . . . . .
C6 C 0.40264(15) 1.1108(6) 0.78431(11) 0.0335(9) Uani 1 1 d . . . . .
C7 C 0.32341(15) 0.8446(6) 0.74372(10) 0.0334(9) Uani 1 1 d . . . . .
C8 C 0.31699(15) 0.9844(7) 0.70966(11) 0.0350(9) Uani 1 1 d . . . . .
C9 C 0.27794(15) 0.9458(7) 0.67055(11) 0.0369(9) Uani 1 1 d . . . . .
H9 H 0.273919 1.045109 0.648095 0.044 Uiso 1 1 calc R U . . .
C10 C 0.24607(15) 0.7576(7) 0.66657(11) 0.0395(10) Uani 1 1 d . . . . .
C11 C 0.25037(15) 0.6082(7) 0.69882(11) 0.0379(9) Uani 1 1 d . . . . .
H11 H 0.227929 0.477473 0.694409 0.045 Uiso 1 1 calc R U . . .
C12 C 0.28813(15) 0.6545(6) 0.73753(11) 0.0346(9) Uani 1 1 d . . . . .
C13 C 0.32868(15) 0.5752(7) 0.81149(11) 0.0357(9) Uani 1 1 d . . . . .
C14 C 0.36375(15) 0.7604(6) 0.82124(11) 0.0356(9) Uani 1 1 d . . . . .
C15 C 0.39097(16) 0.7896(7) 0.86413(11) 0.0372(9) Uani 1 1 d . . . . .
H15 H 0.415299 0.913885 0.872682 0.045 Uiso 1 1 calc R U . . .
C16 C 0.38456(16) 0.6488(7) 0.89463(11) 0.0375(9) Uani 1 1 d . . . . .
C17 C 0.34939(17) 0.4655(7) 0.88177(11) 0.0418(10) Uani 1 1 d . . . . .
H17 H 0.344619 0.364265 0.901677 0.050 Uiso 1 1 calc R U . . .
C18 C 0.32126(16) 0.4287(6) 0.84037(11) 0.0381(9) Uani 1 1 d . . . . .
C19 C 0.27798(16) 0.2725(7) 0.81839(12) 0.0392(9) Uani 1 1 d . . . . .
C20 C 0.26153(16) 0.3294(7) 0.77672(12) 0.0380(9) Uani 1 1 d . . . . .
C21 C 0.21810(17) 0.2097(7) 0.74907(13) 0.0462(11) Uani 1 1 d . . . . .
H21 H 0.206956 0.239061 0.720328 0.055 Uiso 1 1 calc R U . . .
C22 C 0.19216(18) 0.0502(8) 0.76430(14) 0.0535(12) Uani 1 1 d . . . . .
H22 H 0.162431 -0.028370 0.745186 0.064 Uiso 1 1 calc R U . . .
C23 C 0.20595(18) -0.0068(7) 0.80594(14) 0.0465(11) Uani 1 1 d . . . . .
C24 C 0.25063(17) 0.1066(7) 0.83259(12) 0.0435(10) Uani 1 1 d . . . . .
H24 H 0.262820 0.070526 0.861101 0.052 Uiso 1 1 calc R U . . .
C25 C 0.53260(16) 1.4338(7) 0.85104(12) 0.0391(9) Uani 1 1 d . . . . .
C26 C 0.53555(19) 1.6876(7) 0.85498(14) 0.0550(12) Uani 1 1 d . . . . .
H26A H 0.538502 1.753303 0.829681 0.082 Uiso 1 1 calc R U . . .
H26B H 0.567851 1.730005 0.878423 0.082 Uiso 1 1 calc R U . . .
H26C H 0.502217 1.743920 0.859403 0.082 Uiso 1 1 calc R U . . .
C27 C 0.58405(17) 1.3464(8) 0.84276(14) 0.0540(12) Uani 1 1 d . . . . .
H27A H 0.582940 1.181667 0.841376 0.081 Uiso 1 1 calc R U . . .
H27B H 0.617037 1.394549 0.865081 0.081 Uiso 1 1 calc R U . . .
H27C H 0.584991 1.407292 0.816537 0.081 Uiso 1 1 calc R U . . .
C28 C 0.53104(18) 1.3357(8) 0.89167(12) 0.0507(11) Uani 1 1 d . . . . .
H28A H 0.496344 1.377462 0.895611 0.076 Uiso 1 1 calc R U . . .
H28B H 0.561931 1.395424 0.914482 0.076 Uiso 1 1 calc R U . . .
H28C H 0.533832 1.171386 0.890984 0.076 Uiso 1 1 calc R U . . .
C29 C 0.41159(18) 0.7059(7) 0.94021(11) 0.0442(10) Uani 1 1 d . . . . .
C30 C 0.4240(2) 0.4917(7) 0.96672(12) 0.0517(11) Uani 1 1 d . . . . .
H30A H 0.389556 0.412778 0.963848 0.077 Uiso 1 1 calc R U . . .
H30B H 0.442264 0.532473 0.995665 0.077 Uiso 1 1 calc R U . . .
H30C H 0.448173 0.393118 0.957566 0.077 Uiso 1 1 calc R U . . .
C31 C 0.3711(2) 0.8513(8) 0.95327(13) 0.0651(14) Uani 1 1 d . . . . .
H31A H 0.364089 0.991474 0.937374 0.098 Uiso 1 1 calc R U . . .
H31B H 0.386922 0.886152 0.982705 0.098 Uiso 1 1 calc R U . . .
H31C H 0.336515 0.769137 0.948090 0.098 Uiso 1 1 calc R U . . .
C32 C 0.4659(2) 0.8327(8) 0.94828(12) 0.0581(13) Uani 1 1 d . . . . .
H32A H 0.490748 0.742905 0.938283 0.087 Uiso 1 1 calc R U . . .
H32B H 0.482939 0.858990 0.977931 0.087 Uiso 1 1 calc R U . . .
H32C H 0.458732 0.977367 0.933792 0.087 Uiso 1 1 calc R U . . .
C33 C 0.16939(19) -0.1632(7) 0.82094(15) 0.0543(12) Uani 1 1 d . . . . .
C34 C 0.1243(3) -0.0212(10) 0.8274(2) 0.102(2) Uani 1 1 d . . . . .
H34A H 0.140706 0.102034 0.846431 0.154 Uiso 1 1 calc R U . . .
H34B H 0.101738 -0.114638 0.838992 0.154 Uiso 1 1 calc R U . . .
H34C H 0.101194 0.041033 0.800914 0.154 Uiso 1 1 calc R U . . .
C35 C 0.1458(2) -0.3546(9) 0.79137(17) 0.0771(16) Uani 1 1 d . . . . .
H35A H 0.122110 -0.293659 0.764967 0.116 Uiso 1 1 calc R U . . .
H35B H 0.124135 -0.453247 0.802901 0.116 Uiso 1 1 calc R U . . .
H35C H 0.175843 -0.440805 0.787090 0.116 Uiso 1 1 calc R U . . .
C36 C 0.2023(2) -0.2722(10) 0.86250(18) 0.0878(19) Uani 1 1 d . . . . .
H36A H 0.233790 -0.354124 0.859629 0.132 Uiso 1 1 calc R U . . .
H36B H 0.178523 -0.376912 0.870810 0.132 Uiso 1 1 calc R U . . .
H36C H 0.215415 -0.154768 0.883493 0.132 Uiso 1 1 calc R U . . .
C37 C 0.13756(17) 0.9002(7) 0.65090(12) 0.0454(10) Uani 1 1 d . . . . .
H37 H 0.166715 0.956152 0.673800 0.054 Uiso 1 1 calc R U . . .
C38 C 0.08430(17) 0.9564(7) 0.64665(12) 0.0458(11) Uani 1 1 d . . . . .
H38 H 0.077576 1.052421 0.666525 0.055 Uiso 1 1 calc R U . . .
C39 C 0.03980(16) 0.8769(7) 0.61403(11) 0.0378(9) Uani 1 1 d . . . . .
C40 C 0.05304(16) 0.7430(6) 0.58566(11) 0.0363(9) Uani 1 1 d . . . . .
H40 H 0.023631 0.689170 0.562707 0.044 Uiso 1 1 calc R U . . .
C41 C 0.10643(15) 0.6814(6) 0.58834(11) 0.0335(9) Uani 1 1 d . . . . .
C42 C 0.14971(15) 0.7620(7) 0.62219(11) 0.0357(9) Uani 1 1 d . . . . .
C43 C 0.21793(15) 0.5642(7) 0.59971(11) 0.0367(9) Uani 1 1 d . . . . .
C44 C 0.17699(16) 0.4835(6) 0.56467(10) 0.0343(9) Uani 1 1 d . . . . .
C45 C 0.11631(15) 0.5392(7) 0.55473(10) 0.0353(9) Uani 1 1 d . . . . .
C46 C 0.27263(16) 0.5018(7) 0.60700(12) 0.0464(11) Uani 1 1 d . . . . .
H46 H 0.300301 0.553326 0.631232 0.056 Uiso 1 1 calc R U . . .
C47 C 0.28728(17) 0.3666(7) 0.57968(12) 0.0457(10) Uani 1 1 d . . . . .
H47 H 0.324864 0.329217 0.585108 0.055 Uiso 1 1 calc R U . . .
C48 C 0.24783(16) 0.2850(7) 0.54448(12) 0.0407(10) Uani 1 1 d . . . . .
C49 C 0.19355(16) 0.3478(7) 0.53807(11) 0.0391(9) Uani 1 1 d . . . . .
H49 H 0.166036 0.294420 0.513913 0.047 Uiso 1 1 calc R U . . .
C50 C -0.01871(17) 0.9437(7) 0.61061(12) 0.0438(10) Uani 1 1 d . . . . .
C51 C -0.0301(2) 0.8685(9) 0.65009(15) 0.0649(14) Uani 1 1 d . . . . .
H51A H -0.026724 0.704526 0.652780 0.097 Uiso 1 1 calc R U . . .
H51B H -0.067333 0.913960 0.648312 0.097 Uiso 1 1 calc R U . . .
H51C H -0.003323 0.939542 0.674187 0.097 Uiso 1 1 calc R U . . .
C52 C -0.0251(2) 1.1979(8) 0.60686(15) 0.0606(13) Uani 1 1 d . . . . .
H52A H 0.001671 1.269354 0.630896 0.091 Uiso 1 1 calc R U . . .
H52B H -0.062394 1.239833 0.605524 0.091 Uiso 1 1 calc R U . . .
H52C H -0.018596 1.248280 0.581755 0.091 Uiso 1 1 calc R U . . .
C53 C -0.06209(18) 0.8356(9) 0.57410(16) 0.0667(14) Uani 1 1 d . . . . .
H53A H -0.056077 0.880983 0.548552 0.100 Uiso 1 1 calc R U . . .
H53B H -0.098705 0.884731 0.573357 0.100 Uiso 1 1 calc R U . . .
H53C H -0.059492 0.671502 0.576827 0.100 Uiso 1 1 calc R U . . .
C54 C 0.09575(17) 0.6719(8) 0.51386(11) 0.0470(11) Uani 1 1 d . . . . .
H54A H 0.055973 0.695587 0.506069 0.071 Uiso 1 1 calc R U . . .
H54B H 0.103798 0.586374 0.492190 0.071 Uiso 1 1 calc R U . . .
H54C H 0.114448 0.817855 0.517391 0.071 Uiso 1 1 calc R U . . .
C55 C 0.08356(17) 0.3181(7) 0.55014(13) 0.0477(11) Uani 1 1 d . . . . .
H55A H 0.095822 0.235743 0.576295 0.072 Uiso 1 1 calc R U . . .
H55B H 0.089770 0.225674 0.528517 0.072 Uiso 1 1 calc R U . . .
H55C H 0.044260 0.352297 0.542689 0.072 Uiso 1 1 calc R U . . .
C56 C 0.26296(17) 0.1390(7) 0.51300(12) 0.0444(10) Uani 1 1 d . . . . .
C57 C 0.2549(3) 0.2768(10) 0.47364(18) 0.103(2) Uani 1 1 d . . . . .
H57A H 0.261301 0.180365 0.452595 0.155 Uiso 1 1 calc R U . . .
H57B H 0.280959 0.402527 0.479813 0.155 Uiso 1 1 calc R U . . .
H57C H 0.217211 0.335381 0.463423 0.155 Uiso 1 1 calc R U . . .
C58 C 0.2252(3) -0.0655(10) 0.5005(2) 0.0902(19) Uani 1 1 d . . . . .
H58A H 0.187377 -0.015208 0.486362 0.135 Uiso 1 1 calc R U . . .
H58B H 0.226687 -0.151615 0.525082 0.135 Uiso 1 1 calc R U . . .
H58C H 0.237296 -0.160812 0.481862 0.135 Uiso 1 1 calc R U . . .
C59 C 0.3209(3) 0.0549(15) 0.5296(2) 0.128(3) Uani 1 1 d . . . . .
H59A H 0.326633 -0.022675 0.555852 0.191 Uiso 1 1 calc R U . . .
H59B H 0.346401 0.182302 0.534042 0.191 Uiso 1 1 calc R U . . .
H59C H 0.327756 -0.049944 0.509878 0.191 Uiso 1 1 calc R U . . .
B1 B 0.36570(17) 0.9082(8) 0.78535(12) 0.0334(10) 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 C5 1.393(4) . ?
O1 C8 1.367(4) . ?
N1 C12 1.405(5) . ?
N1 C13 1.410(5) . ?
N1 C20 1.425(5) . ?
N2 C10 1.447(5) . ?
N2 C42 1.400(5) . ?
N2 C43 1.406(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(5) . ?
C1 C6 1.400(5) . ?
C2 C3 1.406(5) . ?
C2 C25 1.548(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(5) . ?
C5 C6 1.385(5) . ?
C6 B1 1.543(6) . ?
C7 C8 1.401(5) . ?
C7 C12 1.421(5) . ?
C7 B1 1.531(5) . ?
C8 C9 1.406(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(6) . ?
C10 C11 1.397(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(5) . ?
C13 C14 1.392(5) . ?
C13 C18 1.382(5) . ?
C14 C15 1.419(5) . ?
C14 B1 1.530(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(5) . ?
C16 C17 1.392(6) . ?
C16 C29 1.528(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(5) . ?
C18 C19 1.455(5) . ?
C19 C20 1.395(5) . ?
C19 C24 1.392(5) . ?
C20 C21 1.398(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.361(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(6) . ?
C23 C24 1.385(6) . ?
C23 C33 1.530(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.514(6) . ?
C25 C27 1.537(6) . ?
C25 C28 1.528(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.536(6) . ?
C29 C31 1.532(6) . ?
C29 C32 1.532(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
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 C34 1.511(6) . ?
C33 C35 1.512(7) . ?
C33 C36 1.542(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.373(6) . ?
C37 C42 1.398(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(5) . ?
C39 C40 1.388(5) . ?
C39 C50 1.526(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.397(5) . ?
C41 C42 1.402(5) . ?
C41 C45 1.521(5) . ?
C43 C44 1.397(5) . ?
C43 C46 1.398(5) . ?
C44 C45 1.522(5) . ?
C44 C49 1.389(5) . ?
C45 C54 1.544(5) . ?
C45 C55 1.541(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(6) . ?
C48 C49 1.393(5) . ?
C48 C56 1.536(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.548(6) . ?
C50 C52 1.520(6) . ?
C50 C53 1.519(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.536(7) . ?
C56 C58 1.526(7) . ?
C56 C59 1.497(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 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
C8 O1 C5 121.5(3) . . ?
C12 N1 C13 121.4(3) . . ?
C12 N1 C20 131.1(3) . . ?
C13 N1 C20 106.9(3) . . ?
C42 N2 C10 118.4(3) . . ?
C42 N2 C43 121.2(3) . . ?
C43 N2 C10 118.8(3) . . ?
C2 C1 H1 118.0 . . ?
C2 C1 C6 124.0(3) . . ?
C6 C1 H1 118.0 . . ?
C1 C2 C3 116.7(3) . . ?
C1 C2 C25 122.5(3) . . ?
C3 C2 C25 120.8(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 O1 114.4(3) . . ?
C4 C5 C6 122.0(3) . . ?
C6 C5 O1 123.5(3) . . ?
C1 C6 B1 125.8(3) . . ?
C5 C6 C1 116.4(3) . . ?
C5 C6 B1 117.9(3) . . ?
C8 C7 C12 117.0(3) . . ?
C8 C7 B1 119.1(3) . . ?
C12 C7 B1 123.9(3) . . ?
O1 C8 C7 122.3(3) . . ?
O1 C8 C9 114.1(3) . . ?
C7 C8 C9 123.5(4) . . ?
C8 C9 H9 121.8 . . ?
C10 C9 C8 116.4(3) . . ?
C10 C9 H9 121.8 . . ?
C9 C10 N2 119.5(4) . . ?
C9 C10 C11 123.7(3) . . ?
C11 C10 N2 116.8(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 120.6 . . ?
N1 C12 C7 117.4(3) . . ?
C11 C12 N1 122.0(3) . . ?
C11 C12 C7 120.6(3) . . ?
C14 C13 N1 125.9(3) . . ?
C18 C13 N1 110.0(3) . . ?
C18 C13 C14 124.0(3) . . ?
C13 C14 C15 113.9(3) . . ?
C13 C14 B1 116.9(3) . . ?
C15 C14 B1 129.2(4) . . ?
C14 C15 H15 117.7 . . ?
C16 C15 C14 124.6(4) . . ?
C16 C15 H15 117.7 . . ?
C15 C16 C29 120.8(4) . . ?
C17 C16 C15 117.3(3) . . ?
C17 C16 C29 121.8(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 119.4(4) . . ?
C13 C18 C19 107.1(3) . . ?
C17 C18 C19 133.2(4) . . ?
C20 C19 C18 107.3(3) . . ?
C24 C19 C18 131.3(4) . . ?
C24 C19 C20 121.1(4) . . ?
C19 C20 N1 108.7(3) . . ?
C19 C20 C21 118.5(4) . . ?
C21 C20 N1 132.7(4) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.5(4) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 H22 117.5 . . ?
C21 C22 C23 125.0(4) . . ?
C23 C22 H22 117.5 . . ?
C22 C23 C33 121.2(4) . . ?
C24 C23 C22 115.6(4) . . ?
C24 C23 C33 122.8(4) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.3(4) . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C2 110.3(3) . . ?
C26 C25 C27 109.4(4) . . ?
C26 C25 C28 108.3(3) . . ?
C27 C25 C2 108.5(3) . . ?
C28 C25 C2 111.2(3) . . ?
C28 C25 C27 109.2(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C29 C30 111.1(3) . . ?
C16 C29 C31 107.7(4) . . ?
C16 C29 C32 111.9(3) . . ?
C31 C29 C30 108.7(3) . . ?
C32 C29 C30 107.6(4) . . ?
C32 C29 C31 109.9(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C33 C36 111.0(4) . . ?
C34 C33 C23 107.5(4) . . ?
C34 C33 C35 111.2(5) . . ?
C34 C33 C36 108.1(5) . . ?
C35 C33 C23 112.6(4) . . ?
C35 C33 C36 106.4(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37 119.4 . . ?
C38 C37 C42 121.3(4) . . ?
C42 C37 H37 119.4 . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 122.0(4) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 C50 120.1(3) . . ?
C40 C39 C38 115.6(4) . . ?
C40 C39 C50 124.3(3) . . ?
C39 C40 H40 117.6 . . ?
C39 C40 C41 124.8(4) . . ?
C41 C40 H40 117.6 . . ?
C40 C41 C42 117.3(3) . . ?
C40 C41 C45 120.4(3) . . ?
C42 C41 C45 122.2(3) . . ?
N2 C42 C41 121.2(3) . . ?
C37 C42 N2 119.9(3) . . ?
C37 C42 C41 119.0(3) . . ?
C44 C43 N2 120.5(3) . . ?
C44 C43 C46 119.4(3) . . ?
C46 C43 N2 120.1(3) . . ?
C43 C44 C45 123.0(3) . . ?
C49 C44 C43 117.3(3) . . ?
C49 C44 C45 119.7(3) . . ?
C41 C45 C44 111.7(3) . . ?
C41 C45 C54 108.4(3) . . ?
C41 C45 C55 109.1(3) . . ?
C44 C45 C54 109.3(3) . . ?
C44 C45 C55 108.9(3) . . ?
C55 C45 C54 109.4(3) . . ?
C43 C46 H46 119.3 . . ?
C47 C46 C43 121.4(4) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.8(4) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C49 116.8(3) . . ?
C47 C48 C56 122.0(4) . . ?
C49 C48 C56 121.1(4) . . ?
C44 C49 C48 124.3(4) . . ?
C44 C49 H49 117.8 . . ?
C48 C49 H49 117.8 . . ?
C39 C50 C51 109.1(3) . . ?
C52 C50 C39 109.9(4) . . ?
C52 C50 C51 108.3(4) . . ?
C53 C50 C39 113.0(3) . . ?
C53 C50 C51 107.6(4) . . ?
C53 C50 C52 108.7(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C45 C54 H54A 109.5 . . ?
C45 C54 H54B 109.5 . . ?
C45 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C45 C55 H55A 109.5 . . ?
C45 C55 H55B 109.5 . . ?
C45 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C48 C56 C57 109.2(4) . . ?
C58 C56 C48 111.2(3) . . ?
C58 C56 C57 106.7(4) . . ?
C59 C56 C48 112.0(4) . . ?
C59 C56 C57 109.9(5) . . ?
C59 C56 C58 107.7(5) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C7 B1 C6 115.1(3) . . ?
C14 B1 C6 130.8(3) . . ?
C14 B1 C7 114.2(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 C5 C6 C1 179.0(3) . . . . ?
O1 C5 C6 B1 -0.1(5) . . . . ?
O1 C8 C9 C10 179.7(3) . . . . ?
N1 C13 C14 C15 174.4(3) . . . . ?
N1 C13 C14 B1 -2.8(6) . . . . ?
N1 C13 C18 C17 -175.4(3) . . . . ?
N1 C13 C18 C19 -1.5(4) . . . . ?
N1 C20 C21 C22 -173.0(4) . . . . ?
N2 C10 C11 C12 -177.2(3) . . . . ?
N2 C43 C44 C45 -1.7(6) . . . . ?
N2 C43 C44 C49 177.9(3) . . . . ?
N2 C43 C46 C47 -177.8(4) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C1 C2 C25 C26 -137.4(4) . . . . ?
C1 C2 C25 C27 102.8(4) . . . . ?
C1 C2 C25 C28 -17.2(5) . . . . ?
C1 C6 B1 C7 -172.7(3) . . . . ?
C1 C6 B1 C14 8.0(7) . . . . ?
C2 C1 C6 C5 -1.4(5) . . . . ?
C2 C1 C6 B1 177.6(4) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C2 C25 C26 44.2(5) . . . . ?
C3 C2 C25 C27 -75.6(5) . . . . ?
C3 C2 C25 C28 164.3(4) . . . . ?
C3 C4 C5 O1 -178.2(3) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C4 C5 C6 B1 -178.7(3) . . . . ?
C5 O1 C8 C7 5.3(5) . . . . ?
C5 O1 C8 C9 -175.7(3) . . . . ?
C5 C6 B1 C7 6.3(5) . . . . ?
C5 C6 B1 C14 -173.0(4) . . . . ?
C6 C1 C2 C3 1.5(6) . . . . ?
C6 C1 C2 C25 -177.0(3) . . . . ?
C7 C8 C9 C10 -1.4(6) . . . . ?
C8 O1 C5 C4 172.6(3) . . . . ?
C8 O1 C5 C6 -6.1(5) . . . . ?
C8 C7 C12 N1 -178.2(3) . . . . ?
C8 C7 C12 C11 1.9(5) . . . . ?
C8 C7 B1 C6 -6.9(5) . . . . ?
C8 C7 B1 C14 172.5(3) . . . . ?
C8 C9 C10 N2 179.2(3) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C9 C10 C11 C12 1.6(6) . . . . ?
C10 N2 C42 C37 12.9(5) . . . . ?
C10 N2 C42 C41 -167.7(4) . . . . ?
C10 N2 C43 C44 169.6(4) . . . . ?
C10 N2 C43 C46 -10.9(6) . . . . ?
C10 C11 C12 N1 177.3(3) . . . . ?
C10 C11 C12 C7 -2.8(5) . . . . ?
C12 N1 C13 C14 -3.3(6) . . . . ?
C12 N1 C13 C18 172.8(3) . . . . ?
C12 N1 C20 C19 -171.0(3) . . . . ?
C12 N1 C20 C21 5.3(7) . . . . ?
C12 C7 C8 O1 179.1(3) . . . . ?
C12 C7 C8 C9 0.2(5) . . . . ?
C12 C7 B1 C6 175.5(3) . . . . ?
C12 C7 B1 C14 -5.0(5) . . . . ?
C13 N1 C12 C7 4.9(5) . . . . ?
C13 N1 C12 C11 -175.2(3) . . . . ?
C13 N1 C20 C19 -0.8(4) . . . . ?
C13 N1 C20 C21 175.5(4) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C13 C14 B1 C6 -174.2(4) . . . . ?
C13 C14 B1 C7 6.5(5) . . . . ?
C13 C18 C19 C20 0.9(4) . . . . ?
C13 C18 C19 C24 -172.8(4) . . . . ?
C14 C13 C18 C17 0.8(6) . . . . ?
C14 C13 C18 C19 174.7(4) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C14 C15 C16 C29 -174.4(4) . . . . ?
C15 C14 B1 C6 9.0(7) . . . . ?
C15 C14 B1 C7 -170.3(4) . . . . ?
C15 C16 C17 C18 -1.3(6) . . . . ?
C15 C16 C29 C30 -151.8(4) . . . . ?
C15 C16 C29 C31 89.3(5) . . . . ?
C15 C16 C29 C32 -31.5(5) . . . . ?
C16 C17 C18 C13 0.6(6) . . . . ?
C16 C17 C18 C19 -171.5(4) . . . . ?
C17 C16 C29 C30 33.2(5) . . . . ?
C17 C16 C29 C31 -85.7(5) . . . . ?
C17 C16 C29 C32 153.5(4) . . . . ?
C17 C18 C19 C20 173.7(4) . . . . ?
C17 C18 C19 C24 0.0(8) . . . . ?
C18 C13 C14 C15 -1.2(6) . . . . ?
C18 C13 C14 B1 -178.4(4) . . . . ?
C18 C19 C20 N1 0.0(4) . . . . ?
C18 C19 C20 C21 -177.0(4) . . . . ?
C18 C19 C24 C23 172.6(4) . . . . ?
C19 C20 C21 C22 3.0(6) . . . . ?
C20 N1 C12 C7 173.9(3) . . . . ?
C20 N1 C12 C11 -6.2(6) . . . . ?
C20 N1 C13 C14 -174.7(4) . . . . ?
C20 N1 C13 C18 1.5(4) . . . . ?
C20 C19 C24 C23 -0.4(6) . . . . ?
C20 C21 C22 C23 -0.8(7) . . . . ?
C21 C22 C23 C24 -2.0(7) . . . . ?
C21 C22 C23 C33 171.0(4) . . . . ?
C22 C23 C24 C19 2.5(6) . . . . ?
C22 C23 C33 C34 -83.9(6) . . . . ?
C22 C23 C33 C35 38.9(6) . . . . ?
C22 C23 C33 C36 158.1(4) . . . . ?
C24 C19 C20 N1 174.4(3) . . . . ?
C24 C19 C20 C21 -2.5(6) . . . . ?
C24 C23 C33 C34 88.5(6) . . . . ?
C24 C23 C33 C35 -148.7(4) . . . . ?
C24 C23 C33 C36 -29.5(6) . . . . ?
C25 C2 C3 C4 178.0(4) . . . . ?
C29 C16 C17 C18 173.9(4) . . . . ?
C33 C23 C24 C19 -170.3(4) . . . . ?
C37 C38 C39 C40 -1.8(6) . . . . ?
C37 C38 C39 C50 179.9(4) . . . . ?
C38 C37 C42 N2 179.8(4) . . . . ?
C38 C37 C42 C41 0.4(6) . . . . ?
C38 C39 C40 C41 1.5(6) . . . . ?
C38 C39 C50 C51 -58.4(5) . . . . ?
C38 C39 C50 C52 60.3(5) . . . . ?
C38 C39 C50 C53 -178.1(4) . . . . ?
C39 C40 C41 C42 -0.3(6) . . . . ?
C39 C40 C41 C45 -178.2(4) . . . . ?
C40 C39 C50 C51 123.5(4) . . . . ?
C40 C39 C50 C52 -117.8(4) . . . . ?
C40 C39 C50 C53 3.8(6) . . . . ?
C40 C41 C42 N2 179.9(3) . . . . ?
C40 C41 C42 C37 -0.7(5) . . . . ?
C40 C41 C45 C44 -177.6(3) . . . . ?
C40 C41 C45 C54 61.9(4) . . . . ?
C40 C41 C45 C55 -57.1(5) . . . . ?
C42 N2 C10 C9 -100.5(4) . . . . ?
C42 N2 C10 C11 78.3(5) . . . . ?
C42 N2 C43 C44 4.6(6) . . . . ?
C42 N2 C43 C46 -175.9(4) . . . . ?
C42 C37 C38 C39 0.9(7) . . . . ?
C42 C41 C45 C44 4.6(5) . . . . ?
C42 C41 C45 C54 -115.9(4) . . . . ?
C42 C41 C45 C55 125.1(4) . . . . ?
C43 N2 C10 C9 94.1(5) . . . . ?
C43 N2 C10 C11 -87.1(4) . . . . ?
C43 N2 C42 C37 178.0(4) . . . . ?
C43 N2 C42 C41 -2.7(6) . . . . ?
C43 C44 C45 C41 -2.7(5) . . . . ?
C43 C44 C45 C54 117.3(4) . . . . ?
C43 C44 C45 C55 -123.3(4) . . . . ?
C43 C44 C49 C48 1.1(6) . . . . ?
C43 C46 C47 C48 -1.3(7) . . . . ?
C44 C43 C46 C47 1.8(6) . . . . ?
C45 C41 C42 N2 -2.2(6) . . . . ?
C45 C41 C42 C37 177.1(4) . . . . ?
C45 C44 C49 C48 -179.3(4) . . . . ?
C46 C43 C44 C45 178.8(4) . . . . ?
C46 C43 C44 C49 -1.6(6) . . . . ?
C46 C47 C48 C49 0.7(6) . . . . ?
C46 C47 C48 C56 178.5(4) . . . . ?
C47 C48 C49 C44 -0.6(6) . . . . ?
C47 C48 C56 C57 -108.6(5) . . . . ?
C47 C48 C56 C58 133.9(5) . . . . ?
C47 C48 C56 C59 13.4(7) . . . . ?
C49 C44 C45 C41 177.7(3) . . . . ?
C49 C44 C45 C54 -62.3(5) . . . . ?
C49 C44 C45 C55 57.2(4) . . . . ?
C49 C48 C56 C57 69.2(5) . . . . ?
C49 C48 C56 C58 -48.3(6) . . . . ?
C49 C48 C56 C59 -168.9(5) . . . . ?
C50 C39 C40 C41 179.7(4) . . . . ?
C56 C48 C49 C44 -178.5(4) . . . . ?
B1 C7 C8 O1 1.4(5) . . . . ?
B1 C7 C8 C9 -177.5(4) . . . . ?
B1 C7 C12 N1 -0.6(5) . . . . ?
B1 C7 C12 C11 179.5(4) . . . . ?
B1 C14 C15 C16 177.2(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 0.000 -0.270 0.250 152.6 18.9 '1 CH3OH'
2 0.000 -0.520 0.750 152.6 18.9 '1 CH3OH'
3 0.148 -0.095 0.928 16.4 1.2 ?
4 0.148 0.595 0.428 16.4 1.2 ?
5 0.396 -0.016 0.051 16.7 0.4 ?
6 0.396 0.516 0.551 16.7 0.4 ?
7 0.604 0.016 0.949 16.7 0.4 ?
8 0.604 0.484 0.449 16.7 0.4 ?
9 0.852 0.095 0.072 16.4 1.2 ?
10 0.852 0.405 0.572 16.4 1.2 ?

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