# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_240403_db_sf1_0m
_database_code_depnum_ccdc_archive 'CCDC 2369010'
loop_
_audit_author_name
_audit_author_address
'Ke Xu'
;Shen Zhen University
China
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;
_audit_creation_date             2024-04-07
_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        DB-SF1
_chemical_formula_moiety         'C86 H59 B2 N3'
_chemical_formula_sum            'C86 H59 B2 N3'
_chemical_formula_weight         1155.98
_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'

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

_cell_length_a                   13.8977(6)
_cell_length_b                   16.6183(7)
_cell_length_c                   20.3259(8)
_cell_angle_alpha                113.4050(10)
_cell_angle_beta                 95.369(2)
_cell_angle_gamma                91.274(2)
_cell_volume                     4280.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9766
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.647
_cell_measurement_theta_min      2.784
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1088 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.8419.
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    0.897
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            93546
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.748
_diffrn_reflns_theta_min         2.074
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_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             0.24957869999999996
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14086
_reflns_number_total             19549
_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         0.436
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         19549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1742P)²+2.9938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2770
_refine_ls_wR_factor_ref         0.2896
_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:
 C3(H3), C7(H7), C9(H9), C11(H11), C13(H13), C15(H15), C17(H17), C23(H23),
 C25(H25), C29(H29), C30(H30), C31(H31), C35(H35), C37(H37), C39(H39), C45(H45),
  C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C57(H57), C59(H59), C61(H61), C64(H64), C65(H65), C67(H67), C69(H69),
  C71(H71), C73(H73), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79),
 C82(H82), C84(H84), C86(H86)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C21(H21A,H21B,H21C), C41(H41A,H41B,H41C), C81(H81A,H81B,
 H81C), C83(H83A,H83B,H83C), C85(H85A,H85B,H85C)
;
_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
N1 N 0.38284(16) 0.04089(13) 0.33123(10) 0.0307(4) Uani 1 1 d . . . . .
C1 C 0.39290(18) 0.10019(14) 0.17568(11) 0.0271(5) Uani 1 1 d . . . . .
B1 B 0.3368(2) -0.04632(16) 0.17767(13) 0.0285(5) Uani 1 1 d . . . . .
N2 N 0.36628(15) 0.06434(12) 0.10098(10) 0.0272(4) Uani 1 1 d . . . . .
C2 C 0.6395(2) 0.31473(17) 0.41514(15) 0.0426(6) Uani 1 1 d . . . . .
B2 B 0.4456(2) 0.24389(16) 0.16724(13) 0.0266(5) Uani 1 1 d . . . . .
N3 N 0.51430(16) 0.30294(12) 0.31767(10) 0.0292(4) Uani 1 1 d . . . . .
C3 C 0.3550(2) -0.21048(16) -0.01894(13) 0.0363(6) Uani 1 1 d . . . . .
H3 H 0.350531 -0.272105 -0.046681 0.044 Uiso 1 1 calc R U . . .
C4 C 0.34013(18) -0.08627(15) 0.09514(12) 0.0280(5) Uani 1 1 d . . . . .
C5 C 0.3805(2) 0.3857(2) 0.42035(17) 0.0494(7) Uani 1 1 d . . . . .
H5A H 0.381435 0.408244 0.382600 0.074 Uiso 1 1 calc R U . . .
H5B H 0.352295 0.428197 0.461665 0.074 Uiso 1 1 calc R U . . .
H5C H 0.341350 0.329770 0.401414 0.074 Uiso 1 1 calc R U . . .
C6 C 0.66477(19) 0.51344(15) 0.18317(12) 0.0302(5) Uani 1 1 d . . . . .
C7 C 0.1935(2) -0.16827(18) 0.44256(14) 0.0393(6) Uani 1 1 d . . . . .
H7 H 0.229633 -0.117036 0.476523 0.047 Uiso 1 1 calc R U . . .
C8 C 0.24296(19) -0.15012(16) 0.32845(13) 0.0312(5) Uani 1 1 d . . . . .
C9 C -0.1147(2) -0.3319(2) 0.10398(17) 0.0482(7) Uani 1 1 d . . . . .
H9 H -0.172988 -0.345537 0.072175 0.058 Uiso 1 1 calc R U . . .
C10 C 0.36093(17) -0.02898(14) 0.06155(11) 0.0263(5) Uani 1 1 d . . . . .
C11 C 0.1306(2) -0.51557(17) 0.11142(15) 0.0393(6) Uani 1 1 d . . . . .
H11 H 0.080692 -0.553478 0.077249 0.047 Uiso 1 1 calc R U . . .
C12 C 0.34531(18) 0.12041(15) 0.06404(12) 0.0281(5) Uani 1 1 d . . . . .
C13 C 0.8405(2) 0.69111(17) 0.32996(15) 0.0390(6) Uani 1 1 d . . . . .
H13 H 0.885434 0.738581 0.337146 0.047 Uiso 1 1 calc R U . . .
C14 C 0.46662(19) 0.21934(14) 0.28364(12) 0.0284(5) Uani 1 1 d . . . . .
C15 C -0.0521(2) -0.39770(19) 0.09875(15) 0.0391(6) Uani 1 1 d . . . . .
H15 H -0.067487 -0.456365 0.064670 0.047 Uiso 1 1 calc R U . . .
C16 C 0.32958(18) -0.04082(15) 0.30363(12) 0.0288(5) Uani 1 1 d . . . . .
C17 C 0.5172(2) 0.12216(19) 0.51447(14) 0.0452(7) Uani 1 1 d . . . . .
H17 H 0.577803 0.115542 0.536937 0.054 Uiso 1 1 calc R U . . .
C18 C 0.21856(18) -0.20016(15) 0.25388(13) 0.0299(5) Uani 1 1 d . . . . .
C19 C 0.6052(3) 0.3799(2) 0.53939(16) 0.0550(9) Uani 1 1 d . . . . .
C20 C 0.60284(19) 0.55942(15) 0.14517(13) 0.0313(5) Uani 1 1 d . . . . .
C21 C 0.4787(4) 0.2272(3) 0.63708(16) 0.0797(14) Uani 1 1 d . . . . .
H21A H 0.441910 0.199572 0.662307 0.120 Uiso 1 1 calc R U . . .
H21B H 0.461784 0.288261 0.651094 0.120 Uiso 1 1 calc R U . . .
H21C H 0.548190 0.225842 0.650045 0.120 Uiso 1 1 calc R U . . .
C22 C 0.38676(18) 0.20725(14) 0.09150(11) 0.0266(5) Uani 1 1 d . . . . .
C23 C 0.5306(2) 0.61593(17) 0.17089(14) 0.0372(6) Uani 1 1 d . . . . .
H23 H 0.512100 0.628820 0.217673 0.045 Uiso 1 1 calc R U . . .
C24 C 0.18936(18) -0.37169(15) 0.20101(12) 0.0300(5) Uani 1 1 d . . . . .
C25 C 0.4512(2) 0.17071(15) 0.32388(12) 0.0318(5) Uani 1 1 d . . . . .
H25 H 0.472177 0.194153 0.374120 0.038 Uiso 1 1 calc R U . . .
C26 C 0.43396(18) 0.18781(14) 0.20882(11) 0.0272(5) Uani 1 1 d . . . . .
C27 C 0.4956(2) 0.07525(16) 0.44016(13) 0.0360(6) Uani 1 1 d . . . . .
C28 C 0.63701(18) 0.47901(15) 0.28505(12) 0.0293(5) Uani 1 1 d . . . . .
C29 C 0.7515(2) 0.43481(19) 0.00096(14) 0.0424(6) Uani 1 1 d . . . . .
H29 H 0.733820 0.443050 -0.042130 0.051 Uiso 1 1 calc R U . . .
C30 C 0.60262(19) 0.43057(15) 0.32046(12) 0.0296(5) Uani 1 1 d . . . . .
H30 H 0.620362 0.448237 0.370733 0.036 Uiso 1 1 calc R U . . .
C31 C 0.5844(2) 0.57876(19) 0.03266(15) 0.0429(7) Uani 1 1 d . . . . .
H31 H 0.602384 0.565785 -0.014267 0.051 Uiso 1 1 calc R U . . .
C32 C 0.54657(19) 0.33186(14) 0.39408(12) 0.0299(5) Uani 1 1 d . . . . .
C33 C 0.4544(3) 0.17753(19) 0.55646(14) 0.0492(8) Uani 1 1 d . . . . .
C34 C 0.37773(18) 0.04776(14) 0.21413(11) 0.0277(5) Uani 1 1 d . . . . .
C35 C 0.2173(2) -0.54782(18) 0.12398(16) 0.0447(7) Uani 1 1 d . . . . .
H35 H 0.227081 -0.608317 0.098595 0.054 Uiso 1 1 calc R U . . .
C36 C 0.30563(19) -0.08906(14) 0.22813(12) 0.0291(5) Uani 1 1 d . . . . .
C37 C 0.3661(3) 0.18708(19) 0.52326(15) 0.0494(8) Uani 1 1 d . . . . .
H37 H 0.322019 0.224962 0.551834 0.059 Uiso 1 1 calc R U . . .
C38 C 0.70753(18) 0.55483(15) 0.31090(12) 0.0299(5) Uani 1 1 d . . . . .
C39 C 0.5128(3) 0.39415(18) 0.51662(14) 0.0489(8) Uani 1 1 d . . . . .
H39 H 0.469324 0.420049 0.551498 0.059 Uiso 1 1 calc R U . . .
C40 C 0.70515(19) 0.47763(16) 0.06207(13) 0.0331(5) Uani 1 1 d . . . . .
C41 C 0.2478(3) 0.1555(2) 0.41223(19) 0.0557(8) Uani 1 1 d . . . . .
H41A H 0.196287 0.162294 0.443499 0.083 Uiso 1 1 calc R U . . .
H41B H 0.230656 0.104502 0.366601 0.083 Uiso 1 1 calc R U . . .
H41C H 0.255398 0.208473 0.402608 0.083 Uiso 1 1 calc R U . . .
C42 C 0.51045(18) 0.32958(14) 0.20682(11) 0.0268(5) Uani 1 1 d . . . . .
C43 C 0.4814(2) 0.37157(15) 0.44374(12) 0.0355(6) Uani 1 1 d . . . . .
C44 C 0.15284(18) -0.28161(15) 0.24081(12) 0.0285(5) Uani 1 1 d . . . . .
C45 C 0.2566(2) 0.14059(17) -0.03562(14) 0.0377(6) Uani 1 1 d . . . . .
H45 H 0.211415 0.118619 -0.077793 0.045 Uiso 1 1 calc R U . . .
C46 C 0.11607(18) -0.42690(16) 0.14906(13) 0.0315(5) Uani 1 1 d . . . . .
C47 C 0.8246(2) 0.66950(17) 0.38759(14) 0.0388(6) Uani 1 1 d . . . . .
H47 H 0.859949 0.701522 0.433469 0.047 Uiso 1 1 calc R U . . .
C48 C 0.6287(2) 0.54015(16) 0.07540(13) 0.0339(5) Uani 1 1 d . . . . .
C49 C 0.36250(19) 0.25678(16) 0.05058(13) 0.0324(5) Uani 1 1 d . . . . .
H49 H 0.389976 0.315271 0.067443 0.039 Uiso 1 1 calc R U . . .
C50 C 0.24923(18) -0.16925(15) 0.20544(12) 0.0288(5) Uani 1 1 d . . . . .
H50 H 0.232106 -0.202645 0.155302 0.035 Uiso 1 1 calc R U . . .
C51 C 0.7913(2) 0.64381(16) 0.26169(14) 0.0362(6) Uani 1 1 d . . . . .
H51 H 0.803276 0.658009 0.222160 0.043 Uiso 1 1 calc R U . . .
C52 C 0.2980(2) -0.07208(16) 0.35343(13) 0.0329(5) Uani 1 1 d . . . . .
H52 H 0.314560 -0.039576 0.403758 0.039 Uiso 1 1 calc R U . . .
C53 C 0.27770(19) -0.40390(17) 0.21274(14) 0.0349(5) Uani 1 1 d . . . . .
H53 H 0.327979 -0.366310 0.246683 0.042 Uiso 1 1 calc R U . . .
C54 C 0.38324(19) -0.06270(15) -0.01012(12) 0.0306(5) Uani 1 1 d . . . . .
H54 H 0.401270 -0.023645 -0.031240 0.037 Uiso 1 1 calc R U . . .
C55 C 0.0858(2) -0.29592(19) 0.41595(15) 0.0409(6) Uani 1 1 d . . . . .
H55 H 0.049401 -0.331568 0.432715 0.049 Uiso 1 1 calc R U . . .
C56 C 0.54091(18) 0.35460(14) 0.28141(12) 0.0280(5) Uani 1 1 d . . . . .
C57 C -0.0086(2) -0.22419(18) 0.20148(15) 0.0394(6) Uani 1 1 d . . . . .
H57 H 0.005306 -0.165662 0.236238 0.047 Uiso 1 1 calc R U . . .
C58 C 0.72932(19) 0.46220(15) 0.12478(12) 0.0316(5) Uani 1 1 d . . . . .
C59 C 0.3012(2) 0.22474(17) -0.01235(14) 0.0382(6) Uani 1 1 d . . . . .
H59 H 0.289433 0.259236 -0.039629 0.046 Uiso 1 1 calc R U . . .
C60 C 0.05526(18) -0.28883(16) 0.19624(13) 0.0308(5) Uani 1 1 d . . . . .
C61 C 0.8014(2) 0.40839(17) 0.12785(15) 0.0408(6) Uani 1 1 d . . . . .
H61 H 0.818677 0.399197 0.170559 0.049 Uiso 1 1 calc R U . . .
C62 C 0.61063(19) 0.45398(14) 0.21038(12) 0.0288(5) Uani 1 1 d . . . . .
C63 C 0.3400(2) 0.14232(17) 0.44847(14) 0.0406(6) Uani 1 1 d . . . . .
C64 C 0.27762(19) 0.08897(16) 0.00235(13) 0.0319(5) Uani 1 1 d . . . . .
H64 H 0.246169 0.032072 -0.013394 0.038 Uiso 1 1 calc R U . . .
C65 C 0.1370(2) -0.2213(2) 0.46496(15) 0.0420(6) Uani 1 1 d . . . . .
H65 H 0.133909 -0.205293 0.515043 0.050 Uiso 1 1 calc R U . . .
C66 C 0.4071(2) 0.08607(15) 0.40907(11) 0.0305(5) Uani 1 1 d . . . . .
C67 C -0.0939(2) -0.2476(2) 0.15418(17) 0.0462(7) Uani 1 1 d . . . . .
H67 H -0.138434 -0.204171 0.156880 0.055 Uiso 1 1 calc R U . . .
C68 C 0.72464(19) 0.57569(15) 0.25231(12) 0.0309(5) Uani 1 1 d . . . . .
C69 C 0.8486(2) 0.36756(19) 0.06662(17) 0.0476(7) Uani 1 1 d . . . . .
H69 H 0.898982 0.330348 0.068025 0.057 Uiso 1 1 calc R U . . .
C70 C 0.14112(18) -0.26824(16) 0.31897(13) 0.0303(5) Uani 1 1 d . . . . .
C71 C 0.8241(2) 0.37980(19) 0.00387(16) 0.0459(7) Uani 1 1 d . . . . .
H71 H 0.856887 0.350542 -0.037292 0.055 Uiso 1 1 calc R U . . .
C72 C 0.40451(19) 0.08680(15) 0.28984(12) 0.0294(5) Uani 1 1 d . . . . .
C73 C 0.5130(2) 0.6369(2) 0.05916(17) 0.0479(7) Uani 1 1 d . . . . .
H73 H 0.483285 0.665190 0.030820 0.058 Uiso 1 1 calc R U . . .
C74 C 0.03455(18) -0.37500(16) 0.14526(13) 0.0303(5) Uani 1 1 d . . . . .
C75 C 0.2912(2) -0.49248(19) 0.17376(15) 0.0417(6) Uani 1 1 d . . . . .
H75 H 0.351362 -0.515413 0.181132 0.050 Uiso 1 1 calc R U . . .
C76 C 0.54757(18) 0.38180(14) 0.17269(12) 0.0280(5) Uani 1 1 d . . . . .
H76 H 0.528396 0.366491 0.122880 0.034 Uiso 1 1 calc R U . . .
C77 C 0.4854(2) 0.65362(19) 0.12693(17) 0.0451(7) Uani 1 1 d . . . . .
H77 H 0.434666 0.691449 0.143712 0.054 Uiso 1 1 calc R U . . .
C78 C 0.3791(2) -0.15231(16) -0.04997(13) 0.0339(5) Uani 1 1 d . . . . .
H78 H 0.392589 -0.174564 -0.098764 0.041 Uiso 1 1 calc R U . . .
C79 C 0.6670(3) 0.3406(2) 0.48819(17) 0.0527(8) Uani 1 1 d . . . . .
H79 H 0.730765 0.330929 0.503596 0.063 Uiso 1 1 calc R U . . .
C80 C 0.19503(19) -0.19342(16) 0.36833(13) 0.0311(5) Uani 1 1 d . . . . .
C81 C 0.5674(2) 0.0185(2) 0.39585(16) 0.0489(7) Uani 1 1 d . . . . .
H81A H 0.614050 0.002251 0.426963 0.073 Uiso 1 1 calc R U . . .
H81B H 0.601646 0.050803 0.372940 0.073 Uiso 1 1 calc R U . . .
H81C H 0.533543 -0.034747 0.358585 0.073 Uiso 1 1 calc R U . . .
C82 C 0.75762(19) 0.60164(16) 0.37912(13) 0.0346(5) Uani 1 1 d . . . . .
H82 H 0.746237 0.587502 0.418779 0.041 Uiso 1 1 calc R U . . .
C83 C 0.7068(3) 0.2687(3) 0.3600(2) 0.0642(9) Uani 1 1 d . . . . .
H83A H 0.773937 0.288772 0.380703 0.096 Uiso 1 1 calc R U . . .
H83B H 0.692281 0.282243 0.317497 0.096 Uiso 1 1 calc R U . . .
H83C H 0.698004 0.205110 0.345774 0.096 Uiso 1 1 calc R U . . .
C84 C 0.3380(2) -0.17718(15) 0.05258(13) 0.0331(5) Uani 1 1 d . . . . .
H84 H 0.324229 -0.217087 0.073908 0.040 Uiso 1 1 calc R U . . .
C85 C 0.6399(5) 0.4052(3) 0.61871(19) 0.0896(16) Uani 1 1 d . . . . .
H85A H 0.694106 0.449639 0.633647 0.134 Uiso 1 1 calc R U . . .
H85B H 0.661089 0.353084 0.625806 0.134 Uiso 1 1 calc R U . . .
H85C H 0.586710 0.429129 0.647748 0.134 Uiso 1 1 calc R U . . .
C86 C 0.08640(19) -0.32023(18) 0.34219(15) 0.0361(6) Uani 1 1 d . . . . .
H86 H 0.049983 -0.371441 0.308493 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C16 1.407(3) . ?
N1 C66 1.458(3) . ?
N1 C72 1.388(3) . ?
C1 N2 1.401(3) . ?
C1 C26 1.418(3) . ?
C1 C34 1.406(3) . ?
B1 C4 1.545(3) . ?
B1 C34 1.509(3) . ?
B1 C36 1.547(3) . ?
N2 C10 1.432(3) . ?
N2 C12 1.429(3) . ?
C2 C32 1.394(4) . ?
C2 C79 1.384(4) . ?
C2 C83 1.505(5) . ?
B2 C22 1.552(3) . ?
B2 C26 1.501(3) . ?
B2 C42 1.544(3) . ?
N3 C14 1.399(3) . ?
N3 C32 1.453(3) . ?
N3 C56 1.399(3) . ?
C3 H3 0.9500 . ?
C3 C78 1.397(4) . ?
C3 C84 1.381(3) . ?
C4 C10 1.413(3) . ?
C4 C84 1.409(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C43 1.492(4) . ?
C6 C20 1.515(4) . ?
C6 C58 1.539(3) . ?
C6 C62 1.525(3) . ?
C6 C68 1.525(3) . ?
C7 H7 0.9500 . ?
C7 C65 1.398(4) . ?
C7 C80 1.399(3) . ?
C8 C18 1.412(3) . ?
C8 C52 1.373(3) . ?
C8 C80 1.470(3) . ?
C9 H9 0.9500 . ?
C9 C15 1.391(4) . ?
C9 C67 1.370(5) . ?
C10 C54 1.406(3) . ?
C11 H11 0.9500 . ?
C11 C35 1.373(4) . ?
C11 C46 1.394(4) . ?
C12 C22 1.410(3) . ?
C12 C64 1.403(3) . ?
C13 H13 0.9500 . ?
C13 C47 1.389(4) . ?
C13 C51 1.394(4) . ?
C14 C25 1.385(3) . ?
C14 C26 1.422(3) . ?
C15 H15 0.9500 . ?
C15 C74 1.403(3) . ?
C16 C36 1.422(3) . ?
C16 C52 1.406(3) . ?
C17 H17 0.9500 . ?
C17 C27 1.396(3) . ?
C17 C33 1.374(5) . ?
C18 C44 1.533(3) . ?
C18 C50 1.373(3) . ?
C19 C39 1.381(5) . ?
C19 C79 1.379(5) . ?
C19 C85 1.522(4) . ?
C20 C23 1.383(4) . ?
C20 C48 1.408(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C33 1.513(4) . ?
C22 C49 1.409(3) . ?
C23 H23 0.9500 . ?
C23 C77 1.394(4) . ?
C24 C44 1.517(3) . ?
C24 C46 1.408(3) . ?
C24 C53 1.388(4) . ?
C25 H25 0.9500 . ?
C25 C72 1.398(3) . ?
C27 C66 1.377(4) . ?
C27 C81 1.494(4) . ?
C28 C30 1.379(3) . ?
C28 C38 1.465(3) . ?
C28 C62 1.414(3) . ?
C29 H29 0.9500 . ?
C29 C40 1.390(4) . ?
C29 C71 1.389(5) . ?
C30 H30 0.9500 . ?
C30 C56 1.410(3) . ?
C31 H31 0.9500 . ?
C31 C48 1.380(4) . ?
C31 C73 1.392(5) . ?
C32 C43 1.394(4) . ?
C33 C37 1.387(5) . ?
C34 C72 1.420(3) . ?
C35 H35 0.9500 . ?
C35 C75 1.396(4) . ?
C36 C50 1.414(3) . ?
C37 H37 0.9500 . ?
C37 C63 1.408(4) . ?
C38 C68 1.404(3) . ?
C38 C82 1.397(3) . ?
C39 H39 0.9500 . ?
C39 C43 1.398(4) . ?
C40 C48 1.470(4) . ?
C40 C58 1.409(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C63 1.482(5) . ?
C42 C56 1.422(3) . ?
C42 C76 1.423(3) . ?
C44 C60 1.533(3) . ?
C44 C70 1.539(3) . ?
C45 H45 0.9500 . ?
C45 C59 1.395(4) . ?
C45 C64 1.383(3) . ?
C46 C74 1.454(4) . ?
C47 H47 0.9500 . ?
C47 C82 1.392(4) . ?
C49 H49 0.9500 . ?
C49 C59 1.371(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C68 1.388(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C75 1.394(4) . ?
C54 H54 0.9500 . ?
C54 C78 1.381(3) . ?
C55 H55 0.9500 . ?
C55 C65 1.372(4) . ?
C55 C86 1.390(4) . ?
C57 H57 0.9500 . ?
C57 C60 1.386(4) . ?
C57 C67 1.396(4) . ?
C58 C61 1.371(4) . ?
C59 H59 0.9500 . ?
C60 C74 1.398(3) . ?
C61 H61 0.9500 . ?
C61 C69 1.394(4) . ?
C62 C76 1.375(3) . ?
C63 C66 1.404(4) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C67 H67 0.9500 . ?
C69 H69 0.9500 . ?
C69 C71 1.383(5) . ?
C70 C80 1.393(3) . ?
C70 C86 1.382(3) . ?
C71 H71 0.9500 . ?
C73 H73 0.9500 . ?
C73 C77 1.387(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 N1 C66 118.76(18) . . ?
C72 N1 C16 123.97(18) . . ?
C72 N1 C66 116.83(18) . . ?
N2 C1 C26 118.20(19) . . ?
N2 C1 C34 118.59(19) . . ?
C34 C1 C26 123.20(19) . . ?
C4 B1 C36 130.4(2) . . ?
C34 B1 C4 113.35(19) . . ?
C34 B1 C36 116.1(2) . . ?
C1 N2 C10 119.60(18) . . ?
C1 N2 C12 120.39(18) . . ?
C12 N2 C10 120.00(17) . . ?
C32 C2 C83 120.8(3) . . ?
C79 C2 C32 117.7(3) . . ?
C79 C2 C83 121.4(3) . . ?
C26 B2 C22 113.92(19) . . ?
C26 B2 C42 115.80(19) . . ?
C42 B2 C22 130.2(2) . . ?
C14 N3 C32 116.39(17) . . ?
C56 N3 C14 124.08(18) . . ?
C56 N3 C32 119.16(18) . . ?
C78 C3 H3 120.4 . . ?
C84 C3 H3 120.4 . . ?
C84 C3 C78 119.1(2) . . ?
C10 C4 B1 118.21(19) . . ?
C84 C4 B1 124.0(2) . . ?
C84 C4 C10 117.1(2) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C43 C5 H5A 109.5 . . ?
C43 C5 H5B 109.5 . . ?
C43 C5 H5C 109.5 . . ?
C20 C6 C58 101.61(19) . . ?
C20 C6 C62 116.2(2) . . ?
C20 C6 C68 114.05(19) . . ?
C62 C6 C58 112.36(19) . . ?
C68 C6 C58 111.7(2) . . ?
C68 C6 C62 101.29(18) . . ?
C65 C7 H7 121.2 . . ?
C65 C7 C80 117.6(2) . . ?
C80 C7 H7 121.2 . . ?
C18 C8 C80 108.4(2) . . ?
C52 C8 C18 121.4(2) . . ?
C52 C8 C80 130.0(2) . . ?
C15 C9 H9 119.4 . . ?
C67 C9 H9 119.4 . . ?
C67 C9 C15 121.2(3) . . ?
C4 C10 N2 120.94(19) . . ?
C54 C10 N2 118.5(2) . . ?
C54 C10 C4 120.4(2) . . ?
C35 C11 H11 120.2 . . ?
C35 C11 C46 119.7(3) . . ?
C46 C11 H11 120.2 . . ?
C22 C12 N2 120.9(2) . . ?
C64 C12 N2 118.4(2) . . ?
C64 C12 C22 120.6(2) . . ?
C47 C13 H13 119.7 . . ?
C47 C13 C51 120.7(2) . . ?
C51 C13 H13 119.7 . . ?
N3 C14 C26 118.60(19) . . ?
C25 C14 N3 119.24(19) . . ?
C25 C14 C26 122.2(2) . . ?
C9 C15 H15 121.0 . . ?
C9 C15 C74 118.1(3) . . ?
C74 C15 H15 121.0 . . ?
N1 C16 C36 121.4(2) . . ?
C52 C16 N1 117.6(2) . . ?
C52 C16 C36 120.9(2) . . ?
C27 C17 H17 118.7 . . ?
C33 C17 H17 118.7 . . ?
C33 C17 C27 122.7(3) . . ?
C8 C18 C44 110.84(19) . . ?
C50 C18 C8 119.2(2) . . ?
C50 C18 C44 129.8(2) . . ?
C39 C19 C85 122.1(4) . . ?
C79 C19 C39 118.5(3) . . ?
C79 C19 C85 119.4(4) . . ?
C23 C20 C6 128.8(2) . . ?
C23 C20 C48 120.0(2) . . ?
C48 C20 C6 111.3(2) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C33 C21 H21A 109.5 . . ?
C33 C21 H21B 109.5 . . ?
C33 C21 H21C 109.5 . . ?
C12 C22 B2 118.14(19) . . ?
C49 C22 B2 125.0(2) . . ?
C49 C22 C12 116.5(2) . . ?
C20 C23 H23 120.6 . . ?
C20 C23 C77 118.8(3) . . ?
C77 C23 H23 120.6 . . ?
C46 C24 C44 110.2(2) . . ?
C53 C24 C44 129.2(2) . . ?
C53 C24 C46 120.5(2) . . ?
C14 C25 H25 120.3 . . ?
C14 C25 C72 119.3(2) . . ?
C72 C25 H25 120.3 . . ?
C1 C26 B2 122.30(19) . . ?
C1 C26 C14 116.36(19) . . ?
C14 C26 B2 121.31(19) . . ?
C17 C27 C81 121.1(3) . . ?
C66 C27 C17 117.4(3) . . ?
C66 C27 C81 121.4(2) . . ?
C30 C28 C38 130.4(2) . . ?
C30 C28 C62 121.0(2) . . ?
C62 C28 C38 108.5(2) . . ?
C40 C29 H29 120.5 . . ?
C71 C29 H29 120.5 . . ?
C71 C29 C40 119.0(3) . . ?
C28 C30 H30 120.3 . . ?
C28 C30 C56 119.4(2) . . ?
C56 C30 H30 120.3 . . ?
C48 C31 H31 120.4 . . ?
C48 C31 C73 119.2(3) . . ?
C73 C31 H31 120.4 . . ?
C2 C32 N3 119.1(2) . . ?
C2 C32 C43 122.2(2) . . ?
C43 C32 N3 118.6(2) . . ?
C17 C33 C21 121.9(3) . . ?
C17 C33 C37 118.3(2) . . ?
C37 C33 C21 119.7(3) . . ?
C1 C34 B1 122.50(19) . . ?
C1 C34 C72 116.90(19) . . ?
C72 C34 B1 120.58(19) . . ?
C11 C35 H35 119.7 . . ?
C11 C35 C75 120.6(3) . . ?
C75 C35 H35 119.7 . . ?
C16 C36 B1 117.32(19) . . ?
C50 C36 B1 125.1(2) . . ?
C50 C36 C16 117.4(2) . . ?
C33 C37 H37 119.0 . . ?
C33 C37 C63 122.0(3) . . ?
C63 C37 H37 119.0 . . ?
C68 C38 C28 108.4(2) . . ?
C82 C38 C28 130.8(2) . . ?
C82 C38 C68 120.7(2) . . ?
C19 C39 H39 119.0 . . ?
C19 C39 C43 122.0(3) . . ?
C43 C39 H39 119.0 . . ?
C29 C40 C48 131.1(2) . . ?
C29 C40 C58 120.0(3) . . ?
C58 C40 C48 108.9(2) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C63 C41 H41A 109.5 . . ?
C63 C41 H41B 109.5 . . ?
C63 C41 H41C 109.5 . . ?
C56 C42 B2 117.72(19) . . ?
C56 C42 C76 117.65(19) . . ?
C76 C42 B2 124.46(19) . . ?
C32 C43 C5 121.7(2) . . ?
C32 C43 C39 117.3(3) . . ?
C39 C43 C5 120.9(3) . . ?
C18 C44 C70 100.62(18) . . ?
C24 C44 C18 118.6(2) . . ?
C24 C44 C60 101.31(19) . . ?
C24 C44 C70 109.52(18) . . ?
C60 C44 C18 114.84(19) . . ?
C60 C44 C70 112.3(2) . . ?
C59 C45 H45 119.8 . . ?
C64 C45 H45 119.8 . . ?
C64 C45 C59 120.4(2) . . ?
C11 C46 C24 119.8(2) . . ?
C11 C46 C74 131.5(2) . . ?
C24 C46 C74 108.7(2) . . ?
C13 C47 H47 119.5 . . ?
C13 C47 C82 121.0(2) . . ?
C82 C47 H47 119.5 . . ?
C20 C48 C40 108.1(2) . . ?
C31 C48 C20 120.8(3) . . ?
C31 C48 C40 131.1(2) . . ?
C22 C49 H49 118.4 . . ?
C59 C49 C22 123.3(2) . . ?
C59 C49 H49 118.4 . . ?
C18 C50 C36 121.8(2) . . ?
C18 C50 H50 119.1 . . ?
C36 C50 H50 119.1 . . ?
C13 C51 H51 120.5 . . ?
C68 C51 C13 119.0(2) . . ?
C68 C51 H51 120.5 . . ?
C8 C52 C16 119.2(2) . . ?
C8 C52 H52 120.4 . . ?
C16 C52 H52 120.4 . . ?
C24 C53 H53 120.6 . . ?
C24 C53 C75 118.7(2) . . ?
C75 C53 H53 120.6 . . ?
C10 C54 H54 119.8 . . ?
C78 C54 C10 120.3(2) . . ?
C78 C54 H54 119.8 . . ?
C65 C55 H55 119.5 . . ?
C65 C55 C86 121.1(2) . . ?
C86 C55 H55 119.5 . . ?
N3 C56 C30 117.81(19) . . ?
N3 C56 C42 121.32(19) . . ?
C30 C56 C42 120.8(2) . . ?
C60 C57 H57 121.0 . . ?
C60 C57 C67 118.1(3) . . ?
C67 C57 H57 121.0 . . ?
C40 C58 C6 110.0(2) . . ?
C61 C58 C6 129.0(2) . . ?
C61 C58 C40 121.0(2) . . ?
C45 C59 H59 120.6 . . ?
C49 C59 C45 118.8(2) . . ?
C49 C59 H59 120.6 . . ?
C57 C60 C44 129.0(2) . . ?
C57 C60 C74 120.9(2) . . ?
C74 C60 C44 110.1(2) . . ?
C58 C61 H61 120.9 . . ?
C58 C61 C69 118.2(3) . . ?
C69 C61 H61 120.9 . . ?
C28 C62 C6 110.63(19) . . ?
C76 C62 C6 129.6(2) . . ?
C76 C62 C28 119.7(2) . . ?
C37 C63 C41 122.2(3) . . ?
C66 C63 C37 116.6(3) . . ?
C66 C63 C41 121.2(2) . . ?
C12 C64 H64 119.9 . . ?
C45 C64 C12 120.1(2) . . ?
C45 C64 H64 119.9 . . ?
C7 C65 H65 119.4 . . ?
C55 C65 C7 121.2(2) . . ?
C55 C65 H65 119.4 . . ?
C27 C66 N1 119.3(2) . . ?
C27 C66 C63 123.0(2) . . ?
C63 C66 N1 117.6(2) . . ?
C9 C67 C57 121.5(3) . . ?
C9 C67 H67 119.3 . . ?
C57 C67 H67 119.3 . . ?
C38 C68 C6 111.1(2) . . ?
C51 C68 C6 128.6(2) . . ?
C51 C68 C38 120.2(2) . . ?
C61 C69 H69 119.1 . . ?
C71 C69 C61 121.7(3) . . ?
C71 C69 H69 119.1 . . ?
C80 C70 C44 111.3(2) . . ?
C86 C70 C44 127.9(2) . . ?
C86 C70 C80 120.8(2) . . ?
C29 C71 H71 120.0 . . ?
C69 C71 C29 120.1(3) . . ?
C69 C71 H71 120.0 . . ?
N1 C72 C25 119.13(19) . . ?
N1 C72 C34 119.21(19) . . ?
C25 C72 C34 121.7(2) . . ?
C31 C73 H73 120.0 . . ?
C77 C73 C31 120.0(3) . . ?
C77 C73 H73 120.0 . . ?
C15 C74 C46 130.6(2) . . ?
C60 C74 C15 120.3(2) . . ?
C60 C74 C46 109.0(2) . . ?
C35 C75 H75 119.7 . . ?
C53 C75 C35 120.7(3) . . ?
C53 C75 H75 119.7 . . ?
C42 C76 H76 119.3 . . ?
C62 C76 C42 121.3(2) . . ?
C62 C76 H76 119.3 . . ?
C23 C77 H77 119.4 . . ?
C73 C77 C23 121.2(3) . . ?
C73 C77 H77 119.4 . . ?
C3 C78 H78 119.8 . . ?
C54 C78 C3 120.4(2) . . ?
C54 C78 H78 119.8 . . ?
C2 C79 H79 118.9 . . ?
C19 C79 C2 122.3(3) . . ?
C19 C79 H79 118.9 . . ?
C7 C80 C8 130.4(2) . . ?
C70 C80 C7 120.7(2) . . ?
C70 C80 C8 108.7(2) . . ?
C27 C81 H81A 109.5 . . ?
C27 C81 H81B 109.5 . . ?
C27 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C38 C82 H82 120.8 . . ?
C47 C82 C38 118.4(2) . . ?
C47 C82 H82 120.8 . . ?
C2 C83 H83A 109.5 . . ?
C2 C83 H83B 109.5 . . ?
C2 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C3 C84 C4 122.5(2) . . ?
C3 C84 H84 118.7 . . ?
C4 C84 H84 118.7 . . ?
C19 C85 H85A 109.5 . . ?
C19 C85 H85B 109.5 . . ?
C19 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C55 C86 H86 120.7 . . ?
C70 C86 C55 118.5(2) . . ?
C70 C86 H86 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C16 C36 B1 -2.5(4) . . . . ?
N1 C16 C36 C50 -178.0(2) . . . . ?
N1 C16 C52 C8 177.7(2) . . . . ?
C1 N2 C10 C4 27.7(3) . . . . ?
C1 N2 C10 C54 -148.1(2) . . . . ?
C1 N2 C12 C22 26.4(3) . . . . ?
C1 N2 C12 C64 -149.5(2) . . . . ?
C1 C34 C72 N1 174.1(2) . . . . ?
C1 C34 C72 C25 -5.2(4) . . . . ?
B1 C4 C10 N2 -8.0(3) . . . . ?
B1 C4 C10 C54 167.7(2) . . . . ?
B1 C4 C84 C3 -170.4(3) . . . . ?
B1 C34 C72 N1 -7.1(4) . . . . ?
B1 C34 C72 C25 173.7(3) . . . . ?
B1 C36 C50 C18 -175.3(3) . . . . ?
N2 C1 C26 B2 2.7(4) . . . . ?
N2 C1 C26 C14 -175.4(2) . . . . ?
N2 C1 C34 B1 1.9(4) . . . . ?
N2 C1 C34 C72 -179.2(2) . . . . ?
N2 C10 C54 C78 179.9(2) . . . . ?
N2 C12 C22 B2 -7.2(3) . . . . ?
N2 C12 C22 C49 179.2(2) . . . . ?
N2 C12 C64 C45 -178.9(2) . . . . ?
C2 C32 C43 C5 -177.0(2) . . . . ?
C2 C32 C43 C39 0.1(3) . . . . ?
B2 C22 C49 C59 -172.3(3) . . . . ?
B2 C42 C56 N3 0.8(4) . . . . ?
B2 C42 C56 C30 178.0(2) . . . . ?
B2 C42 C76 C62 -175.2(2) . . . . ?
N3 C14 C25 C72 -179.3(2) . . . . ?
N3 C14 C26 C1 175.2(2) . . . . ?
N3 C14 C26 B2 -2.9(4) . . . . ?
N3 C32 C43 C5 -0.6(3) . . . . ?
N3 C32 C43 C39 176.5(2) . . . . ?
C4 B1 C34 C1 15.9(4) . . . . ?
C4 B1 C34 C72 -162.9(2) . . . . ?
C4 B1 C36 C16 166.9(3) . . . . ?
C4 B1 C36 C50 -17.9(4) . . . . ?
C4 C10 C54 C78 4.1(4) . . . . ?
C6 C20 C23 C77 177.4(2) . . . . ?
C6 C20 C48 C31 -176.8(2) . . . . ?
C6 C20 C48 C40 2.7(3) . . . . ?
C6 C58 C61 C69 178.7(2) . . . . ?
C6 C62 C76 C42 174.3(2) . . . . ?
C8 C18 C44 C24 -117.4(2) . . . . ?
C8 C18 C44 C60 122.7(2) . . . . ?
C8 C18 C44 C70 1.8(3) . . . . ?
C8 C18 C50 C36 0.7(4) . . . . ?
C9 C15 C74 C46 -175.1(3) . . . . ?
C9 C15 C74 C60 1.4(4) . . . . ?
C10 N2 C12 C22 -153.1(2) . . . . ?
C10 N2 C12 C64 31.0(3) . . . . ?
C10 C4 C84 C3 -0.1(4) . . . . ?
C10 C54 C78 C3 -1.6(4) . . . . ?
C11 C35 C75 C53 1.4(4) . . . . ?
C11 C46 C74 C15 -4.8(4) . . . . ?
C11 C46 C74 C60 178.3(3) . . . . ?
C12 N2 C10 C4 -152.8(2) . . . . ?
C12 N2 C10 C54 31.4(3) . . . . ?
C12 C22 C49 C59 0.8(4) . . . . ?
C13 C47 C82 C38 0.8(4) . . . . ?
C13 C51 C68 C6 -178.0(3) . . . . ?
C13 C51 C68 C38 -0.2(4) . . . . ?
C14 N3 C32 C2 91.2(3) . . . . ?
C14 N3 C32 C43 -85.3(3) . . . . ?
C14 N3 C56 C30 -169.5(2) . . . . ?
C14 N3 C56 C42 7.8(4) . . . . ?
C14 C25 C72 N1 -175.3(2) . . . . ?
C14 C25 C72 C34 4.0(4) . . . . ?
C15 C9 C67 C57 0.8(5) . . . . ?
C16 N1 C66 C27 94.7(3) . . . . ?
C16 N1 C66 C63 -88.3(3) . . . . ?
C16 N1 C72 C25 174.9(2) . . . . ?
C16 N1 C72 C34 -4.4(4) . . . . ?
C16 C36 C50 C18 -0.2(4) . . . . ?
C17 C27 C66 N1 177.8(2) . . . . ?
C17 C27 C66 C63 0.9(4) . . . . ?
C17 C33 C37 C63 -0.3(4) . . . . ?
C18 C8 C52 C16 0.9(4) . . . . ?
C18 C8 C80 C7 -177.4(3) . . . . ?
C18 C8 C80 C70 -0.7(3) . . . . ?
C18 C44 C60 C57 -43.8(3) . . . . ?
C18 C44 C60 C74 136.5(2) . . . . ?
C18 C44 C70 C80 -2.3(3) . . . . ?
C18 C44 C70 C86 177.9(3) . . . . ?
C19 C39 C43 C5 178.5(3) . . . . ?
C19 C39 C43 C32 1.4(4) . . . . ?
C20 C6 C58 C40 -0.4(2) . . . . ?
C20 C6 C58 C61 179.3(2) . . . . ?
C20 C6 C62 C28 -124.5(2) . . . . ?
C20 C6 C62 C76 58.8(3) . . . . ?
C20 C6 C68 C38 125.8(2) . . . . ?
C20 C6 C68 C51 -56.3(4) . . . . ?
C20 C23 C77 C73 -1.4(4) . . . . ?
C21 C33 C37 C63 -179.9(3) . . . . ?
C22 B2 C26 C1 14.6(4) . . . . ?
C22 B2 C26 C14 -167.4(2) . . . . ?
C22 B2 C42 C56 168.2(2) . . . . ?
C22 B2 C42 C76 -16.6(4) . . . . ?
C22 C12 C64 C45 5.2(4) . . . . ?
C22 C49 C59 C45 3.3(4) . . . . ?
C23 C20 C48 C31 1.7(4) . . . . ?
C23 C20 C48 C40 -178.9(2) . . . . ?
C24 C44 C60 C57 -172.9(2) . . . . ?
C24 C44 C60 C74 7.4(2) . . . . ?
C24 C44 C70 C80 123.3(2) . . . . ?
C24 C44 C70 C86 -56.4(3) . . . . ?
C24 C46 C74 C15 174.7(2) . . . . ?
C24 C46 C74 C60 -2.1(3) . . . . ?
C24 C53 C75 C35 -0.2(4) . . . . ?
C25 C14 C26 C1 -5.9(4) . . . . ?
C25 C14 C26 B2 175.9(3) . . . . ?
C26 C1 N2 C10 155.8(2) . . . . ?
C26 C1 N2 C12 -23.7(3) . . . . ?
C26 C1 C34 B1 -178.1(2) . . . . ?
C26 C1 C34 C72 0.8(4) . . . . ?
C26 B2 C22 C12 -12.0(3) . . . . ?
C26 B2 C22 C49 161.0(2) . . . . ?
C26 B2 C42 C56 -9.3(3) . . . . ?
C26 B2 C42 C76 165.9(2) . . . . ?
C26 C14 C25 C72 1.9(4) . . . . ?
C27 C17 C33 C21 179.4(3) . . . . ?
C27 C17 C33 C37 -0.2(4) . . . . ?
C28 C30 C56 N3 174.5(2) . . . . ?
C28 C30 C56 C42 -2.7(4) . . . . ?
C28 C38 C68 C6 0.1(3) . . . . ?
C28 C38 C68 C51 -178.0(2) . . . . ?
C28 C38 C82 C47 177.1(3) . . . . ?
C28 C62 C76 C42 -2.1(4) . . . . ?
C29 C40 C48 C20 176.2(2) . . . . ?
C29 C40 C48 C31 -4.4(4) . . . . ?
C29 C40 C58 C6 -177.2(2) . . . . ?
C29 C40 C58 C61 3.0(4) . . . . ?
C30 C28 C38 C68 174.7(3) . . . . ?
C30 C28 C38 C82 -2.5(5) . . . . ?
C30 C28 C62 C6 -175.2(2) . . . . ?
C30 C28 C62 C76 1.9(4) . . . . ?
C31 C73 C77 C23 2.7(4) . . . . ?
C32 C2 C79 C19 1.8(4) . . . . ?
C32 N3 C14 C25 1.4(4) . . . . ?
C32 N3 C14 C26 -179.7(2) . . . . ?
C32 N3 C56 C30 3.3(3) . . . . ?
C32 N3 C56 C42 -179.4(2) . . . . ?
C33 C17 C27 C66 -0.1(4) . . . . ?
C33 C17 C27 C81 177.5(3) . . . . ?
C33 C37 C63 C41 -177.1(3) . . . . ?
C33 C37 C63 C66 1.1(4) . . . . ?
C34 C1 N2 C10 -24.2(3) . . . . ?
C34 C1 N2 C12 156.3(2) . . . . ?
C34 C1 C26 B2 -177.3(2) . . . . ?
C34 C1 C26 C14 4.6(4) . . . . ?
C34 B1 C4 C10 -12.5(3) . . . . ?
C34 B1 C4 C84 157.7(2) . . . . ?
C34 B1 C36 C16 -8.0(4) . . . . ?
C34 B1 C36 C50 167.2(2) . . . . ?
C35 C11 C46 C24 -1.7(4) . . . . ?
C35 C11 C46 C74 177.8(3) . . . . ?
C36 B1 C4 C10 172.5(3) . . . . ?
C36 B1 C4 C84 -17.3(4) . . . . ?
C36 B1 C34 C1 -168.3(2) . . . . ?
C36 B1 C34 C72 12.9(4) . . . . ?
C36 C16 C52 C8 -0.3(4) . . . . ?
C37 C63 C66 N1 -178.3(2) . . . . ?
C37 C63 C66 C27 -1.3(4) . . . . ?
C38 C28 C30 C56 -174.0(3) . . . . ?
C38 C28 C62 C6 0.5(3) . . . . ?
C38 C28 C62 C76 177.5(2) . . . . ?
C39 C19 C79 C2 -0.3(4) . . . . ?
C40 C29 C71 C69 0.6(4) . . . . ?
C40 C58 C61 C69 -1.6(4) . . . . ?
C41 C63 C66 N1 -0.2(4) . . . . ?
C41 C63 C66 C27 176.8(3) . . . . ?
C42 B2 C22 C12 170.4(2) . . . . ?
C42 B2 C22 C49 -16.6(4) . . . . ?
C42 B2 C26 C1 -167.5(2) . . . . ?
C42 B2 C26 C14 10.5(4) . . . . ?
C44 C18 C50 C36 176.0(2) . . . . ?
C44 C24 C46 C11 -173.3(2) . . . . ?
C44 C24 C46 C74 7.2(3) . . . . ?
C44 C24 C53 C75 173.4(2) . . . . ?
C44 C60 C74 C15 179.1(2) . . . . ?
C44 C60 C74 C46 -3.7(3) . . . . ?
C44 C70 C80 C7 179.0(2) . . . . ?
C44 C70 C80 C8 2.0(3) . . . . ?
C44 C70 C86 C55 -179.9(3) . . . . ?
C46 C11 C35 C75 -0.4(4) . . . . ?
C46 C24 C44 C18 -135.4(2) . . . . ?
C46 C24 C44 C60 -8.8(2) . . . . ?
C46 C24 C44 C70 110.0(2) . . . . ?
C46 C24 C53 C75 -2.0(4) . . . . ?
C47 C13 C51 C68 1.2(4) . . . . ?
C48 C20 C23 C77 -0.7(4) . . . . ?
C48 C31 C73 C77 -1.8(4) . . . . ?
C48 C40 C58 C6 2.0(3) . . . . ?
C48 C40 C58 C61 -177.8(2) . . . . ?
C50 C18 C44 C24 67.0(4) . . . . ?
C50 C18 C44 C60 -52.9(4) . . . . ?
C50 C18 C44 C70 -173.7(3) . . . . ?
C51 C13 C47 C82 -1.5(4) . . . . ?
C52 C8 C18 C44 -177.2(2) . . . . ?
C52 C8 C18 C50 -1.1(4) . . . . ?
C52 C8 C80 C7 -1.4(5) . . . . ?
C52 C8 C80 C70 175.3(3) . . . . ?
C52 C16 C36 B1 175.5(2) . . . . ?
C52 C16 C36 C50 -0.1(4) . . . . ?
C53 C24 C44 C18 48.8(3) . . . . ?
C53 C24 C44 C60 175.5(2) . . . . ?
C53 C24 C44 C70 -65.8(3) . . . . ?
C53 C24 C46 C11 3.0(4) . . . . ?
C53 C24 C46 C74 -176.6(2) . . . . ?
C56 N3 C14 C25 174.4(2) . . . . ?
C56 N3 C14 C26 -6.8(4) . . . . ?
C56 N3 C32 C2 -82.2(3) . . . . ?
C56 N3 C32 C43 101.3(3) . . . . ?
C56 C42 C76 C62 0.0(4) . . . . ?
C57 C60 C74 C15 -0.6(4) . . . . ?
C57 C60 C74 C46 176.6(2) . . . . ?
C58 C6 C20 C23 -179.7(2) . . . . ?
C58 C6 C20 C48 -1.4(2) . . . . ?
C58 C6 C62 C28 119.0(2) . . . . ?
C58 C6 C62 C76 -57.7(4) . . . . ?
C58 C6 C68 C38 -119.7(2) . . . . ?
C58 C6 C68 C51 58.3(3) . . . . ?
C58 C40 C48 C20 -2.9(3) . . . . ?
C58 C40 C48 C31 176.5(3) . . . . ?
C58 C61 C69 C71 -0.4(4) . . . . ?
C59 C45 C64 C12 -1.0(4) . . . . ?
C60 C44 C70 C80 -124.9(2) . . . . ?
C60 C44 C70 C86 55.3(3) . . . . ?
C60 C57 C67 C9 0.2(4) . . . . ?
C61 C69 C71 C29 0.8(4) . . . . ?
C62 C6 C20 C23 58.0(3) . . . . ?
C62 C6 C20 C48 -123.7(2) . . . . ?
C62 C6 C58 C40 124.5(2) . . . . ?
C62 C6 C58 C61 -55.8(3) . . . . ?
C62 C6 C68 C38 0.1(3) . . . . ?
C62 C6 C68 C51 178.1(3) . . . . ?
C62 C28 C30 C56 0.5(4) . . . . ?
C62 C28 C38 C68 -0.4(3) . . . . ?
C62 C28 C38 C82 -177.6(3) . . . . ?
C64 C12 C22 B2 168.6(2) . . . . ?
C64 C12 C22 C49 -5.0(4) . . . . ?
C64 C45 C59 C49 -3.2(4) . . . . ?
C65 C7 C80 C8 176.9(3) . . . . ?
C65 C7 C80 C70 0.6(4) . . . . ?
C65 C55 C86 C70 1.1(4) . . . . ?
C66 N1 C16 C36 -178.5(2) . . . . ?
C66 N1 C16 C52 3.5(4) . . . . ?
C66 N1 C72 C25 2.6(4) . . . . ?
C66 N1 C72 C34 -176.7(2) . . . . ?
C67 C9 C15 C74 -1.6(4) . . . . ?
C67 C57 C60 C44 -179.9(2) . . . . ?
C67 C57 C60 C74 -0.3(4) . . . . ?
C68 C6 C20 C23 -59.3(3) . . . . ?
C68 C6 C20 C48 119.0(2) . . . . ?
C68 C6 C58 C40 -122.4(2) . . . . ?
C68 C6 C58 C61 57.3(3) . . . . ?
C68 C6 C62 C28 -0.4(3) . . . . ?
C68 C6 C62 C76 -177.1(3) . . . . ?
C68 C38 C82 C47 0.2(4) . . . . ?
C70 C44 C60 C57 70.3(3) . . . . ?
C70 C44 C60 C74 -109.3(2) . . . . ?
C71 C29 C40 C48 178.5(2) . . . . ?
C71 C29 C40 C58 -2.5(4) . . . . ?
C72 N1 C16 C36 9.4(4) . . . . ?
C72 N1 C16 C52 -168.6(2) . . . . ?
C72 N1 C66 C27 -92.6(3) . . . . ?
C72 N1 C66 C63 84.5(3) . . . . ?
C73 C31 C48 C20 -0.4(4) . . . . ?
C73 C31 C48 C40 -179.7(3) . . . . ?
C76 C42 C56 N3 -174.7(2) . . . . ?
C76 C42 C56 C30 2.5(4) . . . . ?
C78 C3 C84 C4 2.5(4) . . . . ?
C79 C2 C32 N3 -178.0(2) . . . . ?
C79 C2 C32 C43 -1.6(4) . . . . ?
C79 C19 C39 C43 -1.3(4) . . . . ?
C80 C7 C65 C55 0.9(4) . . . . ?
C80 C8 C18 C44 -0.8(3) . . . . ?
C80 C8 C18 C50 175.3(2) . . . . ?
C80 C8 C52 C16 -174.7(3) . . . . ?
C80 C70 C86 C55 0.4(4) . . . . ?
C81 C27 C66 N1 0.3(3) . . . . ?
C81 C27 C66 C63 -176.7(2) . . . . ?
C82 C38 C68 C6 177.7(2) . . . . ?
C82 C38 C68 C51 -0.5(4) . . . . ?
C83 C2 C32 N3 1.3(4) . . . . ?
C83 C2 C32 C43 177.7(3) . . . . ?
C83 C2 C79 C19 -177.5(3) . . . . ?
C84 C3 C78 C54 -1.6(4) . . . . ?
C84 C4 C10 N2 -178.9(2) . . . . ?
C84 C4 C10 C54 -3.2(4) . . . . ?
C85 C19 C39 C43 179.4(3) . . . . ?
C85 C19 C79 C2 178.9(3) . . . . ?
C86 C55 C65 C7 -1.7(5) . . . . ?
C86 C70 C80 C7 -1.2(4) . . . . ?
C86 C70 C80 C8 -178.3(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 0.000 -0.725 -0.793 1661.3 515.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_240403_db_sf2
_database_code_depnum_ccdc_archive 'CCDC 2369013'
loop_
_audit_author_name
_audit_author_address
'Ke Xu'
;Shen Zhen University
China
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;
_audit_creation_date             2024-04-08
_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        DB-SF2
_chemical_formula_moiety         'C86 H59 B2 N3'
_chemical_formula_sum            'C86 H59 B2 N3'
_chemical_formula_weight         1155.98
_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'

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

_cell_length_a                   14.1931(11)
_cell_length_b                   16.6449(12)
_cell_length_c                   17.7614(14)
_cell_angle_alpha                71.081(3)
_cell_angle_beta                 69.022(4)
_cell_angle_gamma                78.650(4)
_cell_volume                     3690.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5949
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      43.901
_cell_measurement_theta_min      2.413
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1467 before and 0.0858 after correction.
The Ratio of minimum to maximum transmission is 0.8207.
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    1.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.16
_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  0.1290
_diffrn_reflns_av_unetI/netI     0.1657
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47417
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.181
_diffrn_reflns_theta_min         2.412
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_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                6652
_reflns_number_total             13490
_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         0.578
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         13490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1824
_refine_ls_R_factor_gt           0.1112
_refine_ls_restrained_S_all      1.067
_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)+(0.1936P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3059
_refine_ls_wR_factor_ref         0.3547
_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:
 C2(H2), C3(H3), C6(H6), C9(H9), C11(H11), C13(H13), C16(H16), C17(H17),
 C19(H19), C23(H23), C24(H24), C27(H27), C31(H31), C32(H32), C35(H35), C36(H36),
  C37(H37), C39(H39), C45(H45), C46(H46), C47(H47), C51(H51), C53(H53),
 C54(H54), C55(H55), C57(H57), C59(H59), C61(H61), C63(H63), C65(H65), C69(H69),
  C71(H71), C72(H72), C73(H73), C75(H75), C76(H76), C77(H77), C81(H81),
 C82(H82), C84(H84), C86(H86)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C21(H21A,H21B,H21C), C41(H41A,H41B,H41C), C79(H79A,H79B,
 H79C), C83(H83A,H83B,H83C), C85(H85A,H85B,H85C)
;
_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
N1 N 0.6915(3) 0.6148(2) 0.4044(2) 0.0378(9) Uani 1 1 d . . . . .
C1 C 0.6691(3) 0.7190(3) 0.1616(3) 0.0349(11) Uani 1 1 d . . . . .
B1 B 0.7353(4) 0.4998(3) 0.3038(3) 0.0362(13) Uani 1 1 d . . . . .
N2 N 0.8426(3) 0.3403(2) 0.3625(2) 0.0350(9) Uani 1 1 d . . . . .
C2 C 1.0717(4) 0.1946(3) 0.2994(4) 0.0554(15) Uani 1 1 d . . . . .
H2 H 1.111981 0.176423 0.251094 0.066 Uiso 1 1 calc R U . . .
B2 B 0.8924(4) 0.2892(3) 0.5151(3) 0.0338(12) Uani 1 1 d . . . . .
N3 N 0.8073(3) 0.4026(2) 0.6194(2) 0.0359(9) Uani 1 1 d . . . . .
C3 C 0.9875(4) 0.2518(3) 0.2961(3) 0.0559(15) Uani 1 1 d . . . . .
H3 H 0.970296 0.273424 0.245784 0.067 Uiso 1 1 calc R U . . .
C4 C 0.9052(3) 0.1527(3) 0.7351(3) 0.0371(11) Uani 1 1 d . . . . .
C5 C 0.4897(4) 0.6137(4) 0.5190(4) 0.0659(17) Uani 1 1 d . . . . .
H5A H 0.511371 0.553207 0.539108 0.099 Uiso 1 1 calc R U . . .
H5B H 0.485837 0.625771 0.462388 0.099 Uiso 1 1 calc R U . . .
H5C H 0.422891 0.627429 0.556853 0.099 Uiso 1 1 calc R U . . .
C6 C 0.6786(4) 0.4221(3) 0.2247(3) 0.0397(12) Uani 1 1 d . . . . .
H6 H 0.644688 0.474243 0.201287 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5652(4) 0.6673(3) 0.5172(3) 0.0460(13) Uani 1 1 d . . . . .
C8 C 0.7008(3) 0.5940(3) 0.2705(3) 0.0326(10) Uani 1 1 d . . . . .
C9 C 0.3251(4) 0.9822(4) 0.2794(4) 0.0599(16) Uani 1 1 d . . . . .
H9 H 0.261733 1.012000 0.300793 0.072 Uiso 1 1 calc R U . . .
C10 C 0.7375(4) 0.4219(3) 0.2743(3) 0.0364(11) Uani 1 1 d . . . . .
C11 C 0.9534(4) -0.0110(3) 0.7837(3) 0.0439(12) Uani 1 1 d . . . . .
H11 H 0.969798 -0.019749 0.730002 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7875(4) 0.3436(3) 0.3080(3) 0.0394(12) Uani 1 1 d . . . . .
C13 C 0.6403(4) 0.9281(3) 0.0154(3) 0.0475(13) Uani 1 1 d . . . . .
H13 H 0.619509 0.984302 0.021017 0.057 Uiso 1 1 calc R U . . .
C14 C 0.8434(4) 0.3200(3) 0.6551(3) 0.0363(11) Uani 1 1 d . . . . .
C15 C 0.6692(4) 0.4729(3) 0.7132(3) 0.0465(13) Uani 1 1 d . . . . .
C16 C 0.6961(3) 0.6343(3) 0.1880(3) 0.0352(11) Uani 1 1 d . . . . .
H16 H 0.712531 0.600823 0.149939 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3278(4) 0.9068(4) 0.2605(3) 0.0575(15) Uani 1 1 d . . . . .
H17 H 0.266144 0.884880 0.270491 0.069 Uiso 1 1 calc R U . . .
C18 C 0.7612(4) 0.4757(3) 0.3839(3) 0.0353(11) Uani 1 1 d . . . . .
C19 C 0.6514(5) 1.0448(3) 0.2355(4) 0.0647(17) Uani 1 1 d . . . . .
H19 H 0.608284 1.087707 0.259296 0.078 Uiso 1 1 calc R U . . .
C20 C 0.8119(3) 0.3972(3) 0.4109(3) 0.0358(11) Uani 1 1 d . . . . .
C21 C 0.6707(7) 0.6539(4) 0.8024(4) 0.102(3) Uani 1 1 d . . . . .
H21A H 0.608604 0.686024 0.792231 0.153 Uiso 1 1 calc R U . . .
H21B H 0.723553 0.692737 0.782476 0.153 Uiso 1 1 calc R U . . .
H21C H 0.657025 0.626614 0.862664 0.153 Uiso 1 1 calc R U . . .
C22 C 0.8876(4) 0.2602(3) 0.6074(3) 0.0359(11) Uani 1 1 d . . . . .
C23 C 0.9024(4) 0.0149(3) 0.9426(3) 0.0454(12) Uani 1 1 d . . . . .
H23 H 0.884993 0.023443 0.996466 0.054 Uiso 1 1 calc R U . . .
C24 C 0.8356(4) 0.2965(3) 0.7408(3) 0.0391(11) Uani 1 1 d . . . . .
H24 H 0.809853 0.337304 0.771910 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8538(4) 0.2401(3) 0.9753(3) 0.0420(12) Uani 1 1 d . . . . .
C26 C 0.6717(4) 0.7773(3) 0.0774(3) 0.0359(11) Uani 1 1 d . . . . .
C27 C 1.0981(4) 0.1632(4) 0.3724(3) 0.0570(15) Uani 1 1 d . . . . .
H27 H 1.155630 0.123209 0.374632 0.068 Uiso 1 1 calc R U . . .
C28 C 0.6754(4) 0.9232(3) 0.1843(3) 0.0362(11) Uani 1 1 d . . . . .
C29 C 0.8437(5) 0.5131(3) 0.6672(3) 0.0537(14) Uani 1 1 d . . . . .
C30 C 0.6777(4) 0.6472(3) 0.3250(3) 0.0349(11) Uani 1 1 d . . . . .
C31 C 0.4141(4) 1.0142(4) 0.2672(4) 0.0552(15) Uani 1 1 d . . . . .
H31 H 0.412612 1.065764 0.280006 0.066 Uiso 1 1 calc R U . . .
C32 C 0.7773(4) 0.2680(3) 0.2933(3) 0.0452(13) Uani 1 1 d . . . . .
H32 H 0.810571 0.215304 0.316324 0.054 Uiso 1 1 calc R U . . .
C33 C 0.7058(6) 0.5863(3) 0.7559(4) 0.0600(16) Uani 1 1 d . . . . .
C34 C 0.9223(4) 0.0705(3) 0.7945(3) 0.0406(12) Uani 1 1 d . . . . .
C35 C 0.9926(5) 0.2981(3) 0.9789(4) 0.0603(16) Uani 1 1 d . . . . .
H35 H 1.020308 0.324034 1.005787 0.072 Uiso 1 1 calc R U . . .
C36 C 0.9171(3) 0.1756(3) 0.6507(3) 0.0379(11) Uani 1 1 d . . . . .
H36 H 0.945552 0.134172 0.620508 0.046 Uiso 1 1 calc R U . . .
C37 C 0.6614(4) 0.2268(4) 1.0586(4) 0.0585(15) Uani 1 1 d . . . . .
H37 H 0.660367 0.249469 1.101642 0.070 Uiso 1 1 calc R U . . .
C38 C 0.8654(4) 0.2140(3) 0.7791(3) 0.0399(12) Uani 1 1 d . . . . .
C39 C 0.5392(5) 0.7156(4) 0.5725(3) 0.0630(17) Uani 1 1 d . . . . .
H39 H 0.472909 0.715124 0.611861 0.076 Uiso 1 1 calc R U . . .
C40 C 0.8331(4) 0.3706(3) 0.4889(3) 0.0364(11) Uani 1 1 d . . . . .
C41 C 0.8366(5) 0.7215(4) 0.3926(4) 0.0705(18) Uani 1 1 d . . . . .
H41A H 0.851203 0.671881 0.370671 0.106 Uiso 1 1 calc R U . . .
H41B H 0.886615 0.719676 0.419640 0.106 Uiso 1 1 calc R U . . .
H41C H 0.840101 0.773865 0.346405 0.106 Uiso 1 1 calc R U . . .
C42 C 0.6161(4) 0.8620(3) 0.1756(3) 0.0374(11) Uani 1 1 d . . . . .
C43 C 0.7331(4) 0.7200(3) 0.4553(3) 0.0475(13) Uani 1 1 d . . . . .
C44 C 0.7514(4) 0.1830(3) 0.9332(3) 0.0396(12) Uani 1 1 d . . . . .
C45 C 0.7020(4) 0.7611(3) -0.0002(3) 0.0442(12) Uani 1 1 d . . . . .
H45 H 0.722746 0.704750 -0.005465 0.053 Uiso 1 1 calc R U . . .
C46 C 0.6692(4) 0.3474(3) 0.2093(3) 0.0472(13) Uani 1 1 d . . . . .
H46 H 0.630052 0.348446 0.175345 0.057 Uiso 1 1 calc R U . . .
C47 C 0.6630(4) 0.1582(3) 0.9354(3) 0.0474(13) Uani 1 1 d . . . . .
H47 H 0.662982 0.134126 0.893641 0.057 Uiso 1 1 calc R U . . .
C48 C 0.7357(4) 0.5332(3) 0.4339(3) 0.0374(11) Uani 1 1 d . . . . .
C49 C 0.7510(4) 0.2182(3) 0.9951(3) 0.0433(12) Uani 1 1 d . . . . .
C50 C 0.6417(4) 0.8597(3) 0.0845(3) 0.0389(11) Uani 1 1 d . . . . .
C51 C 0.9600(4) -0.0791(3) 0.8523(3) 0.0478(13) Uani 1 1 d . . . . .
H51 H 0.981368 -0.134871 0.845645 0.057 Uiso 1 1 calc R U . . .
C52 C 0.6418(4) 0.7687(3) 0.2184(3) 0.0368(11) Uani 1 1 d . . . . .
C53 C 0.7011(4) 0.8307(3) -0.0707(3) 0.0481(13) Uani 1 1 d . . . . .
H53 H 0.721830 0.821357 -0.124554 0.058 Uiso 1 1 calc R U . . .
C54 C 0.4204(4) 0.8628(3) 0.2270(3) 0.0457(13) Uani 1 1 d . . . . .
H54 H 0.422523 0.811302 0.213938 0.055 Uiso 1 1 calc R U . . .
C55 C 1.0399(4) 0.1908(3) 0.4414(3) 0.0504(14) Uani 1 1 d . . . . .
H55 H 1.059563 0.169998 0.490610 0.060 Uiso 1 1 calc R U . . .
C56 C 0.8957(4) 0.0824(3) 0.8738(3) 0.0364(11) Uani 1 1 d . . . . .
C57 C 0.7033(5) 0.7677(3) 0.5125(4) 0.0584(16) Uani 1 1 d . . . . .
H57 H 0.749652 0.802976 0.510565 0.070 Uiso 1 1 calc R U . . .
C58 C 0.9532(4) 0.2479(3) 0.4428(3) 0.0382(11) Uani 1 1 d . . . . .
C59 C 0.6704(4) 0.9125(3) -0.0627(3) 0.0504(13) Uani 1 1 d . . . . .
H59 H 0.669757 0.958574 -0.111101 0.061 Uiso 1 1 calc R U . . .
C60 C 0.9274(4) 0.2777(3) 0.3681(3) 0.0399(12) Uani 1 1 d . . . . .
C61 C 0.9354(4) -0.0658(3) 0.9308(3) 0.0491(13) Uani 1 1 d . . . . .
H61 H 0.941286 -0.112795 0.977155 0.059 Uiso 1 1 calc R U . . .
C62 C 0.9153(4) 0.2198(3) 0.9023(3) 0.0422(12) Uani 1 1 d . . . . .
C63 C 0.8182(4) 0.9809(3) 0.1820(4) 0.0538(14) Uani 1 1 d . . . . .
H63 H 0.889244 0.979827 0.169544 0.065 Uiso 1 1 calc R U . . .
C64 C 0.6096(4) 0.9850(3) 0.2193(3) 0.0459(13) Uani 1 1 d . . . . .
C65 C 0.6402(5) 0.5368(4) 0.7554(4) 0.0629(17) Uani 1 1 d . . . . .
H65 H 0.570442 0.545933 0.785437 0.076 Uiso 1 1 calc R U . . .
C66 C 0.6611(4) 0.6701(3) 0.4597(3) 0.0364(11) Uani 1 1 d . . . . .
C67 C 0.6083(6) 0.7657(3) 0.5724(4) 0.0629(17) Uani 1 1 d . . . . .
C68 C 0.8573(4) 0.1757(3) 0.8713(3) 0.0377(11) Uani 1 1 d . . . . .
C69 C 0.8936(5) 0.2787(3) 1.0150(4) 0.0558(15) Uani 1 1 d . . . . .
H69 H 0.852865 0.291306 1.066077 0.067 Uiso 1 1 calc R U . . .
C70 C 0.5086(4) 0.8964(3) 0.2135(3) 0.0418(12) Uani 1 1 d . . . . .
C71 C 0.5745(4) 0.1688(4) 0.9988(4) 0.0592(15) Uani 1 1 d . . . . .
H71 H 0.513209 0.152269 1.000492 0.071 Uiso 1 1 calc R U . . .
C72 C 0.7517(4) 0.5096(3) 0.5120(3) 0.0380(11) Uani 1 1 d . . . . .
H72 H 0.731934 0.548241 0.545438 0.046 Uiso 1 1 calc R U . . .
C73 C 0.7535(5) 1.0416(4) 0.2171(4) 0.0631(17) Uani 1 1 d . . . . .
H73 H 0.780677 1.082240 0.228824 0.076 Uiso 1 1 calc R U . . .
C74 C 0.5059(4) 0.9689(3) 0.2358(3) 0.0422(12) Uani 1 1 d . . . . .
C75 C 0.8052(5) 0.5724(3) 0.7130(4) 0.0634(17) Uani 1 1 d . . . . .
H75 H 0.851569 0.605493 0.714389 0.076 Uiso 1 1 calc R U . . .
C76 C 0.7786(4) 0.9205(3) 0.1647(3) 0.0446(12) Uani 1 1 d . . . . .
H76 H 0.822396 0.878572 0.139783 0.054 Uiso 1 1 calc R U . . .
C77 C 1.0519(5) 0.2808(3) 0.9050(4) 0.0581(15) Uani 1 1 d . . . . .
H77 H 1.119925 0.295339 0.880763 0.070 Uiso 1 1 calc R U . . .
C78 C 0.7968(4) 0.4293(3) 0.5391(3) 0.0354(11) Uani 1 1 d . . . . .
C79 C 0.5962(5) 0.4200(4) 0.7137(4) 0.0706(18) Uani 1 1 d . . . . .
H79A H 0.621324 0.359654 0.728574 0.106 Uiso 1 1 calc R U . . .
H79B H 0.588619 0.436066 0.657824 0.106 Uiso 1 1 calc R U . . .
H79C H 0.530375 0.429344 0.754932 0.106 Uiso 1 1 calc R U . . .
C80 C 0.7723(4) 0.4631(3) 0.6690(3) 0.0412(12) Uani 1 1 d . . . . .
C81 C 0.5746(5) 0.2028(4) 1.0592(4) 0.0676(18) Uani 1 1 d . . . . .
H81 H 0.513139 0.209816 1.102353 0.081 Uiso 1 1 calc R U . . .
C82 C 0.7181(4) 0.2717(3) 0.2447(3) 0.0527(14) Uani 1 1 d . . . . .
H82 H 0.710743 0.220551 0.235305 0.063 Uiso 1 1 calc R U . . .
C83 C 0.9543(5) 0.4971(5) 0.6222(4) 0.084(2) Uani 1 1 d . . . . .
H83A H 0.971121 0.534593 0.564723 0.127 Uiso 1 1 calc R U . . .
H83B H 0.969541 0.437478 0.620880 0.127 Uiso 1 1 calc R U . . .
H83C H 0.994456 0.508836 0.651702 0.127 Uiso 1 1 calc R U . . .
C84 C 1.0130(4) 0.2418(3) 0.8653(3) 0.0467(13) Uani 1 1 d . . . . .
H84 H 1.053415 0.230697 0.813400 0.056 Uiso 1 1 calc R U . . .
C85 C 0.5780(7) 0.8159(5) 0.6367(5) 0.105(3) Uani 1 1 d . . . . .
H85A H 0.626797 0.800162 0.667668 0.157 Uiso 1 1 calc R U . . .
H85B H 0.510247 0.802958 0.675888 0.157 Uiso 1 1 calc R U . . .
H85C H 0.577291 0.877112 0.607845 0.157 Uiso 1 1 calc R U . . .
C86 C 0.6458(4) 0.7341(3) 0.2980(3) 0.0392(11) Uani 1 1 d . . . . .
H86 H 0.627122 0.768716 0.335373 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C30 1.406(6) . ?
N1 C48 1.397(6) . ?
N1 C66 1.457(5) . ?
C1 C16 1.356(6) . ?
C1 C26 1.488(6) . ?
C1 C52 1.411(6) . ?
B1 C8 1.535(7) . ?
B1 C10 1.538(6) . ?
B1 C18 1.505(7) . ?
N2 C12 1.430(6) . ?
N2 C20 1.387(5) . ?
N2 C60 1.437(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(7) . ?
C2 C27 1.389(7) . ?
B2 C22 1.531(7) . ?
B2 C40 1.478(7) . ?
B2 C58 1.554(7) . ?
N3 C14 1.395(6) . ?
N3 C78 1.404(5) . ?
N3 C80 1.449(5) . ?
C3 H3 0.9500 . ?
C3 C60 1.407(7) . ?
C4 C34 1.471(6) . ?
C4 C36 1.376(6) . ?
C4 C38 1.395(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C7 1.508(7) . ?
C6 H6 0.9500 . ?
C6 C10 1.415(6) . ?
C6 C46 1.397(6) . ?
C7 C39 1.372(7) . ?
C7 C66 1.378(7) . ?
C8 C16 1.420(6) . ?
C8 C30 1.429(6) . ?
C9 H9 0.9500 . ?
C9 C17 1.390(8) . ?
C9 C31 1.387(8) . ?
C10 C12 1.412(6) . ?
C11 H11 0.9500 . ?
C11 C34 1.393(6) . ?
C11 C51 1.386(7) . ?
C12 C32 1.408(6) . ?
C13 H13 0.9500 . ?
C13 C50 1.380(6) . ?
C13 C59 1.394(7) . ?
C14 C22 1.422(6) . ?
C14 C24 1.411(6) . ?
C15 C65 1.409(7) . ?
C15 C79 1.482(8) . ?
C15 C80 1.396(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C54 1.401(7) . ?
C18 C20 1.388(6) . ?
C18 C48 1.422(6) . ?
C19 H19 0.9500 . ?
C19 C64 1.400(7) . ?
C19 C73 1.361(8) . ?
C20 C40 1.433(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C33 1.511(7) . ?
C22 C36 1.430(6) . ?
C23 H23 0.9500 . ?
C23 C56 1.384(6) . ?
C23 C61 1.390(7) . ?
C24 H24 0.9500 . ?
C24 C38 1.377(6) . ?
C25 C49 1.464(7) . ?
C25 C62 1.384(7) . ?
C25 C69 1.396(7) . ?
C26 C45 1.390(6) . ?
C26 C50 1.385(6) . ?
C27 H27 0.9500 . ?
C27 C55 1.373(7) . ?
C28 C42 1.517(6) . ?
C28 C64 1.393(6) . ?
C28 C76 1.375(7) . ?
C29 C75 1.385(7) . ?
C29 C80 1.420(7) . ?
C29 C83 1.499(8) . ?
C30 C86 1.406(6) . ?
C31 H31 0.9500 . ?
C31 C74 1.394(7) . ?
C32 H32 0.9500 . ?
C32 C82 1.386(7) . ?
C33 C65 1.363(8) . ?
C33 C75 1.357(9) . ?
C34 C56 1.392(6) . ?
C35 H35 0.9500 . ?
C35 C69 1.375(8) . ?
C35 C77 1.369(8) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C49 1.385(7) . ?
C37 C81 1.364(8) . ?
C38 C68 1.523(6) . ?
C39 H39 0.9500 . ?
C39 C67 1.406(9) . ?
C40 C78 1.431(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C43 1.491(8) . ?
C42 C50 1.538(6) . ?
C42 C52 1.527(6) . ?
C42 C70 1.510(7) . ?
C43 C57 1.388(7) . ?
C43 C66 1.406(7) . ?
C44 C47 1.381(7) . ?
C44 C49 1.401(6) . ?
C44 C68 1.521(7) . ?
C45 H45 0.9500 . ?
C45 C53 1.405(7) . ?
C46 H46 0.9500 . ?
C46 C82 1.385(7) . ?
C47 H47 0.9500 . ?
C47 C71 1.380(7) . ?
C48 C72 1.403(6) . ?
C51 H51 0.9500 . ?
C51 C61 1.391(7) . ?
C52 C86 1.361(6) . ?
C53 H53 0.9500 . ?
C53 C59 1.382(7) . ?
C54 H54 0.9500 . ?
C54 C70 1.382(7) . ?
C55 H55 0.9500 . ?
C55 C58 1.397(7) . ?
C56 C68 1.533(6) . ?
C57 H57 0.9500 . ?
C57 C67 1.384(9) . ?
C58 C60 1.412(6) . ?
C59 H59 0.9500 . ?
C61 H61 0.9500 . ?
C62 C68 1.530(7) . ?
C62 C84 1.370(7) . ?
C63 H63 0.9500 . ?
C63 C73 1.372(8) . ?
C63 C76 1.402(7) . ?
C64 C74 1.456(7) . ?
C65 H65 0.9500 . ?
C67 C85 1.522(7) . ?
C69 H69 0.9500 . ?
C70 C74 1.377(6) . ?
C71 H71 0.9500 . ?
C71 C81 1.366(8) . ?
C72 H72 0.9500 . ?
C72 C78 1.377(6) . ?
C73 H73 0.9500 . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C77 C84 1.394(7) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 N1 C66 118.7(3) . . ?
C48 N1 C30 124.6(4) . . ?
C48 N1 C66 116.6(4) . . ?
C16 C1 C26 132.4(4) . . ?
C16 C1 C52 119.2(4) . . ?
C52 C1 C26 108.0(4) . . ?
C8 B1 C10 130.6(4) . . ?
C18 B1 C8 116.3(4) . . ?
C18 B1 C10 112.7(4) . . ?
C12 N2 C60 120.3(3) . . ?
C20 N2 C12 119.0(4) . . ?
C20 N2 C60 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C27 120.7(5) . . ?
C27 C2 H2 119.6 . . ?
C22 B2 C58 130.1(4) . . ?
C40 B2 C22 115.9(4) . . ?
C40 B2 C58 114.0(4) . . ?
C14 N3 C78 123.3(4) . . ?
C14 N3 C80 119.1(4) . . ?
C78 N3 C80 117.5(4) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C60 119.5(5) . . ?
C60 C3 H3 120.3 . . ?
C36 C4 C34 132.2(4) . . ?
C36 C4 C38 119.2(4) . . ?
C38 C4 C34 108.5(4) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C5 H5A 109.5 . . ?
C7 C5 H5B 109.5 . . ?
C7 C5 H5C 109.5 . . ?
C10 C6 H6 119.3 . . ?
C46 C6 H6 119.3 . . ?
C46 C6 C10 121.5(5) . . ?
C39 C7 C5 120.5(5) . . ?
C39 C7 C66 118.2(5) . . ?
C66 C7 C5 121.3(4) . . ?
C16 C8 B1 125.4(4) . . ?
C16 C8 C30 116.9(4) . . ?
C30 C8 B1 117.5(4) . . ?
C17 C9 H9 119.7 . . ?
C31 C9 H9 119.7 . . ?
C31 C9 C17 120.6(5) . . ?
C6 C10 B1 122.3(4) . . ?
C12 C10 B1 119.0(4) . . ?
C12 C10 C6 118.0(4) . . ?
C34 C11 H11 120.4 . . ?
C51 C11 H11 120.4 . . ?
C51 C11 C34 119.2(5) . . ?
C10 C12 N2 119.4(4) . . ?
C32 C12 N2 119.8(4) . . ?
C32 C12 C10 120.6(4) . . ?
C50 C13 H13 120.9 . . ?
C50 C13 C59 118.1(5) . . ?
C59 C13 H13 120.9 . . ?
N3 C14 C22 121.7(4) . . ?
N3 C14 C24 118.3(4) . . ?
C24 C14 C22 120.1(4) . . ?
C65 C15 C79 123.0(5) . . ?
C80 C15 C65 115.5(5) . . ?
C80 C15 C79 121.5(4) . . ?
C1 C16 C8 122.3(4) . . ?
C1 C16 H16 118.9 . . ?
C8 C16 H16 118.9 . . ?
C9 C17 H17 119.7 . . ?
C9 C17 C54 120.7(5) . . ?
C54 C17 H17 119.7 . . ?
C20 C18 B1 121.3(4) . . ?
C20 C18 C48 117.7(4) . . ?
C48 C18 B1 121.0(4) . . ?
C64 C19 H19 119.9 . . ?
C73 C19 H19 119.9 . . ?
C73 C19 C64 120.2(5) . . ?
N2 C20 C18 119.9(4) . . ?
N2 C20 C40 117.4(4) . . ?
C18 C20 C40 122.6(4) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C33 C21 H21A 109.5 . . ?
C33 C21 H21B 109.5 . . ?
C33 C21 H21C 109.5 . . ?
C14 C22 B2 117.5(4) . . ?
C14 C22 C36 117.5(4) . . ?
C36 C22 B2 124.9(4) . . ?
C56 C23 H23 120.9 . . ?
C56 C23 C61 118.3(5) . . ?
C61 C23 H23 120.9 . . ?
C14 C24 H24 120.1 . . ?
C38 C24 C14 119.7(4) . . ?
C38 C24 H24 120.1 . . ?
C62 C25 C49 109.3(4) . . ?
C62 C25 C69 119.6(5) . . ?
C69 C25 C49 131.1(5) . . ?
C45 C26 C1 130.5(4) . . ?
C50 C26 C1 108.7(4) . . ?
C50 C26 C45 120.7(4) . . ?
C2 C27 H27 120.5 . . ?
C55 C27 C2 119.0(5) . . ?
C55 C27 H27 120.5 . . ?
C64 C28 C42 110.4(4) . . ?
C76 C28 C42 127.8(4) . . ?
C76 C28 C64 121.7(4) . . ?
C75 C29 C80 115.9(5) . . ?
C75 C29 C83 123.6(5) . . ?
C80 C29 C83 120.4(5) . . ?
N1 C30 C8 120.8(4) . . ?
C86 C30 N1 118.9(4) . . ?
C86 C30 C8 120.2(4) . . ?
C9 C31 H31 120.9 . . ?
C9 C31 C74 118.2(5) . . ?
C74 C31 H31 120.9 . . ?
C12 C32 H32 120.5 . . ?
C82 C32 C12 119.0(5) . . ?
C82 C32 H32 120.5 . . ?
C65 C33 C21 122.1(7) . . ?
C75 C33 C21 120.7(6) . . ?
C75 C33 C65 117.3(5) . . ?
C11 C34 C4 131.2(5) . . ?
C56 C34 C4 108.7(4) . . ?
C56 C34 C11 120.1(5) . . ?
C69 C35 H35 119.4 . . ?
C77 C35 H35 119.4 . . ?
C77 C35 C69 121.1(5) . . ?
C4 C36 C22 121.7(4) . . ?
C4 C36 H36 119.2 . . ?
C22 C36 H36 119.2 . . ?
C49 C37 H37 120.1 . . ?
C81 C37 H37 120.1 . . ?
C81 C37 C49 119.7(5) . . ?
C4 C38 C68 111.0(4) . . ?
C24 C38 C4 121.7(4) . . ?
C24 C38 C68 127.3(4) . . ?
C7 C39 H39 119.2 . . ?
C7 C39 C67 121.6(6) . . ?
C67 C39 H39 119.2 . . ?
C20 C40 B2 122.4(4) . . ?
C78 C40 B2 121.5(4) . . ?
C78 C40 C20 116.1(4) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C41 H41A 109.5 . . ?
C43 C41 H41B 109.5 . . ?
C43 C41 H41C 109.5 . . ?
C28 C42 C50 113.3(4) . . ?
C28 C42 C52 113.3(4) . . ?
C52 C42 C50 101.3(3) . . ?
C70 C42 C28 101.0(4) . . ?
C70 C42 C50 114.2(4) . . ?
C70 C42 C52 114.3(4) . . ?
C57 C43 C41 121.5(5) . . ?
C57 C43 C66 116.7(5) . . ?
C66 C43 C41 121.8(4) . . ?
C47 C44 C49 120.1(5) . . ?
C47 C44 C68 128.7(4) . . ?
C49 C44 C68 111.2(4) . . ?
C26 C45 H45 121.1 . . ?
C26 C45 C53 117.8(4) . . ?
C53 C45 H45 121.1 . . ?
C6 C46 H46 120.7 . . ?
C82 C46 C6 118.6(5) . . ?
C82 C46 H46 120.7 . . ?
C44 C47 H47 120.3 . . ?
C71 C47 C44 119.3(5) . . ?
C71 C47 H47 120.3 . . ?
N1 C48 C18 118.4(4) . . ?
N1 C48 C72 119.7(4) . . ?
C72 C48 C18 121.9(4) . . ?
C37 C49 C25 133.0(4) . . ?
C37 C49 C44 119.3(5) . . ?
C44 C49 C25 107.8(4) . . ?
C13 C50 C26 121.6(4) . . ?
C13 C50 C42 127.2(4) . . ?
C26 C50 C42 111.1(4) . . ?
C11 C51 H51 120.0 . . ?
C11 C51 C61 120.1(5) . . ?
C61 C51 H51 120.0 . . ?
C1 C52 C42 110.6(4) . . ?
C86 C52 C1 121.3(4) . . ?
C86 C52 C42 128.0(4) . . ?
C45 C53 H53 119.5 . . ?
C59 C53 C45 120.9(5) . . ?
C59 C53 H53 119.5 . . ?
C17 C54 H54 121.0 . . ?
C70 C54 C17 118.1(5) . . ?
C70 C54 H54 121.0 . . ?
C27 C55 H55 118.4 . . ?
C27 C55 C58 123.3(5) . . ?
C58 C55 H55 118.4 . . ?
C23 C56 C34 121.1(4) . . ?
C23 C56 C68 128.1(4) . . ?
C34 C56 C68 110.7(4) . . ?
C43 C57 H57 118.8 . . ?
C67 C57 C43 122.4(5) . . ?
C67 C57 H57 118.8 . . ?
C55 C58 B2 125.1(4) . . ?
C55 C58 C60 116.4(4) . . ?
C60 C58 B2 118.0(4) . . ?
C13 C59 H59 119.6 . . ?
C53 C59 C13 120.8(5) . . ?
C53 C59 H59 119.6 . . ?
C3 C60 N2 118.7(4) . . ?
C3 C60 C58 121.1(4) . . ?
C58 C60 N2 120.1(4) . . ?
C23 C61 C51 121.2(5) . . ?
C23 C61 H61 119.4 . . ?
C51 C61 H61 119.4 . . ?
C25 C62 C68 110.7(4) . . ?
C84 C62 C25 121.1(5) . . ?
C84 C62 C68 128.2(5) . . ?
C73 C63 H63 120.2 . . ?
C73 C63 C76 119.5(5) . . ?
C76 C63 H63 120.2 . . ?
C19 C64 C74 133.1(5) . . ?
C28 C64 C19 118.1(5) . . ?
C28 C64 C74 108.7(4) . . ?
C15 C65 H65 117.9 . . ?
C33 C65 C15 124.2(6) . . ?
C33 C65 H65 117.9 . . ?
C7 C66 N1 118.5(4) . . ?
C7 C66 C43 123.0(4) . . ?
C43 C66 N1 118.4(4) . . ?
C39 C67 C85 120.1(6) . . ?
C57 C67 C39 118.1(5) . . ?
C57 C67 C85 121.7(6) . . ?
C38 C68 C56 101.1(3) . . ?
C38 C68 C62 114.2(4) . . ?
C44 C68 C38 115.3(4) . . ?
C44 C68 C56 111.3(4) . . ?
C44 C68 C62 100.7(4) . . ?
C62 C68 C56 114.8(4) . . ?
C25 C69 H69 120.5 . . ?
C35 C69 C25 119.0(5) . . ?
C35 C69 H69 120.5 . . ?
C54 C70 C42 127.4(4) . . ?
C74 C70 C42 111.5(4) . . ?
C74 C70 C54 121.1(5) . . ?
C47 C71 H71 119.8 . . ?
C81 C71 C47 120.3(5) . . ?
C81 C71 H71 119.8 . . ?
C48 C72 H72 120.7 . . ?
C78 C72 C48 118.6(4) . . ?
C78 C72 H72 120.7 . . ?
C19 C73 C63 121.5(5) . . ?
C19 C73 H73 119.2 . . ?
C63 C73 H73 119.2 . . ?
C31 C74 C64 130.6(4) . . ?
C70 C74 C31 121.1(5) . . ?
C70 C74 C64 108.4(4) . . ?
C29 C75 H75 117.7 . . ?
C33 C75 C29 124.6(5) . . ?
C33 C75 H75 117.7 . . ?
C28 C76 C63 118.9(5) . . ?
C28 C76 H76 120.6 . . ?
C63 C76 H76 120.6 . . ?
C35 C77 H77 119.9 . . ?
C35 C77 C84 120.3(6) . . ?
C84 C77 H77 119.9 . . ?
N3 C78 C40 118.0(4) . . ?
C72 C78 N3 119.3(4) . . ?
C72 C78 C40 122.8(4) . . ?
C15 C79 H79A 109.5 . . ?
C15 C79 H79B 109.5 . . ?
C15 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C15 C80 N3 118.9(4) . . ?
C15 C80 C29 122.6(4) . . ?
C29 C80 N3 118.4(4) . . ?
C37 C81 C71 121.2(5) . . ?
C37 C81 H81 119.4 . . ?
C71 C81 H81 119.4 . . ?
C32 C82 H82 118.9 . . ?
C46 C82 C32 122.3(4) . . ?
C46 C82 H82 118.9 . . ?
C29 C83 H83A 109.5 . . ?
C29 C83 H83B 109.5 . . ?
C29 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C62 C84 C77 118.9(5) . . ?
C62 C84 H84 120.6 . . ?
C77 C84 H84 120.6 . . ?
C67 C85 H85A 109.5 . . ?
C67 C85 H85B 109.5 . . ?
C67 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C30 C86 H86 120.0 . . ?
C52 C86 C30 119.9(4) . . ?
C52 C86 H86 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C30 C86 C52 173.4(4) . . . . ?
N1 C48 C72 C78 -179.1(4) . . . . ?
C1 C26 C45 C53 -176.7(5) . . . . ?
C1 C26 C50 C13 177.6(4) . . . . ?
C1 C26 C50 C42 -0.2(5) . . . . ?
C1 C52 C86 C30 0.0(7) . . . . ?
B1 C8 C16 C1 -177.0(5) . . . . ?
B1 C8 C30 N1 3.3(7) . . . . ?
B1 C8 C30 C86 179.9(4) . . . . ?
B1 C10 C12 N2 -5.7(7) . . . . ?
B1 C10 C12 C32 169.6(5) . . . . ?
B1 C18 C20 N2 2.1(7) . . . . ?
B1 C18 C20 C40 -176.7(4) . . . . ?
B1 C18 C48 N1 -3.9(7) . . . . ?
B1 C18 C48 C72 174.8(5) . . . . ?
N2 C12 C32 C82 175.8(5) . . . . ?
N2 C20 C40 B2 4.9(7) . . . . ?
N2 C20 C40 C78 -177.5(4) . . . . ?
C2 C3 C60 N2 177.2(5) . . . . ?
C2 C3 C60 C58 1.7(8) . . . . ?
C2 C27 C55 C58 1.5(9) . . . . ?
B2 C22 C36 C4 -176.1(4) . . . . ?
B2 C40 C78 N3 -8.3(7) . . . . ?
B2 C40 C78 C72 172.2(5) . . . . ?
B2 C58 C60 N2 -4.1(7) . . . . ?
B2 C58 C60 C3 171.4(5) . . . . ?
N3 C14 C22 B2 -1.1(7) . . . . ?
N3 C14 C22 C36 -176.5(4) . . . . ?
N3 C14 C24 C38 176.4(4) . . . . ?
C3 C2 C27 C55 -0.8(9) . . . . ?
C4 C34 C56 C23 178.8(4) . . . . ?
C4 C34 C56 C68 0.6(5) . . . . ?
C4 C38 C68 C44 -121.8(4) . . . . ?
C4 C38 C68 C56 -1.6(5) . . . . ?
C4 C38 C68 C62 122.3(5) . . . . ?
C5 C7 C39 C67 179.6(5) . . . . ?
C5 C7 C66 N1 -4.7(7) . . . . ?
C5 C7 C66 C43 179.2(5) . . . . ?
C6 C10 C12 N2 -176.3(4) . . . . ?
C6 C10 C12 C32 -1.0(7) . . . . ?
C6 C46 C82 C32 -1.2(8) . . . . ?
C7 C39 C67 C57 2.3(9) . . . . ?
C7 C39 C67 C85 -177.9(6) . . . . ?
C8 B1 C10 C6 -19.4(8) . . . . ?
C8 B1 C10 C12 170.5(5) . . . . ?
C8 B1 C18 C20 -167.0(4) . . . . ?
C8 B1 C18 C48 12.1(7) . . . . ?
C8 C30 C86 C52 -3.3(7) . . . . ?
C9 C17 C54 C70 0.1(8) . . . . ?
C9 C31 C74 C64 -177.8(5) . . . . ?
C9 C31 C74 C70 3.1(8) . . . . ?
C10 B1 C8 C16 -23.5(8) . . . . ?
C10 B1 C8 C30 160.9(5) . . . . ?
C10 B1 C18 C20 19.2(7) . . . . ?
C10 B1 C18 C48 -161.7(4) . . . . ?
C10 C6 C46 C82 0.8(8) . . . . ?
C10 C12 C32 C82 0.5(8) . . . . ?
C11 C34 C56 C23 2.1(7) . . . . ?
C11 C34 C56 C68 -176.1(4) . . . . ?
C11 C51 C61 C23 1.0(8) . . . . ?
C12 N2 C20 C18 -27.1(6) . . . . ?
C12 N2 C20 C40 151.7(4) . . . . ?
C12 N2 C60 C3 32.6(7) . . . . ?
C12 N2 C60 C58 -151.8(4) . . . . ?
C12 C32 C82 C46 0.6(8) . . . . ?
C14 N3 C78 C40 -5.5(7) . . . . ?
C14 N3 C78 C72 174.0(4) . . . . ?
C14 N3 C80 C15 -94.2(5) . . . . ?
C14 N3 C80 C29 88.8(6) . . . . ?
C14 C22 C36 C4 -1.2(7) . . . . ?
C14 C24 C38 C4 1.2(7) . . . . ?
C14 C24 C38 C68 -176.4(4) . . . . ?
C16 C1 C26 C45 1.1(9) . . . . ?
C16 C1 C26 C50 -175.9(5) . . . . ?
C16 C1 C52 C42 178.9(4) . . . . ?
C16 C1 C52 C86 2.6(7) . . . . ?
C16 C8 C30 N1 -172.7(4) . . . . ?
C16 C8 C30 C86 3.9(7) . . . . ?
C17 C9 C31 C74 -0.1(9) . . . . ?
C17 C54 C70 C42 -177.8(5) . . . . ?
C17 C54 C70 C74 2.9(7) . . . . ?
C18 B1 C8 C16 164.1(4) . . . . ?
C18 B1 C8 C30 -11.5(7) . . . . ?
C18 B1 C10 C6 153.3(5) . . . . ?
C18 B1 C10 C12 -16.9(7) . . . . ?
C18 C20 C40 B2 -176.3(5) . . . . ?
C18 C20 C40 C78 1.3(7) . . . . ?
C18 C48 C72 C78 2.3(7) . . . . ?
C19 C64 C74 C31 6.4(10) . . . . ?
C19 C64 C74 C70 -174.4(6) . . . . ?
C20 N2 C12 C10 28.9(6) . . . . ?
C20 N2 C12 C32 -146.5(5) . . . . ?
C20 N2 C60 C3 -148.6(5) . . . . ?
C20 N2 C60 C58 27.0(7) . . . . ?
C20 C18 C48 N1 175.3(4) . . . . ?
C20 C18 C48 C72 -6.1(7) . . . . ?
C20 C40 C78 N3 174.1(4) . . . . ?
C20 C40 C78 C72 -5.4(7) . . . . ?
C21 C33 C65 C15 -179.8(6) . . . . ?
C21 C33 C75 C29 -178.6(6) . . . . ?
C22 B2 C40 C20 -166.2(4) . . . . ?
C22 B2 C40 C78 16.3(7) . . . . ?
C22 B2 C58 C55 -21.8(8) . . . . ?
C22 B2 C58 C60 166.6(5) . . . . ?
C22 C14 C24 C38 -3.8(7) . . . . ?
C23 C56 C68 C38 -177.4(5) . . . . ?
C23 C56 C68 C44 -54.4(6) . . . . ?
C23 C56 C68 C62 59.1(7) . . . . ?
C24 C14 C22 B2 179.1(4) . . . . ?
C24 C14 C22 C36 3.7(7) . . . . ?
C24 C38 C68 C44 56.0(7) . . . . ?
C24 C38 C68 C56 176.2(5) . . . . ?
C24 C38 C68 C62 -59.9(6) . . . . ?
C25 C62 C68 C38 129.8(4) . . . . ?
C25 C62 C68 C44 5.6(5) . . . . ?
C25 C62 C68 C56 -114.0(5) . . . . ?
C25 C62 C84 C77 3.8(7) . . . . ?
C26 C1 C16 C8 170.5(5) . . . . ?
C26 C1 C52 C42 4.8(5) . . . . ?
C26 C1 C52 C86 -171.5(4) . . . . ?
C26 C45 C53 C59 -0.3(8) . . . . ?
C27 C2 C3 C60 -0.7(9) . . . . ?
C27 C55 C58 B2 -172.3(5) . . . . ?
C27 C55 C58 C60 -0.5(8) . . . . ?
C28 C42 C50 C13 -53.0(7) . . . . ?
C28 C42 C50 C26 124.6(4) . . . . ?
C28 C42 C52 C1 -126.4(4) . . . . ?
C28 C42 C52 C86 49.6(7) . . . . ?
C28 C42 C70 C54 -176.1(5) . . . . ?
C28 C42 C70 C74 3.3(5) . . . . ?
C28 C64 C74 C31 -177.3(5) . . . . ?
C28 C64 C74 C70 1.9(6) . . . . ?
C30 N1 C48 C18 -5.6(7) . . . . ?
C30 N1 C48 C72 175.8(4) . . . . ?
C30 N1 C66 C7 93.1(5) . . . . ?
C30 N1 C66 C43 -90.6(5) . . . . ?
C30 C8 C16 C1 -1.4(7) . . . . ?
C31 C9 C17 C54 -1.5(9) . . . . ?
C34 C4 C36 C22 175.2(5) . . . . ?
C34 C4 C38 C24 -175.9(4) . . . . ?
C34 C4 C38 C68 2.1(5) . . . . ?
C34 C11 C51 C61 0.3(8) . . . . ?
C34 C56 C68 C38 0.6(5) . . . . ?
C34 C56 C68 C44 123.5(4) . . . . ?
C34 C56 C68 C62 -122.9(4) . . . . ?
C35 C77 C84 C62 -1.3(8) . . . . ?
C36 C4 C34 C11 -2.3(9) . . . . ?
C36 C4 C34 C56 -178.5(5) . . . . ?
C36 C4 C38 C24 1.4(7) . . . . ?
C36 C4 C38 C68 179.4(4) . . . . ?
C38 C4 C34 C11 174.5(5) . . . . ?
C38 C4 C34 C56 -1.7(5) . . . . ?
C38 C4 C36 C22 -1.4(7) . . . . ?
C39 C7 C66 N1 176.0(4) . . . . ?
C39 C7 C66 C43 0.0(7) . . . . ?
C40 B2 C22 C14 -11.4(6) . . . . ?
C40 B2 C22 C36 163.6(4) . . . . ?
C40 B2 C58 C55 156.0(5) . . . . ?
C40 B2 C58 C60 -15.7(6) . . . . ?
C41 C43 C57 C67 -178.5(5) . . . . ?
C41 C43 C66 N1 3.6(7) . . . . ?
C41 C43 C66 C7 179.7(5) . . . . ?
C42 C28 C64 C19 177.2(5) . . . . ?
C42 C28 C64 C74 0.2(5) . . . . ?
C42 C28 C76 C63 -176.4(5) . . . . ?
C42 C52 C86 C30 -175.7(5) . . . . ?
C42 C70 C74 C31 176.0(5) . . . . ?
C42 C70 C74 C64 -3.3(6) . . . . ?
C43 C57 C67 C39 -2.3(8) . . . . ?
C43 C57 C67 C85 177.9(5) . . . . ?
C44 C47 C71 C81 -0.5(8) . . . . ?
C45 C26 C50 C13 0.2(7) . . . . ?
C45 C26 C50 C42 -177.5(4) . . . . ?
C45 C53 C59 C13 0.5(8) . . . . ?
C46 C6 C10 B1 -169.9(5) . . . . ?
C46 C6 C10 C12 0.3(7) . . . . ?
C47 C44 C49 C25 -178.6(4) . . . . ?
C47 C44 C49 C37 0.7(7) . . . . ?
C47 C44 C68 C38 53.2(7) . . . . ?
C47 C44 C68 C56 -61.2(6) . . . . ?
C47 C44 C68 C62 176.6(5) . . . . ?
C47 C71 C81 C37 -0.2(10) . . . . ?
C48 N1 C30 C8 5.8(7) . . . . ?
C48 N1 C30 C86 -170.9(4) . . . . ?
C48 N1 C66 C7 -88.9(5) . . . . ?
C48 N1 C66 C43 87.4(5) . . . . ?
C48 C18 C20 N2 -177.1(4) . . . . ?
C48 C18 C20 C40 4.1(7) . . . . ?
C48 C72 C78 N3 -175.9(4) . . . . ?
C48 C72 C78 C40 3.6(7) . . . . ?
C49 C25 C62 C68 -4.3(5) . . . . ?
C49 C25 C62 C84 173.4(4) . . . . ?
C49 C25 C69 C35 -174.9(5) . . . . ?
C49 C37 C81 C71 1.1(10) . . . . ?
C49 C44 C47 C71 0.3(7) . . . . ?
C49 C44 C68 C38 -128.5(4) . . . . ?
C49 C44 C68 C56 117.0(4) . . . . ?
C49 C44 C68 C62 -5.2(5) . . . . ?
C50 C13 C59 C53 -0.3(8) . . . . ?
C50 C26 C45 C53 0.0(7) . . . . ?
C50 C42 C52 C1 -4.7(5) . . . . ?
C50 C42 C52 C86 171.3(5) . . . . ?
C50 C42 C70 C54 62.0(6) . . . . ?
C50 C42 C70 C74 -118.6(4) . . . . ?
C51 C11 C34 C4 -177.6(5) . . . . ?
C51 C11 C34 C56 -1.8(7) . . . . ?
C52 C1 C16 C8 -1.9(7) . . . . ?
C52 C1 C26 C45 174.1(5) . . . . ?
C52 C1 C26 C50 -2.9(5) . . . . ?
C52 C42 C50 C13 -174.7(5) . . . . ?
C52 C42 C50 C26 2.9(5) . . . . ?
C52 C42 C70 C54 -54.1(6) . . . . ?
C52 C42 C70 C74 125.3(4) . . . . ?
C54 C70 C74 C31 -4.6(8) . . . . ?
C54 C70 C74 C64 176.1(4) . . . . ?
C55 C58 C60 N2 -176.5(4) . . . . ?
C55 C58 C60 C3 -1.0(7) . . . . ?
C56 C23 C61 C51 -0.8(8) . . . . ?
C57 C43 C66 N1 -176.1(4) . . . . ?
C57 C43 C66 C7 0.0(7) . . . . ?
C58 B2 C22 C14 166.3(5) . . . . ?
C58 B2 C22 C36 -18.7(8) . . . . ?
C58 B2 C40 C20 15.7(7) . . . . ?
C58 B2 C40 C78 -161.7(4) . . . . ?
C59 C13 C50 C26 -0.1(7) . . . . ?
C59 C13 C50 C42 177.3(5) . . . . ?
C60 N2 C12 C10 -152.3(4) . . . . ?
C60 N2 C12 C32 32.3(7) . . . . ?
C60 N2 C20 C18 154.1(5) . . . . ?
C60 N2 C20 C40 -27.1(6) . . . . ?
C61 C23 C56 C34 -0.8(7) . . . . ?
C61 C23 C56 C68 177.0(5) . . . . ?
C62 C25 C49 C37 -178.3(6) . . . . ?
C62 C25 C49 C44 0.8(6) . . . . ?
C62 C25 C69 C35 2.0(8) . . . . ?
C64 C19 C73 C63 0.5(10) . . . . ?
C64 C28 C42 C50 120.5(4) . . . . ?
C64 C28 C42 C52 -124.8(4) . . . . ?
C64 C28 C42 C70 -2.0(5) . . . . ?
C64 C28 C76 C63 1.2(7) . . . . ?
C65 C15 C80 N3 -176.0(4) . . . . ?
C65 C15 C80 C29 0.9(7) . . . . ?
C65 C33 C75 C29 1.8(9) . . . . ?
C66 N1 C30 C8 -176.3(4) . . . . ?
C66 N1 C30 C86 7.0(6) . . . . ?
C66 N1 C48 C18 176.5(4) . . . . ?
C66 N1 C48 C72 -2.1(6) . . . . ?
C66 C7 C39 C67 -1.1(8) . . . . ?
C66 C43 C57 C67 1.2(8) . . . . ?
C68 C44 C47 C71 178.4(5) . . . . ?
C68 C44 C49 C25 3.0(5) . . . . ?
C68 C44 C49 C37 -177.8(5) . . . . ?
C68 C62 C84 C77 -179.0(5) . . . . ?
C69 C25 C49 C37 -1.1(10) . . . . ?
C69 C25 C49 C44 177.9(5) . . . . ?
C69 C25 C62 C68 178.2(4) . . . . ?
C69 C25 C62 C84 -4.1(7) . . . . ?
C69 C35 C77 C84 -0.8(9) . . . . ?
C70 C42 C50 C13 61.9(6) . . . . ?
C70 C42 C50 C26 -120.5(4) . . . . ?
C70 C42 C52 C1 118.6(4) . . . . ?
C70 C42 C52 C86 -65.4(6) . . . . ?
C73 C19 C64 C28 -0.1(9) . . . . ?
C73 C19 C64 C74 176.0(6) . . . . ?
C73 C63 C76 C28 -0.7(8) . . . . ?
C75 C29 C80 N3 177.4(5) . . . . ?
C75 C29 C80 C15 0.5(8) . . . . ?
C75 C33 C65 C15 -0.2(9) . . . . ?
C76 C28 C42 C50 -61.6(6) . . . . ?
C76 C28 C42 C52 53.1(6) . . . . ?
C76 C28 C42 C70 175.9(5) . . . . ?
C76 C28 C64 C19 -0.8(8) . . . . ?
C76 C28 C64 C74 -177.8(4) . . . . ?
C76 C63 C73 C19 -0.1(9) . . . . ?
C77 C35 C69 C25 0.4(8) . . . . ?
C78 N3 C14 C22 10.3(7) . . . . ?
C78 N3 C14 C24 -169.9(4) . . . . ?
C78 N3 C80 C15 81.8(5) . . . . ?
C78 N3 C80 C29 -95.2(5) . . . . ?
C79 C15 C65 C33 -179.9(6) . . . . ?
C79 C15 C80 N3 2.9(7) . . . . ?
C79 C15 C80 C29 179.7(5) . . . . ?
C80 N3 C14 C22 -174.0(4) . . . . ?
C80 N3 C14 C24 5.8(6) . . . . ?
C80 N3 C78 C40 178.7(4) . . . . ?
C80 N3 C78 C72 -1.8(6) . . . . ?
C80 C15 C65 C33 -1.0(8) . . . . ?
C80 C29 C75 C33 -1.9(9) . . . . ?
C81 C37 C49 C25 177.6(6) . . . . ?
C81 C37 C49 C44 -1.3(8) . . . . ?
C83 C29 C75 C33 -178.3(6) . . . . ?
C83 C29 C80 N3 -6.2(8) . . . . ?
C83 C29 C80 C15 177.0(5) . . . . ?
C84 C62 C68 C38 -47.6(7) . . . . ?
C84 C62 C68 C44 -171.8(5) . . . . ?
C84 C62 C68 C56 68.5(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.617 0.000 0.500 429.5 148.6 ?
2 -0.384 0.500 0.000 465.7 156.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
