# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_cu_260131d_cxs_yzy_gch_meoh
_database_code_depnum_ccdc_archive 'CCDC 2528545'
loop_
_audit_author_name
_audit_author_address
'Zeyuan Ye'
;Wuhan University
China
;
_audit_update_record             
;
2026-02-04 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2026-01-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        DBPXZ-CN
_chemical_formula_moiety         'C74 H50 B2 N6 O2'
_chemical_formula_sum            'C74 H50 B2 N6 O2'
_chemical_formula_weight         1076.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.7168(8)
_cell_length_b                   13.4458(8)
_cell_length_c                   19.0183(11)
_cell_angle_alpha                76.255(4)
_cell_angle_beta                 74.047(4)
_cell_angle_gamma                64.632(3)
_cell_volume                     2798.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5644
_cell_measurement_temperature    101.0
_cell_measurement_theta_max      51.975
_cell_measurement_theta_min      2.439
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1337 before and 0.0830 after correction.
The Ratio of minimum to maximum transmission is 0.8703.
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    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51888
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.270
_diffrn_reflns_theta_min         2.440
_diffrn_ambient_temperature      101.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker Apex-III CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6342
_reflns_number_total             10314
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0040(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         10314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_gt           0.1155
_refine_ls_restrained_S_all      1.054
_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)+(0.1237P)²+6.4168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2726
_refine_ls_wR_factor_ref         0.3240
_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), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C28(H28), C30(H30), C36(H36),
  C39(H39), C43(H43), C45(H45), C52(H52), C55(H55), C56(H56), C58(H58),
 C59(H59), C61(H61), C66(H66), C67(H67), C68(H68), C70(H70), C71(H71), C72(H72),
  C73(H73)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_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 0.8513(3) 0.8784(3) 0.7757(2) 0.0673(10) Uani 1 1 d . . . . .
O2 O 1.0758(3) -0.0954(3) 0.8967(2) 0.0672(10) Uani 1 1 d . . . . .
N1 N 0.7038(4) 0.8428(4) 0.7091(2) 0.0598(11) Uani 1 1 d . . . . .
N2 N 0.1096(7) 1.4286(6) 0.4345(4) 0.118(2) Uani 1 1 d . . . . .
N3 N 0.4457(4) 0.6642(3) 0.7030(2) 0.0554(10) Uani 1 1 d . . . . .
N4 N 0.4951(4) 0.2868(3) 0.8016(2) 0.0554(10) Uani 1 1 d . . . . .
N5 N 0.8311(4) 0.0134(4) 0.9067(2) 0.0575(11) Uani 1 1 d . . . . .
N6 N 0.3626(4) -0.4298(4) 0.9603(3) 0.0720(14) Uani 1 1 d . . . . .
C1 C 0.3535(5) 1.0536(5) 0.5938(3) 0.0627(14) Uani 1 1 d . . . . .
C2 C 0.4280(5) 0.9510(4) 0.6348(3) 0.0566(12) Uani 1 1 d . . . . .
C3 C 0.4020(5) 0.8568(4) 0.6503(3) 0.0582(13) Uani 1 1 d . . . . .
H3 H 0.3349 0.8596 0.6358 0.070 Uiso 1 1 calc R U . . .
C4 C 0.4734(5) 0.7579(4) 0.6871(3) 0.0562(13) Uani 1 1 d . . . . .
C5 C 0.5737(4) 0.7526(4) 0.7090(3) 0.0554(12) Uani 1 1 d . . . . .
C6 C 0.6010(5) 0.8483(4) 0.6900(3) 0.0572(13) Uani 1 1 d . . . . .
C7 C 0.5280(5) 0.9473(4) 0.6546(3) 0.0599(13) Uani 1 1 d . . . . .
H7 H 0.5460 1.0116 0.6439 0.072 Uiso 1 1 calc R U . . .
C8 C 0.2313(5) 1.0896(5) 0.6065(3) 0.0665(15) Uani 1 1 d . . . . .
H8 H 0.1930 1.0475 0.6430 0.080 Uiso 1 1 calc R U . . .
C9 C 0.1637(6) 1.1856(5) 0.5669(3) 0.0712(16) Uani 1 1 d . . . . .
H9 H 0.0797 1.2102 0.5769 0.085 Uiso 1 1 calc R U . . .
C10 C 0.2202(6) 1.2460(5) 0.5122(3) 0.0705(16) Uani 1 1 d . . . . .
C11 C 0.3418(6) 1.2096(5) 0.4973(3) 0.0710(16) Uani 1 1 d . . . . .
H11 H 0.3802 1.2491 0.4585 0.085 Uiso 1 1 calc R U . . .
C12 C 0.4088(5) 1.1147(5) 0.5389(3) 0.0653(14) Uani 1 1 d . . . . .
H12 H 0.4926 1.0915 0.5298 0.078 Uiso 1 1 calc R U . . .
C13 C 0.1564(7) 1.3462(7) 0.4698(4) 0.092(2) Uani 1 1 d . . . . .
C14 C 0.7653(5) 0.9128(5) 0.6696(3) 0.0626(14) Uani 1 1 d . . . . .
C15 C 0.7635(5) 0.9605(5) 0.5953(3) 0.0684(15) Uani 1 1 d . . . . .
H15 H 0.7211 0.9451 0.5681 0.082 Uiso 1 1 calc R U . . .
C16 C 0.8233(5) 1.0294(5) 0.5621(4) 0.0726(16) Uani 1 1 d . . . . .
H16 H 0.8208 1.0623 0.5122 0.087 Uiso 1 1 calc R U . . .
C17 C 0.8869(6) 1.0512(6) 0.6006(4) 0.0837(19) Uani 1 1 d . . . . .
H17 H 0.9255 1.1008 0.5775 0.100 Uiso 1 1 calc R U . . .
C18 C 0.8946(5) 1.0018(5) 0.6717(4) 0.0750(17) Uani 1 1 d . . . . .
H18 H 0.9404 1.0152 0.6976 0.090 Uiso 1 1 calc R U . . .
C19 C 0.8346(5) 0.9315(5) 0.7059(3) 0.0672(15) Uani 1 1 d . . . . .
C20 C 0.7550(5) 0.7613(5) 0.7662(3) 0.0588(13) Uani 1 1 d . . . . .
C21 C 0.7298(5) 0.6651(4) 0.7930(3) 0.0588(13) Uani 1 1 d . . . . .
C22 C 0.7773(5) 0.5960(5) 0.8538(3) 0.0629(14) Uani 1 1 d . . . . .
H22 H 0.7597 0.5319 0.8740 0.075 Uiso 1 1 calc R U . . .
C23 C 0.8491(5) 0.6183(5) 0.8854(3) 0.0676(15) Uani 1 1 d . . . . .
H23 H 0.8793 0.5704 0.9270 0.081 Uiso 1 1 calc R U . . .
C24 C 0.8768(5) 0.7106(5) 0.8563(3) 0.0647(14) Uani 1 1 d . . . . .
H24 H 0.9290 0.7243 0.8764 0.078 Uiso 1 1 calc R U . . .
C25 C 0.8286(5) 0.7825(5) 0.7979(3) 0.0599(13) Uani 1 1 d . . . . .
C26 C 0.3496(5) 0.6717(4) 0.6724(3) 0.0566(13) Uani 1 1 d . . . . .
C27 C 0.2348(5) 0.7043(5) 0.7150(3) 0.0646(14) Uani 1 1 d . . . . .
C28 C 0.1435(5) 0.7174(5) 0.6826(4) 0.0696(15) Uani 1 1 d . . . . .
H28 H 0.0649 0.7398 0.7109 0.084 Uiso 1 1 calc R U . . .
C29 C 0.1622(5) 0.6992(5) 0.6109(4) 0.0695(16) Uani 1 1 d . . . . .
C30 C 0.2781(6) 0.6628(5) 0.5717(3) 0.0704(16) Uani 1 1 d . . . . .
H30 H 0.2929 0.6484 0.5226 0.085 Uiso 1 1 calc R U . . .
C31 C 0.3742(5) 0.6462(5) 0.6017(3) 0.0660(15) Uani 1 1 d . . . . .
C32 C 0.4988(6) 0.6008(7) 0.5587(4) 0.090(2) Uani 1 1 d . . . . .
H32A H 0.5527 0.6078 0.5836 0.136 Uiso 1 1 calc R U . . .
H32B H 0.5032 0.6425 0.5089 0.136 Uiso 1 1 calc R U . . .
H32C H 0.5219 0.5222 0.5554 0.136 Uiso 1 1 calc R U . . .
C33 C 0.0608(6) 0.7218(6) 0.5754(4) 0.087(2) Uani 1 1 d . . . . .
H33A H 0.0191 0.8022 0.5632 0.131 Uiso 1 1 calc R U . . .
H33B H 0.0056 0.6907 0.6096 0.131 Uiso 1 1 calc R U . . .
H33C H 0.0915 0.6872 0.5301 0.131 Uiso 1 1 calc R U . . .
C34 C 0.2106(6) 0.7258(6) 0.7920(4) 0.0843(19) Uani 1 1 d . . . . .
H34A H 0.2298 0.7889 0.7921 0.126 Uiso 1 1 calc R U . . .
H34B H 0.2594 0.6597 0.8210 0.126 Uiso 1 1 calc R U . . .
H34C H 0.1264 0.7428 0.8138 0.126 Uiso 1 1 calc R U . . .
C35 C 0.5114(4) 0.5630(4) 0.7397(3) 0.0533(12) Uani 1 1 d . . . . .
C36 C 0.4745(5) 0.4755(4) 0.7516(3) 0.0550(12) Uani 1 1 d . . . . .
H36 H 0.4045 0.4873 0.7363 0.066 Uiso 1 1 calc R U . . .
C37 C 0.5393(5) 0.3707(4) 0.7858(3) 0.0540(12) Uani 1 1 d . . . . .
C38 C 0.6502(5) 0.3493(5) 0.8033(3) 0.0585(13) Uani 1 1 d . . . . .
C39 C 0.6796(5) 0.4406(5) 0.7939(3) 0.0613(14) Uani 1 1 d . . . . .
H39 H 0.7509 0.4281 0.8080 0.074 Uiso 1 1 calc R U . . .
C40 C 0.6128(4) 0.5502(4) 0.7654(3) 0.0554(13) Uani 1 1 d . . . . .
C41 C 0.3877(5) 0.3152(4) 0.7753(3) 0.0543(12) Uani 1 1 d . . . . .
C42 C 0.4003(5) 0.2921(4) 0.7043(3) 0.0572(13) Uani 1 1 d . . . . .
C43 C 0.2988(5) 0.3296(4) 0.6760(3) 0.0620(14) Uani 1 1 d . . . . .
H43 H 0.3051 0.3131 0.6288 0.074 Uiso 1 1 calc R U . . .
C44 C 0.1887(5) 0.3903(5) 0.7142(3) 0.0642(15) Uani 1 1 d . . . . .
C45 C 0.1783(5) 0.4115(5) 0.7840(3) 0.0632(14) Uani 1 1 d . . . . .
H45 H 0.1024 0.4528 0.8106 0.076 Uiso 1 1 calc R U . . .
C46 C 0.2788(5) 0.3728(4) 0.8163(3) 0.0579(13) Uani 1 1 d . . . . .
C47 C 0.2665(5) 0.3982(5) 0.8921(3) 0.0679(15) Uani 1 1 d . . . . .
H47A H 0.2938 0.3285 0.9254 0.102 Uiso 1 1 calc R U . . .
H47B H 0.1830 0.4422 0.9112 0.102 Uiso 1 1 calc R U . . .
H47C H 0.3146 0.4405 0.8887 0.102 Uiso 1 1 calc R U . . .
C48 C 0.0791(6) 0.4368(6) 0.6797(4) 0.0824(19) Uani 1 1 d . . . . .
H48A H 0.0640 0.3753 0.6713 0.124 Uiso 1 1 calc R U . . .
H48B H 0.0924 0.4829 0.6326 0.124 Uiso 1 1 calc R U . . .
H48C H 0.0104 0.4820 0.7132 0.124 Uiso 1 1 calc R U . . .
C49 C 0.5222(5) 0.2360(5) 0.6596(3) 0.0682(15) Uani 1 1 d . . . . .
H49A H 0.5148 0.2226 0.6131 0.102 Uiso 1 1 calc R U . . .
H49B H 0.5645 0.1650 0.6876 0.102 Uiso 1 1 calc R U . . .
H49C H 0.5665 0.2839 0.6491 0.102 Uiso 1 1 calc R U . . .
C50 C 0.6633(4) 0.1506(4) 0.8541(3) 0.0547(12) Uani 1 1 d . . . . .
C51 C 0.5516(4) 0.1794(4) 0.8368(3) 0.0526(12) Uani 1 1 d . . . . .
C52 C 0.4986(5) 0.1025(4) 0.8544(3) 0.0558(13) Uani 1 1 d . . . . .
H52 H 0.4235 0.1228 0.8426 0.067 Uiso 1 1 calc R U . . .
C53 C 0.5560(4) -0.0045(4) 0.8893(3) 0.0531(12) Uani 1 1 d . . . . .
C54 C 0.5077(4) -0.0915(4) 0.9062(3) 0.0543(12) Uani 1 1 d . . . . .
C55 C 0.5325(5) -0.1759(5) 0.9667(3) 0.0613(14) Uani 1 1 d . . . . .
H55 H 0.5768 -0.1736 0.9988 0.074 Uiso 1 1 calc R U . . .
C56 C 0.4946(5) -0.2616(5) 0.9806(3) 0.0588(13) Uani 1 1 d . . . . .
H56 H 0.5139 -0.3186 1.0211 0.071 Uiso 1 1 calc R U . . .
C57 C 0.4274(5) -0.2635(4) 0.9346(3) 0.0572(13) Uani 1 1 d . . . . .
C58 C 0.3988(5) -0.1802(4) 0.8758(3) 0.0579(13) Uani 1 1 d . . . . .
H58 H 0.3513 -0.1810 0.8452 0.069 Uiso 1 1 calc R U . . .
C59 C 0.4392(5) -0.0966(5) 0.8618(3) 0.0584(13) Uani 1 1 d . . . . .
H59 H 0.4202 -0.0405 0.8209 0.070 Uiso 1 1 calc R U . . .
C60 C 0.3918(5) -0.3572(5) 0.9485(3) 0.0646(14) Uani 1 1 d . . . . .
C61 C 0.6649(4) -0.0323(4) 0.9091(3) 0.0559(12) Uani 1 1 d . . . . .
H61 H 0.7025 -0.1036 0.9350 0.067 Uiso 1 1 calc R U . . .
C62 C 0.7176(4) 0.0446(4) 0.8908(3) 0.0544(12) Uani 1 1 d . . . . .
C63 C 0.8606(5) 0.1774(5) 0.8268(3) 0.0595(13) Uani 1 1 d . . . . .
C64 C 0.9049(4) 0.0696(4) 0.8654(3) 0.0563(13) Uani 1 1 d . . . . .
C65 C 1.0275(5) 0.0123(5) 0.8611(3) 0.0617(14) Uani 1 1 d . . . . .
C66 C 1.1067(5) 0.0573(5) 0.8175(3) 0.0632(14) Uani 1 1 d . . . . .
H66 H 1.1896 0.0171 0.8150 0.076 Uiso 1 1 calc R U . . .
C67 C 1.0644(5) 0.1620(5) 0.7770(3) 0.0690(15) Uani 1 1 d . . . . .
H67 H 1.1184 0.1934 0.7461 0.083 Uiso 1 1 calc R U . . .
C68 C 0.9435(5) 0.2205(5) 0.7819(3) 0.0635(14) Uani 1 1 d . . . . .
H68 H 0.9157 0.2921 0.7539 0.076 Uiso 1 1 calc R U . . .
C69 C 0.8778(4) -0.0746(4) 0.9620(3) 0.0539(12) Uani 1 1 d . . . . .
C70 C 0.8068(5) -0.1061(4) 1.0253(3) 0.0576(13) Uani 1 1 d . . . . .
H70 H 0.7234 -0.0652 1.0342 0.069 Uiso 1 1 calc R U . . .
C71 C 0.8572(5) -0.1970(5) 1.0756(3) 0.0656(15) Uani 1 1 d . . . . .
H71 H 0.8079 -0.2190 1.1182 0.079 Uiso 1 1 calc R U . . .
C72 C 0.9799(5) -0.2562(5) 1.0638(3) 0.0704(16) Uani 1 1 d . . . . .
H72 H 1.0139 -0.3213 1.0964 0.084 Uiso 1 1 calc R U . . .
C73 C 1.0513(5) -0.2193(5) 1.0044(3) 0.0678(15) Uani 1 1 d . . . . .
H73 H 1.1353 -0.2556 0.9978 0.081 Uiso 1 1 calc R U . . .
C74 C 0.9996(5) -0.1286(5) 0.9543(3) 0.0611(13) Uani 1 1 d . . . . .
B1 B 0.6442(5) 0.6501(5) 0.7554(4) 0.0579(15) Uani 1 1 d . . . . .
B2 B 0.7256(6) 0.2303(5) 0.8292(3) 0.0572(15) 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 C19 1.376(7) . ?
O1 C25 1.385(6) . ?
O2 C65 1.390(6) . ?
O2 C74 1.376(6) . ?
N1 C6 1.418(6) . ?
N1 C14 1.427(6) . ?
N1 C20 1.420(7) . ?
N2 C13 1.155(8) . ?
N3 C4 1.394(6) . ?
N3 C26 1.449(6) . ?
N3 C35 1.389(6) . ?
N4 C37 1.402(6) . ?
N4 C41 1.448(6) . ?
N4 C51 1.403(6) . ?
N5 C62 1.419(6) . ?
N5 C64 1.411(6) . ?
N5 C69 1.418(6) . ?
N6 C60 1.142(7) . ?
C1 C2 1.477(8) . ?
C1 C8 1.383(8) . ?
C1 C12 1.395(7) . ?
C2 C3 1.389(7) . ?
C2 C7 1.400(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(7) . ?
C4 C5 1.416(7) . ?
C5 C6 1.414(7) . ?
C5 B1 1.510(8) . ?
C6 C7 1.396(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.384(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(8) . ?
C10 C11 1.374(8) . ?
C10 C13 1.424(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(8) . ?
C12 H12 0.9500 . ?
C14 C15 1.409(8) . ?
C14 C19 1.385(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(7) . ?
C20 C21 1.409(7) . ?
C20 C25 1.393(7) . ?
C21 C22 1.401(7) . ?
C21 B1 1.556(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(8) . ?
C26 C27 1.396(8) . ?
C26 C31 1.386(8) . ?
C27 C28 1.389(7) . ?
C27 C34 1.482(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(9) . ?
C29 C30 1.385(8) . ?
C29 C33 1.503(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(8) . ?
C31 C32 1.499(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.394(7) . ?
C35 C40 1.430(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.397(7) . ?
C37 C38 1.431(7) . ?
C38 C39 1.389(7) . ?
C38 B2 1.514(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.410(7) . ?
C40 B1 1.516(8) . ?
C41 C42 1.409(7) . ?
C41 C46 1.379(7) . ?
C42 C43 1.380(7) . ?
C42 C49 1.508(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(8) . ?
C44 C45 1.383(8) . ?
C44 C48 1.525(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.410(7) . ?
C46 C47 1.511(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.414(7) . ?
C50 C62 1.394(7) . ?
C50 B2 1.509(7) . ?
C51 C52 1.394(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.399(7) . ?
C53 C54 1.475(7) . ?
C53 C61 1.406(7) . ?
C54 C55 1.409(7) . ?
C54 C59 1.399(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.375(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.391(7) . ?
C57 C58 1.385(7) . ?
C57 C60 1.458(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.370(7) . ?
C59 H59 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.391(7) . ?
C63 C64 1.406(7) . ?
C63 C68 1.404(7) . ?
C63 B2 1.544(8) . ?
C64 C65 1.401(7) . ?
C65 C66 1.376(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.388(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.382(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.389(7) . ?
C69 C74 1.382(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.390(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.395(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.380(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.391(8) . ?

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
C19 O1 C25 115.9(4) . . ?
C74 O2 C65 115.8(4) . . ?
C6 N1 C14 122.5(5) . . ?
C6 N1 C20 120.9(4) . . ?
C20 N1 C14 116.5(4) . . ?
C4 N3 C26 116.7(4) . . ?
C35 N3 C4 123.9(4) . . ?
C35 N3 C26 119.1(4) . . ?
C37 N4 C41 115.7(4) . . ?
C37 N4 C51 124.0(4) . . ?
C51 N4 C41 120.2(4) . . ?
C64 N5 C62 119.9(4) . . ?
C64 N5 C69 116.6(4) . . ?
C69 N5 C62 123.5(4) . . ?
C8 C1 C2 122.5(5) . . ?
C8 C1 C12 118.8(5) . . ?
C12 C1 C2 118.7(5) . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 C7 120.2(5) . . ?
C7 C2 C1 119.9(5) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(5) . . ?
C4 C3 H3 119.6 . . ?
N3 C4 C3 120.2(4) . . ?
N3 C4 C5 119.6(5) . . ?
C3 C4 C5 120.2(5) . . ?
C4 C5 B1 120.6(5) . . ?
C6 C5 C4 118.0(5) . . ?
C6 C5 B1 121.2(5) . . ?
C5 C6 N1 118.6(5) . . ?
C7 C6 N1 120.0(4) . . ?
C7 C6 C5 121.4(5) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 C2 119.4(5) . . ?
C6 C7 H7 120.3 . . ?
C1 C8 H8 119.4 . . ?
C1 C8 C9 121.3(6) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.3(6) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C13 122.4(6) . . ?
C11 C10 C9 120.2(6) . . ?
C11 C10 C13 117.4(6) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C1 C12 H12 119.8 . . ?
C11 C12 C1 120.3(6) . . ?
C11 C12 H12 119.8 . . ?
N2 C13 C10 176.6(8) . . ?
C15 C14 N1 123.9(5) . . ?
C19 C14 N1 117.8(5) . . ?
C19 C14 C15 118.2(5) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(6) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(6) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(6) . . ?
C19 C18 H18 120.3 . . ?
O1 C19 C14 121.7(5) . . ?
O1 C19 C18 117.0(5) . . ?
C14 C19 C18 121.2(6) . . ?
C21 C20 N1 122.7(5) . . ?
C25 C20 N1 116.9(5) . . ?
C25 C20 C21 120.3(5) . . ?
C20 C21 B1 116.6(5) . . ?
C22 C21 C20 117.3(5) . . ?
C22 C21 B1 126.0(5) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 121.9(5) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(6) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.1 . . ?
O1 C25 C20 122.3(5) . . ?
C24 C25 O1 117.0(5) . . ?
C24 C25 C20 120.7(5) . . ?
C27 C26 N3 119.1(5) . . ?
C31 C26 N3 119.1(5) . . ?
C31 C26 C27 121.9(5) . . ?
C26 C27 C34 121.4(5) . . ?
C28 C27 C26 117.8(6) . . ?
C28 C27 C34 120.9(5) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 122.7(6) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C30 117.5(5) . . ?
C28 C29 C33 121.6(6) . . ?
C30 C29 C33 120.9(6) . . ?
C29 C30 H30 118.7 . . ?
C29 C30 C31 122.5(6) . . ?
C31 C30 H30 118.7 . . ?
C26 C31 C30 117.5(6) . . ?
C26 C31 C32 121.9(5) . . ?
C30 C31 C32 120.6(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 118.1(4) . . ?
N3 C35 C40 120.6(4) . . ?
C36 C35 C40 121.2(5) . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(5) . . ?
C37 C36 H36 119.6 . . ?
N4 C37 C38 120.8(4) . . ?
C36 C37 N4 119.2(4) . . ?
C36 C37 C38 120.1(4) . . ?
C37 C38 B2 117.7(4) . . ?
C39 C38 C37 116.4(5) . . ?
C39 C38 B2 125.8(5) . . ?
C38 C39 H39 117.2 . . ?
C38 C39 C40 125.6(5) . . ?
C40 C39 H39 117.2 . . ?
C35 C40 B1 119.0(5) . . ?
C39 C40 C35 115.0(4) . . ?
C39 C40 B1 125.8(5) . . ?
C42 C41 N4 117.6(5) . . ?
C46 C41 N4 119.9(5) . . ?
C46 C41 C42 122.2(5) . . ?
C41 C42 C49 120.1(5) . . ?
C43 C42 C41 117.7(5) . . ?
C43 C42 C49 122.1(5) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 C42 122.0(5) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 C45 119.3(5) . . ?
C43 C44 C48 120.9(6) . . ?
C45 C44 C48 119.7(6) . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.0(5) . . ?
C46 C45 H45 119.5 . . ?
C41 C46 C45 117.8(5) . . ?
C41 C46 C47 121.7(5) . . ?
C45 C46 C47 120.5(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C49 H49A 109.5 . . ?
C42 C49 H49B 109.5 . . ?
C42 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 B2 120.7(5) . . ?
C62 C50 C51 118.4(4) . . ?
C62 C50 B2 120.8(5) . . ?
N4 C51 C50 118.7(4) . . ?
C52 C51 N4 120.6(4) . . ?
C52 C51 C50 120.7(5) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.1(5) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 122.8(4) . . ?
C52 C53 C61 119.5(5) . . ?
C61 C53 C54 117.7(5) . . ?
C55 C54 C53 121.0(4) . . ?
C59 C54 C53 122.0(5) . . ?
C59 C54 C55 116.9(4) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 C54 121.8(5) . . ?
C56 C55 H55 119.1 . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 119.0(5) . . ?
C57 C56 H56 120.5 . . ?
C56 C57 C60 118.3(5) . . ?
C58 C57 C56 120.6(5) . . ?
C58 C57 C60 121.1(5) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 C57 119.6(5) . . ?
C59 C58 H58 120.2 . . ?
C54 C59 H59 119.0 . . ?
C58 C59 C54 121.9(5) . . ?
C58 C59 H59 119.0 . . ?
N6 C60 C57 178.9(7) . . ?
C53 C61 H61 120.0 . . ?
C62 C61 C53 119.9(5) . . ?
C62 C61 H61 120.0 . . ?
C50 C62 N5 119.1(4) . . ?
C61 C62 N5 119.5(5) . . ?
C61 C62 C50 121.3(5) . . ?
C64 C63 B2 116.2(5) . . ?
C68 C63 C64 117.5(5) . . ?
C68 C63 B2 125.7(5) . . ?
C63 C64 N5 122.8(5) . . ?
C65 C64 N5 117.4(5) . . ?
C65 C64 C63 119.7(5) . . ?
O2 C65 C64 121.9(5) . . ?
C66 C65 O2 116.5(5) . . ?
C66 C65 C64 121.4(5) . . ?
C65 C66 H66 120.3 . . ?
C65 C66 C67 119.4(5) . . ?
C67 C66 H66 120.3 . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.8(5) . . ?
C68 C67 H67 120.1 . . ?
C63 C68 H68 119.0 . . ?
C67 C68 C63 122.0(5) . . ?
C67 C68 H68 119.0 . . ?
C70 C69 N5 123.0(5) . . ?
C74 C69 N5 118.6(5) . . ?
C74 C69 C70 118.4(5) . . ?
C69 C70 H70 119.8 . . ?
C69 C70 C71 120.4(5) . . ?
C71 C70 H70 119.8 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(5) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 120.3 . . ?
C73 C72 C71 119.4(5) . . ?
C73 C72 H72 120.3 . . ?
C72 C73 H73 120.2 . . ?
C72 C73 C74 119.5(5) . . ?
C74 C73 H73 120.2 . . ?
O2 C74 C69 121.8(5) . . ?
O2 C74 C73 116.6(5) . . ?
C69 C74 C73 121.6(5) . . ?
C5 B1 C21 115.5(5) . . ?
C5 B1 C40 115.5(5) . . ?
C40 B1 C21 128.6(5) . . ?
C38 B2 C63 128.2(5) . . ?
C50 B2 C38 116.1(5) . . ?
C50 B2 C63 115.5(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
O2 C65 C66 C67 176.3(5) . . . . ?
N1 C6 C7 C2 178.8(5) . . . . ?
N1 C14 C15 C16 178.4(5) . . . . ?
N1 C14 C19 O1 4.7(8) . . . . ?
N1 C14 C19 C18 -178.0(5) . . . . ?
N1 C20 C21 C22 -174.4(5) . . . . ?
N1 C20 C21 B1 1.4(8) . . . . ?
N1 C20 C25 O1 0.3(8) . . . . ?
N1 C20 C25 C24 176.5(5) . . . . ?
N3 C4 C5 C6 178.2(5) . . . . ?
N3 C4 C5 B1 -5.8(8) . . . . ?
N3 C26 C27 C28 176.1(5) . . . . ?
N3 C26 C27 C34 -3.1(8) . . . . ?
N3 C26 C31 C30 -175.1(5) . . . . ?
N3 C26 C31 C32 5.9(8) . . . . ?
N3 C35 C36 C37 177.7(5) . . . . ?
N3 C35 C40 C39 -172.9(5) . . . . ?
N3 C35 C40 B1 2.9(8) . . . . ?
N4 C37 C38 C39 -172.4(5) . . . . ?
N4 C37 C38 B2 8.4(8) . . . . ?
N4 C41 C42 C43 -173.2(4) . . . . ?
N4 C41 C42 C49 2.2(7) . . . . ?
N4 C41 C46 C45 171.6(4) . . . . ?
N4 C41 C46 C47 -6.0(7) . . . . ?
N4 C51 C52 C53 179.8(5) . . . . ?
N5 C64 C65 O2 -0.8(8) . . . . ?
N5 C64 C65 C66 174.9(5) . . . . ?
N5 C69 C70 C71 176.4(5) . . . . ?
N5 C69 C74 O2 3.5(8) . . . . ?
N5 C69 C74 C73 -176.6(5) . . . . ?
C1 C2 C3 C4 178.1(5) . . . . ?
C1 C2 C7 C6 -176.9(5) . . . . ?
C1 C8 C9 C10 1.3(9) . . . . ?
C2 C1 C8 C9 -179.5(5) . . . . ?
C2 C1 C12 C11 177.6(5) . . . . ?
C2 C3 C4 N3 179.4(5) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C2 C7 C6 0.0(8) . . . . ?
C3 C4 C5 C6 -2.3(8) . . . . ?
C3 C4 C5 B1 173.7(5) . . . . ?
C4 N3 C26 C27 -93.5(6) . . . . ?
C4 N3 C26 C31 86.6(6) . . . . ?
C4 N3 C35 C36 -179.5(5) . . . . ?
C4 N3 C35 C40 1.5(8) . . . . ?
C4 C5 C6 N1 -177.7(5) . . . . ?
C4 C5 C6 C7 3.6(8) . . . . ?
C4 C5 B1 C21 -164.4(5) . . . . ?
C4 C5 B1 C40 9.7(8) . . . . ?
C5 C6 C7 C2 -2.5(8) . . . . ?
C6 N1 C14 C15 -25.7(8) . . . . ?
C6 N1 C14 C19 156.9(5) . . . . ?
C6 N1 C20 C21 17.6(8) . . . . ?
C6 N1 C20 C25 -159.5(5) . . . . ?
C6 C5 B1 C21 11.5(8) . . . . ?
C6 C5 B1 C40 -174.4(5) . . . . ?
C7 C2 C3 C4 1.3(8) . . . . ?
C8 C1 C2 C3 40.1(8) . . . . ?
C8 C1 C2 C7 -143.0(6) . . . . ?
C8 C1 C12 C11 -0.5(8) . . . . ?
C8 C9 C10 C11 0.9(9) . . . . ?
C8 C9 C10 C13 -179.4(6) . . . . ?
C9 C10 C11 C12 -2.8(9) . . . . ?
C10 C11 C12 C1 2.7(9) . . . . ?
C12 C1 C2 C3 -137.9(6) . . . . ?
C12 C1 C2 C7 39.0(8) . . . . ?
C12 C1 C8 C9 -1.5(9) . . . . ?
C13 C10 C11 C12 177.4(6) . . . . ?
C14 N1 C6 C5 154.4(5) . . . . ?
C14 N1 C6 C7 -26.8(8) . . . . ?
C14 N1 C20 C21 -158.4(5) . . . . ?
C14 N1 C20 C25 24.5(7) . . . . ?
C14 C15 C16 C17 1.0(9) . . . . ?
C15 C14 C19 O1 -172.9(5) . . . . ?
C15 C14 C19 C18 4.4(9) . . . . ?
C15 C16 C17 C18 2.1(10) . . . . ?
C16 C17 C18 C19 -1.9(10) . . . . ?
C17 C18 C19 O1 176.0(6) . . . . ?
C17 C18 C19 C14 -1.4(10) . . . . ?
C19 O1 C25 C20 -22.4(7) . . . . ?
C19 O1 C25 C24 161.1(5) . . . . ?
C19 C14 C15 C16 -4.2(9) . . . . ?
C20 N1 C6 C5 -21.4(7) . . . . ?
C20 N1 C6 C7 157.3(5) . . . . ?
C20 N1 C14 C15 150.3(5) . . . . ?
C20 N1 C14 C19 -27.1(7) . . . . ?
C20 C21 C22 C23 -2.0(8) . . . . ?
C20 C21 B1 C5 -15.1(7) . . . . ?
C20 C21 B1 C40 171.7(5) . . . . ?
C21 C20 C25 O1 -176.9(5) . . . . ?
C21 C20 C25 C24 -0.6(8) . . . . ?
C21 C22 C23 C24 -0.7(9) . . . . ?
C22 C21 B1 C5 160.2(5) . . . . ?
C22 C21 B1 C40 -12.9(10) . . . . ?
C22 C23 C24 C25 2.8(9) . . . . ?
C23 C24 C25 O1 174.3(5) . . . . ?
C23 C24 C25 C20 -2.2(9) . . . . ?
C25 O1 C19 C14 19.8(8) . . . . ?
C25 O1 C19 C18 -157.7(5) . . . . ?
C25 C20 C21 C22 2.7(8) . . . . ?
C25 C20 C21 B1 178.4(5) . . . . ?
C26 N3 C4 C3 6.8(7) . . . . ?
C26 N3 C4 C5 -173.7(5) . . . . ?
C26 N3 C35 C36 -6.1(7) . . . . ?
C26 N3 C35 C40 175.0(5) . . . . ?
C26 C27 C28 C29 0.2(9) . . . . ?
C27 C26 C31 C30 5.0(8) . . . . ?
C27 C26 C31 C32 -174.0(6) . . . . ?
C27 C28 C29 C30 2.3(9) . . . . ?
C27 C28 C29 C33 -175.6(6) . . . . ?
C28 C29 C30 C31 -1.2(9) . . . . ?
C29 C30 C31 C26 -2.4(8) . . . . ?
C29 C30 C31 C32 176.6(6) . . . . ?
C31 C26 C27 C28 -4.0(8) . . . . ?
C31 C26 C27 C34 176.8(6) . . . . ?
C33 C29 C30 C31 176.7(5) . . . . ?
C34 C27 C28 C29 179.5(6) . . . . ?
C35 N3 C4 C3 -179.6(5) . . . . ?
C35 N3 C4 C5 -0.1(8) . . . . ?
C35 N3 C26 C27 92.6(6) . . . . ?
C35 N3 C26 C31 -87.3(6) . . . . ?
C35 C36 C37 N4 175.5(5) . . . . ?
C35 C36 C37 C38 -5.4(8) . . . . ?
C35 C40 B1 C5 -8.2(8) . . . . ?
C35 C40 B1 C21 165.0(5) . . . . ?
C36 C35 C40 C39 8.1(8) . . . . ?
C36 C35 C40 B1 -176.0(5) . . . . ?
C36 C37 C38 C39 8.5(8) . . . . ?
C36 C37 C38 B2 -170.7(5) . . . . ?
C37 N4 C41 C42 90.6(6) . . . . ?
C37 N4 C41 C46 -83.0(6) . . . . ?
C37 N4 C51 C50 -3.7(8) . . . . ?
C37 N4 C51 C52 176.3(5) . . . . ?
C37 C38 C39 C40 -3.4(9) . . . . ?
C37 C38 B2 C50 -16.3(8) . . . . ?
C37 C38 B2 C63 157.7(5) . . . . ?
C38 C39 C40 C35 -4.7(8) . . . . ?
C38 C39 C40 B1 179.7(6) . . . . ?
C39 C38 B2 C50 164.6(5) . . . . ?
C39 C38 B2 C63 -21.4(10) . . . . ?
C39 C40 B1 C5 167.2(5) . . . . ?
C39 C40 B1 C21 -19.6(9) . . . . ?
C40 C35 C36 C37 -3.3(8) . . . . ?
C41 N4 C37 C36 4.5(7) . . . . ?
C41 N4 C37 C38 -174.6(5) . . . . ?
C41 N4 C51 C50 172.8(5) . . . . ?
C41 N4 C51 C52 -7.2(7) . . . . ?
C41 C42 C43 C44 1.8(8) . . . . ?
C42 C41 C46 C45 -1.7(7) . . . . ?
C42 C41 C46 C47 -179.3(5) . . . . ?
C42 C43 C44 C45 -2.1(8) . . . . ?
C42 C43 C44 C48 176.3(5) . . . . ?
C43 C44 C45 C46 0.6(8) . . . . ?
C44 C45 C46 C41 1.3(8) . . . . ?
C44 C45 C46 C47 178.9(5) . . . . ?
C46 C41 C42 C43 0.2(7) . . . . ?
C46 C41 C42 C49 175.6(5) . . . . ?
C48 C44 C45 C46 -177.9(5) . . . . ?
C49 C42 C43 C44 -173.6(5) . . . . ?
C50 C51 C52 C53 -0.2(8) . . . . ?
C51 N4 C37 C36 -178.9(5) . . . . ?
C51 N4 C37 C38 2.0(8) . . . . ?
C51 N4 C41 C42 -86.2(6) . . . . ?
C51 N4 C41 C46 100.2(6) . . . . ?
C51 C50 C62 N5 178.2(5) . . . . ?
C51 C50 C62 C61 1.1(8) . . . . ?
C51 C50 B2 C38 15.1(8) . . . . ?
C51 C50 B2 C63 -159.6(5) . . . . ?
C51 C52 C53 C54 -176.9(5) . . . . ?
C51 C52 C53 C61 2.5(8) . . . . ?
C52 C53 C54 C55 -151.3(5) . . . . ?
C52 C53 C54 C59 31.1(8) . . . . ?
C52 C53 C61 C62 -3.1(8) . . . . ?
C53 C54 C55 C56 -175.9(5) . . . . ?
C53 C54 C59 C58 177.1(5) . . . . ?
C53 C61 C62 N5 -175.9(5) . . . . ?
C53 C61 C62 C50 1.3(8) . . . . ?
C54 C53 C61 C62 176.4(5) . . . . ?
C54 C55 C56 C57 -1.5(9) . . . . ?
C55 C54 C59 C58 -0.6(8) . . . . ?
C55 C56 C57 C58 -0.2(8) . . . . ?
C55 C56 C57 C60 177.6(5) . . . . ?
C56 C57 C58 C59 1.4(8) . . . . ?
C57 C58 C59 C54 -1.0(8) . . . . ?
C59 C54 C55 C56 1.9(8) . . . . ?
C60 C57 C58 C59 -176.3(5) . . . . ?
C61 C53 C54 C55 29.3(7) . . . . ?
C61 C53 C54 C59 -148.4(5) . . . . ?
C62 N5 C64 C63 22.3(7) . . . . ?
C62 N5 C64 C65 -155.1(5) . . . . ?
C62 N5 C69 C70 -29.3(8) . . . . ?
C62 N5 C69 C74 153.5(5) . . . . ?
C62 C50 C51 N4 178.4(5) . . . . ?
C62 C50 C51 C52 -1.6(8) . . . . ?
C62 C50 B2 C38 -168.7(5) . . . . ?
C62 C50 B2 C63 16.5(8) . . . . ?
C63 C64 C65 O2 -178.4(5) . . . . ?
C63 C64 C65 C66 -2.7(8) . . . . ?
C64 N5 C62 C50 -21.8(7) . . . . ?
C64 N5 C62 C61 155.4(5) . . . . ?
C64 N5 C69 C70 151.9(5) . . . . ?
C64 N5 C69 C74 -25.3(7) . . . . ?
C64 C63 C68 C67 -2.2(8) . . . . ?
C64 C63 B2 C38 170.0(5) . . . . ?
C64 C63 B2 C50 -16.0(7) . . . . ?
C64 C65 C66 C67 0.4(9) . . . . ?
C65 O2 C74 C69 19.2(7) . . . . ?
C65 O2 C74 C73 -160.7(5) . . . . ?
C65 C66 C67 C68 1.0(9) . . . . ?
C66 C67 C68 C63 0.0(9) . . . . ?
C68 C63 C64 N5 -173.9(5) . . . . ?
C68 C63 C64 C65 3.5(8) . . . . ?
C68 C63 B2 C38 -19.4(9) . . . . ?
C68 C63 B2 C50 154.6(5) . . . . ?
C69 N5 C62 C50 159.4(5) . . . . ?
C69 N5 C62 C61 -23.4(7) . . . . ?
C69 N5 C64 C63 -158.8(5) . . . . ?
C69 N5 C64 C65 23.7(7) . . . . ?
C69 C70 C71 C72 1.4(8) . . . . ?
C70 C69 C74 O2 -173.8(5) . . . . ?
C70 C69 C74 C73 6.0(8) . . . . ?
C70 C71 C72 C73 4.2(9) . . . . ?
C71 C72 C73 C74 -4.6(9) . . . . ?
C72 C73 C74 O2 179.3(5) . . . . ?
C72 C73 C74 C69 -0.5(9) . . . . ?
C74 O2 C65 C64 -20.6(7) . . . . ?
C74 O2 C65 C66 163.5(5) . . . . ?
C74 C69 C70 C71 -6.4(8) . . . . ?
B1 C5 C6 N1 6.3(8) . . . . ?
B1 C5 C6 C7 -172.4(5) . . . . ?
B1 C21 C22 C23 -177.3(6) . . . . ?
B2 C38 C39 C40 175.7(6) . . . . ?
B2 C50 C51 N4 -5.4(8) . . . . ?
B2 C50 C51 C52 174.6(5) . . . . ?
B2 C50 C62 N5 2.0(8) . . . . ?
B2 C50 C62 C61 -175.2(5) . . . . ?
B2 C63 C64 N5 -2.5(8) . . . . ?
B2 C63 C64 C65 174.9(5) . . . . ?
B2 C63 C68 C67 -172.7(5) . . . . ?

_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 -0.208 0.378 0.589 68.7 17.1 ?
2 0.000 0.500 0.000 29.7 1.2 ?
3 0.208 0.622 0.411 68.7 17.1 ?
4 0.328 0.097 0.755 8.1 0.0 ?
5 0.672 0.903 0.245 8.1 0.0 ?

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