# Supplementary Information (SI) for Analyst.
# 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_mo_lzy_hz_a
_database_code_depnum_ccdc_archive 'CCDC 2530395'
loop_
_audit_author_name
_audit_author_address
'Huang Lei'
;Sichuan university
China
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2025-11-25
_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        ?
_chemical_formula_moiety         'C52 H42 N4 O2'
_chemical_formula_sum            'C52 H42 N4 O2'
_chemical_formula_weight         754.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   17.3338(11)
_cell_length_b                   9.6343(7)
_cell_length_c                   26.5027(17)
_cell_angle_alpha                90
_cell_angle_beta                 107.145(2)
_cell_angle_gamma                90
_cell_volume                     4229.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5370
_cell_measurement_temperature    186(2)
_cell_measurement_theta_max      20.089
_cell_measurement_theta_min      2.261
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1503 before and 0.0961 after correction.
The Ratio of minimum to maximum transmission is 0.5526.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1565
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            68209
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.114
_diffrn_ambient_temperature      186.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-IICCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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                4218
_reflns_number_total             7380
_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 V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7380
_refine_ls_number_restraints     143
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0891
_refine_ls_restrained_S_all      1.222
_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)+(0.1000P)²+2.0605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2257
_refine_ls_wR_factor_ref         0.2668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N27-C56 = N27-C55 = N27A-C55A = N27A-C56A
 1.47 with sigma of 0.02
 N27-C55 = N27-C56
 1.58 with sigma of 0.02
 N27-C56 = N27-C55
 1.58 with sigma of 0.01
 N27A-C26A
 1.45 with sigma of 0.02
 N27-C26 = N27A-C26A
 1.52 with sigma of 0.02
3. Rigid bond restraints
 C39, C38, C43, C42, C41, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C55, C55A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C56, C56A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N27A, N27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C55 \\sim C55A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C39 \\sim C38 \\sim C43 \\sim C42 \\sim C41 \\sim C40: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C56 \\sim C56A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
N27 \\sim N27A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(C26) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(N27) \\sim Ueq, Uanis(C56)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N27A) \\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(C55A) \\sim Ueq,
Uanis(C26A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Sof(N27A)=1-FVAR(1)
 Sof(N27)=FVAR(1)
 Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(2)
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(2)
 Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(3)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(3)
 Sof(H52C)=Sof(H52D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=1-FVAR(4)
 Sof(H52A)=Sof(H52B)=Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(4)
6.a Riding coordinates:
 C55(H55A,H55B,H55C), C56A(H56D,H56E,H56F)
6.b Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C52(H52C,H52D), C26(H26A,H26B), C26A(H26C,H26D)
6.c Aromatic/amide H refined with riding coordinates:
 C50(H50), C49(H49), C47(H47), C46(H46), C1(H1), C2(H2), C3(H3), C11(H11),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45)
6.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C55A(H55D,H55E,H55F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.7664(2) 1.3867(3) 0.39632(14) 0.0916(10) Uani 1 1 d . . . . .
O2 O 0.89956(19) 0.9851(4) 0.39172(17) 0.1077(12) Uani 1 1 d . . . . .
N1 N 0.30060(19) 0.7364(3) 0.44707(14) 0.0683(9) Uani 1 1 d . . . . .
C50 C 0.3479(2) 0.9269(4) 0.40273(15) 0.0559(9) Uani 1 1 d . . . . .
H50 H 0.2938 0.9577 0.3882 0.067 Uiso 1 1 calc R U . . .
C49 C 0.4094(2) 0.9971(3) 0.39081(14) 0.0517(9) Uani 1 1 d . . . . .
H49 H 0.3974 1.0772 0.3689 0.062 Uiso 1 1 calc R U . . .
C47 C 0.4620(2) 0.5278(4) 0.33355(16) 0.0612(10) Uani 1 1 d . . . . .
H47 H 0.4583 0.4334 0.3429 0.073 Uiso 1 1 calc R U . . .
N5 N 0.32372(19) 0.5189(3) 0.27533(14) 0.0680(9) Uani 1 1 d . . . . .
C46 C 0.4746(2) 0.8007(3) 0.30780(13) 0.0502(8) Uani 1 1 d . . . . .
H46 H 0.4779 0.8956 0.2990 0.060 Uiso 1 1 calc R U . . .
C7 C 0.6909(2) 1.0347(4) 0.38680(14) 0.0523(9) Uani 1 1 d . . . . .
N48 N 0.8335(2) 1.1868(4) 0.39365(14) 0.0739(10) Uani 1 1 d . . . . .
C1 C 0.3076(3) 0.3023(5) 0.4600(2) 0.0942(16) Uani 1 1 d . . . . .
H1 H 0.3081 0.2038 0.4622 0.113 Uiso 1 1 calc R U . . .
C2 C 0.2751(3) 0.3801(6) 0.4922(2) 0.0918(15) Uani 1 1 d . . . . .
H2 H 0.2544 0.3352 0.5174 0.110 Uiso 1 1 calc R U . . .
C3 C 0.2721(3) 0.5251(5) 0.48810(17) 0.0765(12) Uani 1 1 d . . . . .
H3 H 0.2486 0.5784 0.5099 0.092 Uiso 1 1 calc R U . . .
C4 C 0.3036(2) 0.5898(4) 0.45227(16) 0.0652(10) Uani 1 1 d . . . . .
C5 C 0.3639(2) 0.8114(4) 0.43582(16) 0.0582(9) Uani 1 1 d . . . . .
C6 C 0.4891(2) 0.9523(3) 0.41040(13) 0.0492(8) Uani 1 1 d . . . . .
C51 C 0.5561(2) 1.0275(3) 0.39792(14) 0.0514(9) Uani 1 1 d . . . . .
C8 C 0.6196(2) 0.9574(3) 0.38372(13) 0.0490(8) Uani 1 1 d . . . . .
C9 C 0.6172(2) 0.8156(3) 0.36613(13) 0.0511(8) Uani 1 1 d . . . . .
C10 C 0.5400(2) 0.7392(3) 0.34419(14) 0.0514(8) Uani 1 1 d . . . . .
C11 C 0.5322(2) 0.6004(4) 0.35613(16) 0.0618(10) Uani 1 1 d . . . . .
H11 H 0.5763 0.5546 0.3804 0.074 Uiso 1 1 calc R U . . .
C12 C 0.3969(2) 0.5901(4) 0.29739(14) 0.0549(9) Uani 1 1 d . . . . .
C13 C 0.2491(2) 0.5933(4) 0.25932(15) 0.0607(10) Uani 1 1 d . . . . .
C14 C 0.1941(3) 0.5671(5) 0.21126(17) 0.0742(12) Uani 1 1 d . . . . .
H14 H 0.2060 0.5002 0.1883 0.089 Uiso 1 1 calc R U . . .
C15 C 0.1222(3) 0.6368(7) 0.1963(2) 0.1000(16) Uani 1 1 d . . . . .
H15 H 0.0839 0.6161 0.1633 0.120 Uiso 1 1 calc R U . . .
C16 C 0.1048(3) 0.7359(6) 0.2283(2) 0.0971(16) Uani 1 1 d . . . . .
H16 H 0.0551 0.7848 0.2171 0.117 Uiso 1 1 calc R U . . .
C17 C 0.4053(2) 0.7283(4) 0.28427(14) 0.0557(9) Uani 1 1 d . . . . .
H17 H 0.3624 0.7729 0.2586 0.067 Uiso 1 1 calc R U . . .
C18 C 0.6865(2) 0.7542(4) 0.36343(15) 0.0629(10) Uani 1 1 d . . . . .
H18 H 0.6853 0.6586 0.3545 0.075 Uiso 1 1 calc R U . . .
C19 C 0.7593(2) 0.8263(4) 0.37331(17) 0.0695(11) Uani 1 1 d . . . . .
H19 H 0.8074 0.7788 0.3735 0.083 Uiso 1 1 calc R U . . .
C20 C 0.7606(2) 0.9661(4) 0.38271(16) 0.0604(10) Uani 1 1 d . . . . .
C21 C 0.5612(2) 1.1695(4) 0.40534(16) 0.0613(10) Uani 1 1 d . . . . .
H21 H 0.5179 1.2167 0.4130 0.074 Uiso 1 1 calc R U . . .
C22 C 0.6279(2) 1.2457(4) 0.40204(16) 0.0643(10) Uani 1 1 d . . . . .
H22 H 0.6280 1.3440 0.4050 0.077 Uiso 1 1 calc R U . . .
C23 C 0.6928(2) 1.1793(4) 0.39453(14) 0.0575(9) Uani 1 1 d . . . . .
C24 C 0.7654(3) 1.2607(5) 0.39466(16) 0.0693(11) Uani 1 1 d . . . . .
C25 C 0.8362(3) 1.0431(5) 0.38964(18) 0.0742(12) Uani 1 1 d . . . . .
C52 C 0.9091(3) 1.2649(6) 0.4007(2) 0.0960(16) Uani 1 1 d . . . . .
H52A H 0.9473 1.2104 0.3873 0.115 Uiso 0.535(10) 1 calc R U P A 1
H52B H 0.8981 1.3539 0.3813 0.115 Uiso 0.535(10) 1 calc R U P A 1
H52C H 0.9512 1.2239 0.4308 0.115 Uiso 0.465(10) 1 calc R U P A 2
H52D H 0.9004 1.3616 0.4103 0.115 Uiso 0.465(10) 1 calc R U P A 2
C28 C 0.2293(2) 0.8084(4) 0.44787(16) 0.0622(10) Uani 1 1 d . . . . .
C29 C 0.2353(2) 0.9271(4) 0.47762(16) 0.0607(10) Uani 1 1 d . . . . .
H29 H 0.2869 0.9599 0.4977 0.073 Uiso 1 1 calc R U . . .
C30 C 0.1667(3) 0.9991(5) 0.47852(19) 0.0790(13) Uani 1 1 d . . . . .
H30 H 0.1712 1.0814 0.4989 0.095 Uiso 1 1 calc R U . . .
C31 C 0.0920(3) 0.9510(6) 0.4498(2) 0.0965(16) Uani 1 1 d . . . . .
H31 H 0.0448 0.9996 0.4507 0.116 Uiso 1 1 calc R U . . .
C32 C 0.0854(3) 0.8341(6) 0.4200(2) 0.1002(17) Uani 1 1 d . . . . .
H32 H 0.0335 0.8024 0.3999 0.120 Uiso 1 1 calc R U . . .
C33 C 0.1538(3) 0.7608(5) 0.4187(2) 0.0836(13) Uani 1 1 d . . . . .
H33 H 0.1489 0.6789 0.3980 0.100 Uiso 1 1 calc R U . . .
C34 C 0.3388(3) 0.3665(5) 0.4253(2) 0.0897(15) Uani 1 1 d . . . . .
H34 H 0.3619 0.3125 0.4034 0.108 Uiso 1 1 calc R U . . .
C35 C 0.3379(3) 0.5091(4) 0.42085(18) 0.0752(12) Uani 1 1 d . . . . .
H35 H 0.3606 0.5524 0.3963 0.090 Uiso 1 1 calc R U . . .
C36 C 0.4439(2) 0.7703(4) 0.45718(15) 0.0600(10) Uani 1 1 d . . . . .
H36 H 0.4567 0.6941 0.4809 0.072 Uiso 1 1 calc R U . . .
C37 C 0.5043(2) 0.8393(4) 0.44416(14) 0.0570(9) Uani 1 1 d . . . . .
H37 H 0.5584 0.8087 0.4587 0.068 Uiso 1 1 calc R U . . .
C38 C 0.3237(3) 0.3749(4) 0.26599(17) 0.0757(12) Uani 1 1 d . U . . .
C39 C 0.3802(3) 0.3147(5) 0.24606(19) 0.0984(15) Uani 1 1 d . U . . .
H39 H 0.4202 0.3711 0.2383 0.118 Uiso 1 1 calc R U . . .
C40 C 0.3798(5) 0.1716(6) 0.2369(2) 0.1242(19) Uani 1 1 d . U . . .
H40 H 0.4199 0.1289 0.2243 0.149 Uiso 1 1 calc R U . . .
C41 C 0.3212(6) 0.0979(7) 0.2467(3) 0.137(2) Uani 1 1 d . U . . .
H41 H 0.3206 0.0009 0.2402 0.165 Uiso 1 1 calc R U . . .
C42 C 0.2616(5) 0.1500(7) 0.2653(3) 0.133(2) Uani 1 1 d . U . . .
H42 H 0.2203 0.0921 0.2705 0.160 Uiso 1 1 calc R U . . .
C43 C 0.2638(4) 0.2937(5) 0.2764(2) 0.1080(16) Uani 1 1 d . U . . .
H43 H 0.2249 0.3342 0.2908 0.130 Uiso 1 1 calc R U . . .
C44 C 0.2316(3) 0.6922(4) 0.29231(18) 0.0751(12) Uani 1 1 d . . . . .
H44 H 0.2691 0.7104 0.3258 0.090 Uiso 1 1 calc R U . . .
C45 C 0.1589(3) 0.7648(5) 0.2762(2) 0.0857(14) Uani 1 1 d . . . . .
H45 H 0.1470 0.8339 0.2984 0.103 Uiso 1 1 calc R U . . .
C26 C 0.9433(5) 1.2902(10) 0.4577(4) 0.082(3) Uani 0.535(10) 1 d D U P A 1
H26A H 0.9041 1.3432 0.4708 0.099 Uiso 0.535(10) 1 calc R U P A 1
H26B H 0.9537 1.2005 0.4768 0.099 Uiso 0.535(10) 1 calc R U P A 1
N27 N 1.0191(6) 1.3689(13) 0.4681(4) 0.172(5) Uani 0.627(12) 1 d D U P A 1
C56 C 1.0657(7) 1.3541(14) 0.5276(4) 0.097(5) Uani 0.412(12) 1 d D U P A 1
H56A H 1.0338 1.2982 0.5451 0.145 Uiso 0.412(12) 1 calc R U P A 1
H56B H 1.0750 1.4463 0.5439 0.145 Uiso 0.412(12) 1 calc R U P A 1
H56C H 1.1176 1.3085 0.5315 0.145 Uiso 0.412(12) 1 calc R U P A 1
C55 C 1.0016(15) 1.5254(14) 0.4600(9) 0.122(11) Uani 0.240(13) 1 d D U P A 1
H55A H 0.9908 1.5473 0.4225 0.182 Uiso 0.240(13) 1 d R U P A 1
H55B H 1.0490 1.5775 0.4806 0.182 Uiso 0.240(13) 1 d R U P A 1
H55C H 0.9547 1.5513 0.4715 0.182 Uiso 0.240(13) 1 d R U P A 1
N27A N 1.0119(6) 1.3625(11) 0.3571(5) 0.098(5) Uani 0.373(12) 1 d D U P A 2
C55A C 1.0739(8) 1.4232(8) 0.3293(4) 0.167(5) Uani 0.760(13) 1 d D U P A 2
H55D H 1.0743 1.5248 0.3316 0.251 Uiso 0.760(13) 1 calc R U P A 2
H55E H 1.0577 1.3951 0.2921 0.251 Uiso 0.760(13) 1 calc R U P A 2
H55F H 1.1281 1.3874 0.3469 0.251 Uiso 0.760(13) 1 calc R U P A 2
C56A C 1.0908(7) 1.2889(18) 0.3783(8) 0.237(9) Uani 0.588(12) 1 d D U P A 2
H56D H 1.0849 1.2082 0.3994 0.356 Uiso 0.588(12) 1 d R U P A 2
H56E H 1.1315 1.3519 0.4002 0.356 Uiso 0.588(12) 1 d R U P A 2
H56F H 1.1079 1.2580 0.3480 0.356 Uiso 0.588(12) 1 d R U P A 2
C26A C 0.9412(6) 1.2681(11) 0.3527(5) 0.089(4) Uani 0.465(10) 1 d D U P A 2
H26C H 0.9569 1.1726 0.3460 0.106 Uiso 0.465(10) 1 calc R U P A 2
H26D H 0.8966 1.2968 0.3215 0.106 Uiso 0.465(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C24 1.215(5) . ?
O2 C25 1.218(5) . ?
N1 C4 1.418(5) . ?
N1 C5 1.417(5) . ?
N1 C28 1.423(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.375(5) . ?
C50 C5 1.393(5) . ?
C49 H49 0.9500 . ?
C49 C6 1.393(5) . ?
C47 H47 0.9500 . ?
C47 C11 1.378(5) . ?
C47 C12 1.384(5) . ?
N5 C12 1.409(4) . ?
N5 C13 1.430(5) . ?
N5 C38 1.409(5) . ?
C46 H46 0.9500 . ?
C46 C10 1.386(5) . ?
C46 C17 1.369(5) . ?
C7 C8 1.425(5) . ?
C7 C20 1.409(5) . ?
C7 C23 1.407(5) . ?
N48 C24 1.386(5) . ?
N48 C25 1.390(6) . ?
N48 C52 1.474(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(7) . ?
C1 C34 1.348(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(6) . ?
C4 C35 1.394(6) . ?
C5 C36 1.392(5) . ?
C6 C51 1.487(5) . ?
C6 C37 1.384(5) . ?
C51 C8 1.434(5) . ?
C51 C21 1.381(5) . ?
C8 C9 1.440(5) . ?
C9 C10 1.488(5) . ?
C9 C18 1.359(5) . ?
C10 C11 1.389(5) . ?
C11 H11 0.9500 . ?
C12 C17 1.394(5) . ?
C13 C14 1.371(6) . ?
C13 C44 1.385(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(7) . ?
C16 H16 0.9500 . ?
C16 C45 1.367(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.396(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.369(5) . ?
C20 C25 1.470(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.359(5) . ?
C23 C24 1.481(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C52 C26 1.472(10) . ?
C52 C26A 1.532(12) . ?
C28 C29 1.376(5) . ?
C28 C33 1.387(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.360(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.378(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.367(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.370(7) . ?
C38 C43 1.392(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.400(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.326(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.364(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.413(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.394(6) . ?
C45 H45 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 N27 1.471(10) . ?
N27 C56 1.552(8) . ?
N27 C55 1.541(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C55 1.74(2) 3_786 ?
C55 H55A 0.9801 . ?
C55 H55B 0.9801 . ?
C55 H55C 0.9799 . ?
N27A C55A 1.584(11) . ?
N27A C56A 1.495(13) . ?
N27A C26A 1.503(10) . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C56A H56D 0.9802 . ?
C56A H56E 0.9799 . ?
C56A H56F 0.9799 . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?

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
C5 N1 C4 121.3(3) . . ?
C5 N1 C28 119.0(3) . . ?
C28 N1 C4 119.4(3) . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C5 120.9(3) . . ?
C5 C50 H50 119.5 . . ?
C50 C49 H49 119.6 . . ?
C50 C49 C6 120.8(3) . . ?
C6 C49 H49 119.6 . . ?
C11 C47 H47 119.5 . . ?
C11 C47 C12 121.0(3) . . ?
C12 C47 H47 119.5 . . ?
C12 N5 C13 120.3(3) . . ?
C38 N5 C12 120.4(3) . . ?
C38 N5 C13 119.3(3) . . ?
C10 C46 H46 119.1 . . ?
C17 C46 H46 119.1 . . ?
C17 C46 C10 121.8(3) . . ?
C20 C7 C8 120.0(3) . . ?
C23 C7 C8 120.6(3) . . ?
C23 C7 C20 119.5(3) . . ?
C24 N48 C25 124.1(3) . . ?
C24 N48 C52 117.8(4) . . ?
C25 N48 C52 118.0(4) . . ?
C2 C1 H1 120.2 . . ?
C34 C1 H1 120.2 . . ?
C34 C1 C2 119.6(5) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(5) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 N1 120.5(4) . . ?
C3 C4 C35 119.0(4) . . ?
C35 C4 N1 120.5(4) . . ?
C50 C5 N1 121.1(3) . . ?
C36 C5 N1 120.7(3) . . ?
C36 C5 C50 118.2(3) . . ?
C49 C6 C51 121.3(3) . . ?
C37 C6 C49 117.6(3) . . ?
C37 C6 C51 121.0(3) . . ?
C8 C51 C6 122.7(3) . . ?
C21 C51 C6 118.2(3) . . ?
C21 C51 C8 118.8(3) . . ?
C7 C8 C51 117.3(3) . . ?
C7 C8 C9 117.1(3) . . ?
C51 C8 C9 125.5(3) . . ?
C8 C9 C10 122.2(3) . . ?
C18 C9 C8 119.2(3) . . ?
C18 C9 C10 118.1(3) . . ?
C46 C10 C9 121.1(3) . . ?
C11 C10 C46 117.1(3) . . ?
C11 C10 C9 121.6(3) . . ?
C47 C11 C10 121.5(3) . . ?
C47 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C47 C12 N5 121.8(3) . . ?
C47 C12 C17 117.6(3) . . ?
C17 C12 N5 120.6(3) . . ?
C14 C13 N5 120.2(4) . . ?
C14 C13 C44 119.5(4) . . ?
C44 C13 N5 120.3(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(5) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.9 . . ?
C45 C16 C15 120.2(5) . . ?
C45 C16 H16 119.9 . . ?
C46 C17 C12 121.0(3) . . ?
C46 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C9 C18 H18 118.7 . . ?
C9 C18 C19 122.5(4) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 H19 120.4 . . ?
C7 C20 C25 120.4(4) . . ?
C19 C20 C7 120.5(3) . . ?
C19 C20 C25 119.1(4) . . ?
C51 C21 H21 118.9 . . ?
C51 C21 C22 122.2(4) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C7 C23 C24 120.5(4) . . ?
C22 C23 C7 120.2(3) . . ?
C22 C23 C24 119.3(4) . . ?
O1 C24 N48 120.7(4) . . ?
O1 C24 C23 122.2(4) . . ?
N48 C24 C23 117.1(4) . . ?
O2 C25 N48 120.2(4) . . ?
O2 C25 C20 122.2(4) . . ?
N48 C25 C20 117.6(4) . . ?
N48 C52 H52A 110.4 . . ?
N48 C52 H52B 110.4 . . ?
N48 C52 H52C 108.4 . . ?
N48 C52 H52D 108.4 . . ?
N48 C52 C26A 115.6(5) . . ?
H52A C52 H52B 108.6 . . ?
H52C C52 H52D 107.4 . . ?
C26 C52 N48 106.8(5) . . ?
C26 C52 H52A 110.4 . . ?
C26 C52 H52B 110.4 . . ?
C26A C52 H52C 108.4 . . ?
C26A C52 H52D 108.4 . . ?
C29 C28 N1 119.7(4) . . ?
C29 C28 C33 119.6(4) . . ?
C33 C28 N1 120.7(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(5) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.5(5) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C32 119.3(5) . . ?
C28 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C1 C34 H34 119.4 . . ?
C1 C34 C35 121.2(5) . . ?
C35 C34 H34 119.4 . . ?
C4 C35 H35 119.9 . . ?
C34 C35 C4 120.1(4) . . ?
C34 C35 H35 119.9 . . ?
C5 C36 H36 119.9 . . ?
C37 C36 C5 120.3(3) . . ?
C37 C36 H36 119.9 . . ?
C6 C37 H37 119.0 . . ?
C36 C37 C6 122.1(3) . . ?
C36 C37 H37 119.0 . . ?
C39 C38 N5 121.4(5) . . ?
C39 C38 C43 119.9(5) . . ?
C43 C38 N5 118.7(5) . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.1(6) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 121.4 . . ?
C41 C40 C39 117.3(7) . . ?
C41 C40 H40 121.4 . . ?
C40 C41 H41 117.3 . . ?
C40 C41 C42 125.4(7) . . ?
C42 C41 H41 117.3 . . ?
C41 C42 H42 121.4 . . ?
C41 C42 C43 117.3(7) . . ?
C43 C42 H42 121.4 . . ?
C38 C43 C42 119.0(7) . . ?
C38 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C13 C44 H44 120.1 . . ?
C13 C44 C45 119.9(4) . . ?
C45 C44 H44 120.1 . . ?
C16 C45 C44 119.5(5) . . ?
C16 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C52 C26 H26A 109.6 . . ?
C52 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
N27 C26 C52 110.1(7) . . ?
N27 C26 H26A 109.6 . . ?
N27 C26 H26B 109.6 . . ?
C26 N27 C56 108.1(8) . . ?
C26 N27 C55 110.5(11) . . ?
C56 N27 C55 104.6(12) . . ?
N27 C56 H56A 109.5 . . ?
N27 C56 H56B 109.5 . . ?
N27 C56 H56C 109.5 . . ?
N27 C56 C55 87.3(10) . 3_786 ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 77.1 3_786 . ?
C55 C56 H56B 49.2 3_786 . ?
C55 C56 H56C 157.5 3_786 . ?
N27 C55 H55A 108.8 . . ?
N27 C55 H55B 109.0 . . ?
N27 C55 H55C 110.7 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56A N27A C55A 71.3(8) . . ?
C56A N27A C26A 112.2(10) . . ?
C26A N27A C55A 146.8(11) . . ?
N27A C55A H55D 109.5 . . ?
N27A C55A H55E 109.5 . . ?
N27A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
N27A C56A H56D 110.6 . . ?
N27A C56A H56E 110.3 . . ?
N27A C56A H56F 107.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C52 C26A H26C 108.3 . . ?
C52 C26A H26D 108.3 . . ?
N27A C26A C52 115.8(9) . . ?
N27A C26A H26C 108.3 . . ?
N27A C26A H26D 108.3 . . ?
H26C C26A H26D 107.4 . . ?

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 C4 C35 C34 -178.5(4) . . . . ?
N1 C5 C36 C37 176.9(4) . . . . ?
N1 C28 C29 C30 179.5(4) . . . . ?
N1 C28 C33 C32 -179.5(4) . . . . ?
C50 C49 C6 C51 -179.8(3) . . . . ?
C50 C49 C6 C37 -3.1(5) . . . . ?
C50 C5 C36 C37 -2.4(6) . . . . ?
C49 C50 C5 N1 -178.2(3) . . . . ?
C49 C50 C5 C36 1.1(5) . . . . ?
C49 C6 C51 C8 -136.5(4) . . . . ?
C49 C6 C51 C21 49.9(5) . . . . ?
C49 C6 C37 C36 1.8(5) . . . . ?
C47 C12 C17 C46 -2.2(5) . . . . ?
N5 C12 C17 C46 176.2(3) . . . . ?
N5 C13 C14 C15 179.0(4) . . . . ?
N5 C13 C44 C45 179.6(4) . . . . ?
N5 C38 C39 C40 179.9(4) . . . . ?
N5 C38 C43 C42 177.7(4) . . . . ?
C46 C10 C11 C47 -1.2(6) . . . . ?
C7 C8 C9 C10 -159.1(3) . . . . ?
C7 C8 C9 C18 12.8(5) . . . . ?
C7 C20 C25 O2 172.4(4) . . . . ?
C7 C20 C25 N48 -7.8(6) . . . . ?
C7 C23 C24 O1 173.0(4) . . . . ?
C7 C23 C24 N48 -8.0(5) . . . . ?
N48 C52 C26 N27 -179.7(7) . . . . ?
N48 C52 C26A N27A 172.4(7) . . . . ?
C1 C2 C3 C4 -1.3(7) . . . . ?
C1 C34 C35 C4 -0.6(7) . . . . ?
C2 C1 C34 C35 -0.9(8) . . . . ?
C2 C3 C4 N1 179.4(4) . . . . ?
C2 C3 C4 C35 -0.1(6) . . . . ?
C3 C4 C35 C34 1.0(7) . . . . ?
C4 N1 C5 C50 142.8(4) . . . . ?
C4 N1 C5 C36 -36.5(6) . . . . ?
C4 N1 C28 C29 134.9(4) . . . . ?
C4 N1 C28 C33 -45.5(6) . . . . ?
C5 N1 C4 C3 144.8(4) . . . . ?
C5 N1 C4 C35 -35.7(6) . . . . ?
C5 N1 C28 C29 -51.3(5) . . . . ?
C5 N1 C28 C33 128.3(4) . . . . ?
C5 C50 C49 C6 1.7(5) . . . . ?
C5 C36 C37 C6 1.0(6) . . . . ?
C6 C51 C8 C7 -163.2(3) . . . . ?
C6 C51 C8 C9 17.4(5) . . . . ?
C6 C51 C21 C22 170.6(3) . . . . ?
C51 C6 C37 C36 178.5(3) . . . . ?
C51 C8 C9 C10 20.3(5) . . . . ?
C51 C8 C9 C18 -167.7(3) . . . . ?
C51 C21 C22 C23 -4.2(6) . . . . ?
C8 C7 C20 C19 3.1(6) . . . . ?
C8 C7 C20 C25 -175.6(4) . . . . ?
C8 C7 C23 C22 3.6(5) . . . . ?
C8 C7 C23 C24 -176.5(3) . . . . ?
C8 C51 C21 C22 -3.2(5) . . . . ?
C8 C9 C10 C46 44.5(5) . . . . ?
C8 C9 C10 C11 -140.4(4) . . . . ?
C8 C9 C18 C19 -4.9(6) . . . . ?
C9 C10 C11 C47 -176.4(4) . . . . ?
C9 C18 C19 C20 -4.4(6) . . . . ?
C10 C46 C17 C12 2.1(6) . . . . ?
C10 C9 C18 C19 167.4(4) . . . . ?
C11 C47 C12 N5 -177.7(4) . . . . ?
C11 C47 C12 C17 0.7(6) . . . . ?
C12 C47 C11 C10 1.0(6) . . . . ?
C12 N5 C13 C14 133.7(4) . . . . ?
C12 N5 C13 C44 -46.5(6) . . . . ?
C12 N5 C38 C39 -41.0(6) . . . . ?
C12 N5 C38 C43 140.3(4) . . . . ?
C13 N5 C12 C47 150.6(4) . . . . ?
C13 N5 C12 C17 -27.8(5) . . . . ?
C13 N5 C38 C39 135.3(4) . . . . ?
C13 N5 C38 C43 -43.3(6) . . . . ?
C13 C14 C15 C16 1.7(8) . . . . ?
C13 C44 C45 C16 1.1(7) . . . . ?
C14 C13 C44 C45 -0.7(6) . . . . ?
C14 C15 C16 C45 -1.2(9) . . . . ?
C15 C16 C45 C44 -0.2(8) . . . . ?
C17 C46 C10 C9 174.9(3) . . . . ?
C17 C46 C10 C11 -0.4(5) . . . . ?
C18 C9 C10 C46 -127.5(4) . . . . ?
C18 C9 C10 C11 47.5(5) . . . . ?
C18 C19 C20 C7 5.3(6) . . . . ?
C18 C19 C20 C25 -176.0(4) . . . . ?
C19 C20 C25 O2 -6.3(7) . . . . ?
C19 C20 C25 N48 173.5(4) . . . . ?
C20 C7 C8 C51 168.6(3) . . . . ?
C20 C7 C8 C9 -12.0(5) . . . . ?
C20 C7 C23 C22 -175.6(4) . . . . ?
C20 C7 C23 C24 4.3(5) . . . . ?
C21 C51 C8 C7 10.4(5) . . . . ?
C21 C51 C8 C9 -169.0(3) . . . . ?
C21 C22 C23 C7 4.0(6) . . . . ?
C21 C22 C23 C24 -176.0(4) . . . . ?
C22 C23 C24 O1 -7.0(6) . . . . ?
C22 C23 C24 N48 172.0(4) . . . . ?
C23 C7 C8 C51 -10.7(5) . . . . ?
C23 C7 C8 C9 168.8(3) . . . . ?
C23 C7 C20 C19 -177.7(4) . . . . ?
C23 C7 C20 C25 3.7(6) . . . . ?
C24 N48 C25 O2 -176.2(4) . . . . ?
C24 N48 C25 C20 4.0(6) . . . . ?
C24 N48 C52 C26 79.6(6) . . . . ?
C24 N48 C52 C26A -114.0(6) . . . . ?
C25 N48 C24 O1 -177.3(4) . . . . ?
C25 N48 C24 C23 3.7(6) . . . . ?
C25 N48 C52 C26 -96.5(6) . . . . ?
C25 N48 C52 C26A 69.9(7) . . . . ?
C52 N48 C24 O1 6.8(6) . . . . ?
C52 N48 C24 C23 -172.2(4) . . . . ?
C52 N48 C25 O2 -0.3(7) . . . . ?
C52 N48 C25 C20 179.9(4) . . . . ?
C52 C26 N27 C56 -162.8(9) . . . . ?
C52 C26 N27 C55 83.2(13) . . . . ?
C28 N1 C4 C3 -41.6(6) . . . . ?
C28 N1 C4 C35 137.9(4) . . . . ?
C28 N1 C5 C50 -30.8(5) . . . . ?
C28 N1 C5 C36 149.9(4) . . . . ?
C28 C29 C30 C31 0.5(6) . . . . ?
C29 C28 C33 C32 0.1(7) . . . . ?
C29 C30 C31 C32 -0.8(8) . . . . ?
C30 C31 C32 C33 0.8(9) . . . . ?
C31 C32 C33 C28 -0.4(8) . . . . ?
C33 C28 C29 C30 -0.1(6) . . . . ?
C34 C1 C2 C3 1.8(8) . . . . ?
C37 C6 C51 C8 46.9(5) . . . . ?
C37 C6 C51 C21 -126.7(4) . . . . ?
C38 N5 C12 C47 -33.1(6) . . . . ?
C38 N5 C12 C17 148.5(4) . . . . ?
C38 N5 C13 C14 -42.6(6) . . . . ?
C38 N5 C13 C44 137.1(4) . . . . ?
C38 C39 C40 C41 2.2(8) . . . . ?
C39 C38 C43 C42 -1.0(7) . . . . ?
C39 C40 C41 C42 -0.6(10) . . . . ?
C40 C41 C42 C43 -1.8(11) . . . . ?
C41 C42 C43 C38 2.6(9) . . . . ?
C43 C38 C39 C40 -1.4(7) . . . . ?
C44 C13 C14 C15 -0.7(7) . . . . ?
C26 N27 C56 C55 -76.7(10) . . . 3_786 ?
C55 N27 C56 C55 41.0(17) . . . 3_786 ?
C55A N27A C26A C52 -178.5(13) . . . . ?
C56A N27A C26A C52 92.0(14) . . . . ?

_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 0.057 0.250 87.6 8.2 '1 H2O'
2 0.000 -0.057 0.750 87.6 8.2 '1 H2O'
3 0.500 0.500 0.000 23.2 0.0 ?
4 0.500 0.500 0.500 23.2 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'
