# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_cu_linqin_x87_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2425999'
loop_
_audit_author_name
_audit_author_address
SFX-ANT
;East China Unviersity of Science and Technology
China
;
_audit_update_record             
;
2025-02-21 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_audit_creation_date             2025-01-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H50 N2 O5'
_chemical_formula_sum            'C69 H50 N2 O5'
_chemical_formula_weight         987.11
_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'
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                   13.7579(4)
_cell_length_b                   14.1304(5)
_cell_length_c                   17.6010(6)
_cell_angle_alpha                88.443(2)
_cell_angle_beta                 75.156(2)
_cell_angle_gamma                66.642(2)
_cell_volume                     3025.77(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14138
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.606
_diffrn_ambient_temperature      298.19
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6149
_reflns_number_total             9663
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.00093(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         9663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0890P)²+0.6952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1881
_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:
 C68(H68), C4(H4), C7(H7), C10(H10), C13(H13), C14(H14), C17(H17), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
 C42(H42), C44(H44), C45(H45), C49(H49), C50(H50), C53(H53), C56(H56), C57(H57),
  C58(H58), C59(H59), C61(H61), C63(H63), C64(H64), C65(H65), C66(H66)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C46(H46A,H46B,H46C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.28281(19) 0.17738(18) 0.45839(13) 0.0627(6) Uani 1 1 d . . . . .
O2 O 0.45042(16) 0.24243(17) 0.64493(12) 0.0558(6) Uani 1 1 d . . . . .
O3 O -0.4784(2) 0.4177(2) 1.12775(15) 0.0850(8) Uani 1 1 d . . . . .
N2 N -0.0629(2) 0.30496(17) 0.91822(14) 0.0443(6) Uani 1 1 d . . . . .
C3 C 0.2359(2) 0.49550(19) 0.73046(16) 0.0388(6) Uani 1 1 d . . . . .
N4 N 0.37711(19) 0.66144(16) 0.64130(14) 0.0449(6) Uani 1 1 d . . . . .
O5 O 0.82905(19) 0.41923(18) 0.55854(16) 0.0729(7) Uani 1 1 d . . . . .
C6 C 0.2529(2) 0.32664(19) 0.66983(16) 0.0375(6) Uani 1 1 d . . . . .
O7 O 0.6263(2) 0.1848(2) 0.85186(16) 0.0895(9) Uani 1 1 d . . . . .
C1 C -0.5652(3) 0.4075(4) 1.1058(3) 0.1025(15) Uani 1 1 d . . . . .
H1A H -0.576580 0.444057 1.059904 0.154 Uiso 1 1 calc R U . . .
H1B H -0.630947 0.435743 1.148304 0.154 Uiso 1 1 calc R U . . .
H1C H -0.547255 0.335592 1.094081 0.154 Uiso 1 1 calc R U . . .
C2 C -0.3787(3) 0.3878(2) 1.07312(18) 0.0562(8) Uani 1 1 d . . . . .
C68 C -0.3528(3) 0.3400(3) 0.9999(2) 0.0591(8) Uani 1 1 d . . . . .
H68 H -0.404929 0.324523 0.984424 0.071 Uiso 1 1 calc R U . . .
C4 C -0.2502(3) 0.3145(2) 0.94898(18) 0.0529(8) Uani 1 1 d . . . . .
H4 H -0.234277 0.282230 0.899276 0.063 Uiso 1 1 calc R U . . .
C5 C -0.1704(2) 0.3356(2) 0.97005(16) 0.0427(7) Uani 1 1 d . . . . .
C69 C -0.0166(2) 0.3759(2) 0.88865(16) 0.0406(6) Uani 1 1 d . . . . .
C7 C 0.0902(2) 0.3392(2) 0.83929(16) 0.0410(6) Uani 1 1 d . . . . .
H7 H 0.132704 0.268414 0.829556 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1322(2) 0.40876(19) 0.80512(16) 0.0393(6) Uani 1 1 d . . . . .
C9 C 0.2422(2) 0.38472(18) 0.74506(16) 0.0378(6) Uani 1 1 d . . . . .
C10 C 0.3159(2) 0.52367(19) 0.68514(15) 0.0384(6) Uani 1 1 d . . . . .
H10 H 0.382033 0.473576 0.655767 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2967(2) 0.6292(2) 0.68363(16) 0.0405(6) Uani 1 1 d . . . . .
C12 C 0.4919(2) 0.5953(2) 0.61860(17) 0.0416(7) Uani 1 1 d . . . . .
C13 C 0.5554(3) 0.5994(2) 0.54514(18) 0.0487(7) Uani 1 1 d . . . . .
H13 H 0.522022 0.641387 0.509593 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6677(3) 0.5422(2) 0.52315(19) 0.0524(8) Uani 1 1 d . . . . .
H14 H 0.709437 0.546238 0.473403 0.063 Uiso 1 1 calc R U . . .
C15 C 0.7175(3) 0.4793(2) 0.5752(2) 0.0518(8) Uani 1 1 d . . . . .
C16 C 0.8947(3) 0.4292(4) 0.4850(3) 0.1047(16) Uani 1 1 d . . . . .
H16A H 0.871029 0.410458 0.443166 0.157 Uiso 1 1 calc R U . . .
H16B H 0.970202 0.384323 0.479960 0.157 Uiso 1 1 calc R U . . .
H16C H 0.887511 0.499504 0.482124 0.157 Uiso 1 1 calc R U . . .
C17 C 0.5434(3) 0.5305(2) 0.67051(18) 0.0504(7) Uani 1 1 d . . . . .
H17 H 0.501980 0.526318 0.720343 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6555(3) 0.4724(2) 0.6484(2) 0.0573(8) Uani 1 1 d . . . . .
H18 H 0.689048 0.428579 0.682985 0.069 Uiso 1 1 calc R U . . .
C19 C 0.1940(2) 0.7018(2) 0.72542(18) 0.0485(7) Uani 1 1 d . . . . .
H19 H 0.179171 0.771788 0.722815 0.058 Uiso 1 1 calc R U . . .
C20 C 0.1141(2) 0.6730(2) 0.77032(18) 0.0499(8) Uani 1 1 d . . . . .
H20 H 0.046450 0.723091 0.797682 0.060 Uiso 1 1 calc R U . . .
C21 C 0.1349(2) 0.5687(2) 0.77458(16) 0.0407(6) Uani 1 1 d . . . . .
C22 C 0.0710(2) 0.5152(2) 0.82081(17) 0.0421(6) Uani 1 1 d . . . . .
C23 C -0.0328(3) 0.5518(2) 0.87164(19) 0.0520(8) Uani 1 1 d . . . . .
H23 H -0.073270 0.622632 0.883293 0.062 Uiso 1 1 calc R U . . .
C24 C -0.0774(2) 0.4828(2) 0.90566(18) 0.0495(7) Uani 1 1 d . . . . .
H24 H -0.147774 0.507708 0.939776 0.059 Uiso 1 1 calc R U . . .
C25 C -0.0088(2) 0.1998(2) 0.88502(17) 0.0433(7) Uani 1 1 d . . . . .
C26 C 0.0484(3) 0.1243(2) 0.92880(19) 0.0503(7) Uani 1 1 d . . . . .
C27 C 0.0999(3) 0.0184(2) 0.8978(2) 0.0592(9) Uani 1 1 d . . . . .
C28 C 0.0931(3) -0.0064(2) 0.8254(2) 0.0634(9) Uani 1 1 d . . . . .
H28 H 0.125177 -0.075518 0.806014 0.076 Uiso 1 1 calc R U . . .
C29 C 0.0396(3) 0.0684(3) 0.7793(2) 0.0564(8) Uani 1 1 d . . . . .
C30 C 0.0377(3) 0.0431(3) 0.7023(2) 0.0750(11) Uani 1 1 d . . . . .
H30 H 0.069852 -0.025778 0.682196 0.090 Uiso 1 1 calc R U . . .
C31 C -0.0097(3) 0.1172(4) 0.6582(2) 0.0799(12) Uani 1 1 d . . . . .
H31 H -0.009084 0.098999 0.607627 0.096 Uiso 1 1 calc R U . . .
C32 C -0.0606(3) 0.2225(3) 0.6873(2) 0.0717(10) Uani 1 1 d . . . . .
H32 H -0.092630 0.272677 0.655662 0.086 Uiso 1 1 calc R U . . .
C33 C -0.0632(3) 0.2508(3) 0.76056(19) 0.0561(8) Uani 1 1 d . . . . .
H33 H -0.098369 0.320259 0.779306 0.067 Uiso 1 1 calc R U . . .
C34 C -0.0123(2) 0.1753(2) 0.80974(18) 0.0471(7) Uani 1 1 d . . . . .
C35 C 0.1578(3) -0.0588(3) 0.9438(3) 0.0753(11) Uani 1 1 d . . . . .
H35 H 0.190453 -0.128153 0.925057 0.090 Uiso 1 1 calc R U . . .
C36 C 0.1648(4) -0.0306(4) 1.0137(3) 0.0896(13) Uani 1 1 d . . . . .
H36 H 0.203180 -0.080946 1.042646 0.108 Uiso 1 1 calc R U . . .
C37 C 0.1157(4) 0.0727(3) 1.0439(3) 0.0834(12) Uani 1 1 d . . . . .
H37 H 0.122145 0.089978 1.092443 0.100 Uiso 1 1 calc R U . . .
C38 C 0.0588(3) 0.1482(3) 1.0038(2) 0.0640(9) Uani 1 1 d . . . . .
H38 H 0.026050 0.216433 1.025396 0.077 Uiso 1 1 calc R U . . .
C39 C -0.2993(3) 0.4087(3) 1.09561(19) 0.0650(9) Uani 1 1 d . . . . .
H39 H -0.315772 0.440860 1.145443 0.078 Uiso 1 1 calc R U . . .
C40 C -0.1966(3) 0.3825(3) 1.04504(18) 0.0588(8) Uani 1 1 d . . . . .
H40 H -0.143953 0.396323 1.061233 0.071 Uiso 1 1 calc R U . . .
C41 C 0.3548(2) 0.2620(2) 0.62321(16) 0.0382(6) Uani 1 1 d . . . . .
C42 C 0.3699(2) 0.2108(2) 0.55190(17) 0.0440(7) Uani 1 1 d . . . . .
H42 H 0.439985 0.168111 0.522133 0.053 Uiso 1 1 calc R U . . .
C43 C 0.2789(3) 0.2247(2) 0.52638(17) 0.0451(7) Uani 1 1 d . . . . .
C44 C 0.1761(3) 0.2861(2) 0.57195(18) 0.0502(7) Uani 1 1 d . . . . .
H44 H 0.114583 0.293902 0.555325 0.060 Uiso 1 1 calc R U . . .
C45 C 0.1631(2) 0.3365(2) 0.64220(18) 0.0481(7) Uani 1 1 d . . . . .
H45 H 0.092663 0.378082 0.671991 0.058 Uiso 1 1 calc R U . . .
C46 C 0.3873(3) 0.1164(3) 0.4079(2) 0.0877(13) Uani 1 1 d . . . . .
H46A H 0.425870 0.159516 0.388562 0.132 Uiso 1 1 calc R U . . .
H46B H 0.378320 0.084347 0.364287 0.132 Uiso 1 1 calc R U . . .
H46C H 0.428623 0.063882 0.436648 0.132 Uiso 1 1 calc R U . . .
C47 C 0.4395(2) 0.2618(2) 0.72394(17) 0.0432(7) Uani 1 1 d . . . . .
C48 C 0.3420(2) 0.3241(2) 0.77503(16) 0.0409(6) Uani 1 1 d . . . . .
C49 C 0.3433(3) 0.3358(3) 0.85291(19) 0.0581(8) Uani 1 1 d . . . . .
H49 H 0.278487 0.376710 0.889774 0.070 Uiso 1 1 calc R U . . .
C50 C 0.4382(3) 0.2883(3) 0.8770(2) 0.0750(11) Uani 1 1 d . . . . .
H50 H 0.436636 0.297399 0.929529 0.090 Uiso 1 1 calc R U . . .
C51 C 0.5355(3) 0.2274(3) 0.8233(2) 0.0632(9) Uani 1 1 d . . . . .
C52 C 0.7260(3) 0.1207(4) 0.7981(3) 0.1047(17) Uani 1 1 d . . . . .
H52A H 0.719064 0.060933 0.779823 0.157 Uiso 1 1 calc R U . . .
H52B H 0.784072 0.099280 0.823888 0.157 Uiso 1 1 calc R U . . .
H52C H 0.742815 0.158427 0.754041 0.157 Uiso 1 1 calc R U . . .
C53 C 0.5373(3) 0.2117(2) 0.7461(2) 0.0568(8) Uani 1 1 d . . . . .
H53 H 0.601567 0.169022 0.709680 0.068 Uiso 1 1 calc R U . . .
C54 C 0.3490(2) 0.7689(2) 0.62887(18) 0.0443(7) Uani 1 1 d . . . . .
C55 C 0.3081(2) 0.8076(2) 0.56368(18) 0.0452(7) Uani 1 1 d . . . . .
C56 C 0.2921(3) 0.7454(2) 0.5098(2) 0.0573(8) Uani 1 1 d . . . . .
H56 H 0.311095 0.675382 0.516289 0.069 Uiso 1 1 calc R U . . .
C57 C 0.2497(3) 0.7866(3) 0.4495(2) 0.0685(10) Uani 1 1 d . . . . .
H57 H 0.238330 0.744875 0.415683 0.082 Uiso 1 1 calc R U . . .
C58 C 0.2224(3) 0.8915(3) 0.4372(2) 0.0695(10) Uani 1 1 d . . . . .
H58 H 0.193974 0.918633 0.395047 0.083 Uiso 1 1 calc R U . . .
C59 C 0.2373(3) 0.9532(3) 0.4861(2) 0.0636(9) Uani 1 1 d . . . . .
H59 H 0.218233 1.022738 0.477560 0.076 Uiso 1 1 calc R U . . .
C60 C 0.2815(2) 0.9139(2) 0.55042(19) 0.0498(7) Uani 1 1 d . . . . .
C61 C 0.2968(3) 0.9765(2) 0.6019(2) 0.0568(8) Uani 1 1 d . . . . .
H61 H 0.279978 1.045622 0.592586 0.068 Uiso 1 1 calc R U . . .
C62 C 0.3363(3) 0.9396(2) 0.6667(2) 0.0534(8) Uani 1 1 d . . . . .
C63 C 0.3498(3) 1.0045(3) 0.7196(2) 0.0704(10) Uani 1 1 d . . . . .
H63 H 0.332807 1.073700 0.710667 0.084 Uiso 1 1 calc R U . . .
C64 C 0.3866(4) 0.9672(3) 0.7823(3) 0.0853(13) Uani 1 1 d . . . . .
H64 H 0.395617 1.010626 0.816234 0.102 Uiso 1 1 calc R U . . .
C65 C 0.4120(4) 0.8622(3) 0.7974(2) 0.0785(11) Uani 1 1 d . . . . .
H65 H 0.436528 0.837651 0.841561 0.094 Uiso 1 1 calc R U . . .
C66 C 0.4010(3) 0.7973(3) 0.7486(2) 0.0617(9) Uani 1 1 d . . . . .
H66 H 0.418508 0.728614 0.759312 0.074 Uiso 1 1 calc R U . . .
C67 C 0.3630(2) 0.8326(2) 0.68096(18) 0.0478(7) 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 C43 1.365(3) . ?
O1 C46 1.416(4) . ?
O2 C41 1.384(3) . ?
O2 C47 1.383(3) . ?
O3 C1 1.405(5) . ?
O3 C2 1.367(4) . ?
N2 C5 1.424(4) . ?
N2 C69 1.411(3) . ?
N2 C25 1.432(3) . ?
C3 C9 1.551(3) . ?
C3 C10 1.373(4) . ?
C3 C21 1.398(4) . ?
N4 C11 1.396(3) . ?
N4 C12 1.433(4) . ?
N4 C54 1.436(3) . ?
O5 C15 1.382(4) . ?
O5 C16 1.415(5) . ?
C6 C9 1.521(4) . ?
C6 C41 1.382(4) . ?
C6 C45 1.396(4) . ?
O7 C51 1.372(4) . ?
O7 C52 1.413(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C68 1.365(4) . ?
C2 C39 1.386(5) . ?
C68 H68 0.9300 . ?
C68 C4 1.375(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(4) . ?
C5 C40 1.388(4) . ?
C69 C7 1.397(4) . ?
C69 C24 1.401(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(4) . ?
C8 C9 1.522(4) . ?
C8 C22 1.395(4) . ?
C9 C48 1.520(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.408(3) . ?
C11 C19 1.396(4) . ?
C12 C13 1.377(4) . ?
C12 C17 1.396(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(4) . ?
C15 C18 1.375(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.375(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(4) . ?
C21 C22 1.461(4) . ?
C22 C23 1.376(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.396(4) . ?
C25 C34 1.397(4) . ?
C26 C27 1.430(4) . ?
C26 C38 1.427(4) . ?
C27 C28 1.367(5) . ?
C27 C35 1.440(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.399(5) . ?
C29 C30 1.420(5) . ?
C29 C34 1.439(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.341(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.414(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.348(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.430(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.341(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.395(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.352(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.373(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.392(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(4) . ?
C43 C44 1.371(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.379(4) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.368(4) . ?
C47 C53 1.401(4) . ?
C48 C49 1.391(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.382(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.381(5) . ?
C51 C53 1.375(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53 0.9300 . ?
C54 C55 1.409(4) . ?
C54 C67 1.400(4) . ?
C55 C56 1.423(4) . ?
C55 C60 1.426(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.349(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.404(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.347(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.418(4) . ?
C60 C61 1.393(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.389(4) . ?
C62 C63 1.418(5) . ?
C62 C67 1.439(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.341(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.418(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.350(5) . ?
C66 H66 0.9300 . ?
C66 C67 1.420(4) . ?

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
C43 O1 C46 118.1(3) . . ?
C47 O2 C41 116.8(2) . . ?
C2 O3 C1 118.5(3) . . ?
C5 N2 C25 117.1(2) . . ?
C69 N2 C5 123.0(2) . . ?
C69 N2 C25 119.0(2) . . ?
C10 C3 C9 128.0(2) . . ?
C10 C3 C21 121.9(2) . . ?
C21 C3 C9 110.0(2) . . ?
C11 N4 C12 123.2(2) . . ?
C11 N4 C54 120.0(2) . . ?
C12 N4 C54 116.2(2) . . ?
C15 O5 C16 116.8(3) . . ?
C41 C6 C9 120.9(2) . . ?
C41 C6 C45 115.8(3) . . ?
C45 C6 C9 123.3(2) . . ?
C51 O7 C52 117.2(3) . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C39 115.9(3) . . ?
C68 C2 O3 125.3(3) . . ?
C68 C2 C39 118.8(3) . . ?
C2 C68 H68 119.7 . . ?
C2 C68 C4 120.6(3) . . ?
C4 C68 H68 119.7 . . ?
C68 C4 H4 119.3 . . ?
C68 C4 C5 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 N2 121.0(3) . . ?
C4 C5 C40 117.7(3) . . ?
C40 C5 N2 121.1(3) . . ?
C7 C69 N2 119.4(2) . . ?
C7 C69 C24 119.5(2) . . ?
C24 C69 N2 121.1(3) . . ?
C69 C7 H7 120.3 . . ?
C8 C7 C69 119.4(2) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 127.4(2) . . ?
C7 C8 C22 121.2(3) . . ?
C22 C8 C9 111.3(2) . . ?
C6 C9 C3 111.6(2) . . ?
C6 C9 C8 112.1(2) . . ?
C8 C9 C3 100.8(2) . . ?
C48 C9 C3 109.5(2) . . ?
C48 C9 C6 108.1(2) . . ?
C48 C9 C8 114.6(2) . . ?
C3 C10 H10 120.3 . . ?
C3 C10 C11 119.3(2) . . ?
C11 C10 H10 120.3 . . ?
N4 C11 C10 121.5(2) . . ?
N4 C11 C19 120.3(2) . . ?
C19 C11 C10 118.2(3) . . ?
C13 C12 N4 119.6(3) . . ?
C13 C12 C17 118.4(3) . . ?
C17 C12 N4 121.9(3) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.3(3) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 O5 123.8(3) . . ?
C18 C15 O5 116.1(3) . . ?
C18 C15 C14 120.0(3) . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17 119.8 . . ?
C18 C17 C12 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C15 C18 C17 120.1(3) . . ?
C15 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C11 C19 H19 119.0 . . ?
C20 C19 C11 122.1(3) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C3 C21 C22 109.1(2) . . ?
C20 C21 C3 118.7(3) . . ?
C20 C21 C22 132.1(3) . . ?
C8 C22 C21 108.7(2) . . ?
C23 C22 C8 119.6(3) . . ?
C23 C22 C21 131.6(3) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C69 C24 H24 119.9 . . ?
C23 C24 C69 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 N2 118.6(3) . . ?
C26 C25 C34 121.6(3) . . ?
C34 C25 N2 119.7(3) . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 C38 122.8(3) . . ?
C38 C26 C27 117.8(3) . . ?
C26 C27 C35 118.9(3) . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 C35 122.1(3) . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.5(3) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 122.4(3) . . ?
C28 C29 C34 119.0(3) . . ?
C30 C29 C34 118.6(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(4) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.7(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C25 C34 C29 118.3(3) . . ?
C25 C34 C33 123.6(3) . . ?
C33 C34 C29 118.1(3) . . ?
C27 C35 H35 120.0 . . ?
C36 C35 C27 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.4(4) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.1(4) . . ?
C38 C37 H37 119.4 . . ?
C26 C38 H38 119.6 . . ?
C37 C38 C26 120.8(4) . . ?
C37 C38 H38 119.6 . . ?
C2 C39 H39 119.7 . . ?
C40 C39 C2 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C5 C40 H40 119.6 . . ?
C39 C40 C5 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
O2 C41 C42 114.8(2) . . ?
C6 C41 O2 121.9(2) . . ?
C6 C41 C42 123.3(3) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 C41 118.6(3) . . ?
C43 C42 H42 120.7 . . ?
O1 C43 C42 124.1(3) . . ?
O1 C43 C44 116.0(3) . . ?
C44 C43 C42 119.8(3) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(3) . . ?
C45 C44 H44 119.7 . . ?
C6 C45 H45 119.1 . . ?
C44 C45 C6 121.8(3) . . ?
C44 C45 H45 119.1 . . ?
O1 C46 H46A 109.5 . . ?
O1 C46 H46B 109.5 . . ?
O1 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O2 C47 C53 113.6(3) . . ?
C48 C47 O2 122.7(3) . . ?
C48 C47 C53 123.7(3) . . ?
C47 C48 C9 120.6(2) . . ?
C47 C48 C49 116.3(3) . . ?
C49 C48 C9 122.8(3) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 C48 121.8(3) . . ?
C50 C49 H49 119.1 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(3) . . ?
C51 C50 H50 119.9 . . ?
O7 C51 C50 116.4(3) . . ?
O7 C51 C53 123.7(3) . . ?
C53 C51 C50 120.0(3) . . ?
O7 C52 H52A 109.5 . . ?
O7 C52 H52B 109.5 . . ?
O7 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C53 H53 120.9 . . ?
C51 C53 C47 118.1(3) . . ?
C51 C53 H53 120.9 . . ?
C55 C54 N4 118.7(2) . . ?
C67 C54 N4 119.8(3) . . ?
C67 C54 C55 121.5(2) . . ?
C54 C55 C56 123.1(3) . . ?
C54 C55 C60 118.9(3) . . ?
C56 C55 C60 118.0(3) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.0(3) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C58 120.8(3) . . ?
C58 C57 H57 119.6 . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(3) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C60 121.1(3) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 C55 118.7(3) . . ?
C61 C60 C55 119.3(3) . . ?
C61 C60 C59 121.9(3) . . ?
C60 C61 H61 118.8 . . ?
C62 C61 C60 122.4(3) . . ?
C62 C61 H61 118.8 . . ?
C61 C62 C63 121.9(3) . . ?
C61 C62 C67 118.9(3) . . ?
C63 C62 C67 119.2(3) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.8(3) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.5(3) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 119.6 . . ?
C66 C65 C64 120.9(4) . . ?
C66 C65 H65 119.6 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 120.9(3) . . ?
C67 C66 H66 119.5 . . ?
C54 C67 C62 119.0(3) . . ?
C54 C67 C66 123.2(3) . . ?
C66 C67 C62 117.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C43 C44 C45 179.3(3) . . . . ?
O2 C41 C42 C43 179.1(2) . . . . ?
O2 C47 C48 C9 -6.4(4) . . . . ?
O2 C47 C48 C49 179.6(3) . . . . ?
O2 C47 C53 C51 178.9(3) . . . . ?
O3 C2 C68 C4 179.1(3) . . . . ?
O3 C2 C39 C40 -179.6(3) . . . . ?
N2 C5 C40 C39 -177.8(3) . . . . ?
N2 C69 C7 C8 174.6(2) . . . . ?
N2 C69 C24 C23 -175.7(3) . . . . ?
N2 C25 C26 C27 177.9(3) . . . . ?
N2 C25 C26 C38 -2.6(4) . . . . ?
N2 C25 C34 C29 -177.8(2) . . . . ?
N2 C25 C34 C33 3.4(4) . . . . ?
C3 C9 C48 C47 -94.6(3) . . . . ?
C3 C9 C48 C49 79.0(3) . . . . ?
C3 C10 C11 N4 177.1(2) . . . . ?
C3 C10 C11 C19 -3.3(4) . . . . ?
C3 C21 C22 C8 -0.2(3) . . . . ?
C3 C21 C22 C23 -178.6(3) . . . . ?
N4 C11 C19 C20 -177.4(3) . . . . ?
N4 C12 C13 C14 175.4(3) . . . . ?
N4 C12 C17 C18 -176.0(3) . . . . ?
N4 C54 C55 C56 0.7(4) . . . . ?
N4 C54 C55 C60 -179.1(3) . . . . ?
N4 C54 C67 C62 178.8(3) . . . . ?
N4 C54 C67 C66 -2.1(4) . . . . ?
O5 C15 C18 C17 179.4(3) . . . . ?
C6 C9 C48 C47 27.1(3) . . . . ?
C6 C9 C48 C49 -159.2(3) . . . . ?
C6 C41 C42 C43 -0.3(4) . . . . ?
O7 C51 C53 C47 -178.4(3) . . . . ?
C1 O3 C2 C68 -6.0(5) . . . . ?
C1 O3 C2 C39 174.1(4) . . . . ?
C2 C68 C4 C5 0.4(5) . . . . ?
C2 C39 C40 C5 0.8(5) . . . . ?
C68 C2 C39 C40 0.5(5) . . . . ?
C68 C4 C5 N2 177.3(3) . . . . ?
C68 C4 C5 C40 0.8(5) . . . . ?
C4 C5 C40 C39 -1.4(5) . . . . ?
C5 N2 C69 C7 178.8(3) . . . . ?
C5 N2 C69 C24 -3.6(4) . . . . ?
C5 N2 C25 C26 -84.6(3) . . . . ?
C5 N2 C25 C34 96.6(3) . . . . ?
C69 N2 C5 C4 119.6(3) . . . . ?
C69 N2 C5 C40 -64.1(4) . . . . ?
C69 N2 C25 C26 105.8(3) . . . . ?
C69 N2 C25 C34 -73.0(3) . . . . ?
C69 C7 C8 C9 -174.8(3) . . . . ?
C69 C7 C8 C22 1.9(4) . . . . ?
C7 C69 C24 C23 2.0(4) . . . . ?
C7 C8 C9 C3 178.6(3) . . . . ?
C7 C8 C9 C6 59.8(4) . . . . ?
C7 C8 C9 C48 -63.9(4) . . . . ?
C7 C8 C22 C21 -178.1(2) . . . . ?
C7 C8 C22 C23 0.4(4) . . . . ?
C8 C9 C48 C47 153.0(2) . . . . ?
C8 C9 C48 C49 -33.4(4) . . . . ?
C8 C22 C23 C24 -1.6(5) . . . . ?
C9 C3 C10 C11 -175.7(3) . . . . ?
C9 C3 C21 C20 179.1(2) . . . . ?
C9 C3 C21 C22 1.3(3) . . . . ?
C9 C6 C41 O2 3.9(4) . . . . ?
C9 C6 C41 C42 -176.8(2) . . . . ?
C9 C6 C45 C44 177.1(2) . . . . ?
C9 C8 C22 C21 -1.0(3) . . . . ?
C9 C8 C22 C23 177.6(3) . . . . ?
C9 C48 C49 C50 -173.0(3) . . . . ?
C10 C3 C9 C6 -65.7(3) . . . . ?
C10 C3 C9 C8 175.1(3) . . . . ?
C10 C3 C9 C48 53.9(4) . . . . ?
C10 C3 C21 C20 2.0(4) . . . . ?
C10 C3 C21 C22 -175.8(2) . . . . ?
C10 C11 C19 C20 3.0(4) . . . . ?
C11 N4 C12 C13 139.9(3) . . . . ?
C11 N4 C12 C17 -43.8(4) . . . . ?
C11 N4 C54 C55 -86.3(3) . . . . ?
C11 N4 C54 C67 93.9(3) . . . . ?
C11 C19 C20 C21 -0.2(5) . . . . ?
C12 N4 C11 C10 -21.0(4) . . . . ?
C12 N4 C11 C19 159.4(3) . . . . ?
C12 N4 C54 C55 102.6(3) . . . . ?
C12 N4 C54 C67 -77.2(3) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C12 C17 C18 C15 1.0(5) . . . . ?
C13 C12 C17 C18 0.3(4) . . . . ?
C13 C14 C15 O5 179.9(3) . . . . ?
C13 C14 C15 C18 0.9(5) . . . . ?
C14 C15 C18 C17 -1.6(5) . . . . ?
C16 O5 C15 C14 3.9(5) . . . . ?
C16 O5 C15 C18 -177.1(3) . . . . ?
C17 C12 C13 C14 -1.0(4) . . . . ?
C19 C20 C21 C3 -2.3(4) . . . . ?
C19 C20 C21 C22 174.9(3) . . . . ?
C20 C21 C22 C8 -177.6(3) . . . . ?
C20 C21 C22 C23 4.1(6) . . . . ?
C21 C3 C9 C6 117.4(3) . . . . ?
C21 C3 C9 C8 -1.8(3) . . . . ?
C21 C3 C9 C48 -122.9(3) . . . . ?
C21 C3 C10 C11 0.8(4) . . . . ?
C21 C22 C23 C24 176.6(3) . . . . ?
C22 C8 C9 C3 1.6(3) . . . . ?
C22 C8 C9 C6 -117.2(2) . . . . ?
C22 C8 C9 C48 119.1(2) . . . . ?
C22 C23 C24 C69 0.4(5) . . . . ?
C24 C69 C7 C8 -3.1(4) . . . . ?
C25 N2 C5 C4 -49.6(4) . . . . ?
C25 N2 C5 C40 126.8(3) . . . . ?
C25 N2 C69 C7 -12.3(4) . . . . ?
C25 N2 C69 C24 165.4(3) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C25 C26 C27 C35 -179.5(3) . . . . ?
C25 C26 C38 C37 -179.4(3) . . . . ?
C26 C25 C34 C29 3.4(4) . . . . ?
C26 C25 C34 C33 -175.4(3) . . . . ?
C26 C27 C28 C29 1.5(5) . . . . ?
C26 C27 C35 C36 -1.4(5) . . . . ?
C27 C26 C38 C37 0.1(5) . . . . ?
C27 C28 C29 C30 176.5(3) . . . . ?
C27 C28 C29 C34 -1.3(5) . . . . ?
C27 C35 C36 C37 0.8(6) . . . . ?
C28 C27 C35 C36 178.3(4) . . . . ?
C28 C29 C30 C31 -176.7(4) . . . . ?
C28 C29 C34 C25 -1.1(4) . . . . ?
C28 C29 C34 C33 177.8(3) . . . . ?
C29 C30 C31 C32 -0.9(6) . . . . ?
C30 C29 C34 C25 -179.0(3) . . . . ?
C30 C29 C34 C33 -0.1(4) . . . . ?
C30 C31 C32 C33 -0.4(6) . . . . ?
C31 C32 C33 C34 1.4(5) . . . . ?
C32 C33 C34 C25 177.7(3) . . . . ?
C32 C33 C34 C29 -1.1(4) . . . . ?
C34 C25 C26 C27 -3.3(4) . . . . ?
C34 C25 C26 C38 176.2(3) . . . . ?
C34 C29 C30 C31 1.1(5) . . . . ?
C35 C27 C28 C29 -178.2(3) . . . . ?
C35 C36 C37 C38 0.3(7) . . . . ?
C36 C37 C38 C26 -0.7(6) . . . . ?
C38 C26 C27 C28 -178.7(3) . . . . ?
C38 C26 C27 C35 1.0(4) . . . . ?
C39 C2 C68 C4 -1.0(5) . . . . ?
C41 O2 C47 C48 -18.9(4) . . . . ?
C41 O2 C47 C53 161.1(3) . . . . ?
C41 C6 C9 C3 94.6(3) . . . . ?
C41 C6 C9 C8 -153.2(2) . . . . ?
C41 C6 C9 C48 -25.9(3) . . . . ?
C41 C6 C45 C44 -1.2(4) . . . . ?
C41 C42 C43 O1 -178.8(2) . . . . ?
C41 C42 C43 C44 -1.4(4) . . . . ?
C42 C43 C44 C45 1.7(4) . . . . ?
C43 C44 C45 C6 -0.4(4) . . . . ?
C45 C6 C9 C3 -83.6(3) . . . . ?
C45 C6 C9 C8 28.6(3) . . . . ?
C45 C6 C9 C48 155.9(2) . . . . ?
C45 C6 C41 O2 -177.7(2) . . . . ?
C45 C6 C41 C42 1.5(4) . . . . ?
C46 O1 C43 C42 -5.0(5) . . . . ?
C46 O1 C43 C44 177.6(3) . . . . ?
C47 O2 C41 C6 20.1(4) . . . . ?
C47 O2 C41 C42 -159.3(2) . . . . ?
C47 C48 C49 C50 0.9(5) . . . . ?
C48 C47 C53 C51 -1.1(5) . . . . ?
C48 C49 C50 C51 0.1(6) . . . . ?
C49 C50 C51 O7 178.7(3) . . . . ?
C49 C50 C51 C53 -1.7(6) . . . . ?
C50 C51 C53 C47 2.1(5) . . . . ?
C52 O7 C51 C50 178.9(4) . . . . ?
C52 O7 C51 C53 -0.6(6) . . . . ?
C53 C47 C48 C9 173.6(3) . . . . ?
C53 C47 C48 C49 -0.4(4) . . . . ?
C54 N4 C11 C10 168.5(3) . . . . ?
C54 N4 C11 C19 -11.0(4) . . . . ?
C54 N4 C12 C13 -49.3(4) . . . . ?
C54 N4 C12 C17 126.9(3) . . . . ?
C54 C55 C56 C57 178.0(3) . . . . ?
C54 C55 C60 C59 -178.1(3) . . . . ?
C54 C55 C60 C61 0.2(4) . . . . ?
C55 C54 C67 C62 -0.9(4) . . . . ?
C55 C54 C67 C66 178.2(3) . . . . ?
C55 C56 C57 C58 1.4(5) . . . . ?
C55 C60 C61 C62 -0.6(5) . . . . ?
C56 C55 C60 C59 2.0(4) . . . . ?
C56 C55 C60 C61 -179.7(3) . . . . ?
C56 C57 C58 C59 -0.7(6) . . . . ?
C57 C58 C59 C60 0.6(6) . . . . ?
C58 C59 C60 C55 -1.3(5) . . . . ?
C58 C59 C60 C61 -179.6(3) . . . . ?
C59 C60 C61 C62 177.6(3) . . . . ?
C60 C55 C56 C57 -2.1(5) . . . . ?
C60 C61 C62 C63 -178.9(3) . . . . ?
C60 C61 C62 C67 0.3(5) . . . . ?
C61 C62 C63 C64 179.1(4) . . . . ?
C61 C62 C67 C54 0.4(4) . . . . ?
C61 C62 C67 C66 -178.7(3) . . . . ?
C62 C63 C64 C65 -0.6(6) . . . . ?
C63 C62 C67 C54 179.7(3) . . . . ?
C63 C62 C67 C66 0.5(5) . . . . ?
C63 C64 C65 C66 0.9(7) . . . . ?
C64 C65 C66 C67 -0.4(6) . . . . ?
C65 C66 C67 C54 -179.3(3) . . . . ?
C65 C66 C67 C62 -0.3(5) . . . . ?
C67 C54 C55 C56 -179.5(3) . . . . ?
C67 C54 C55 C60 0.6(4) . . . . ?
C67 C62 C63 C64 -0.1(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 -0.330 0.000 0.830 678.1 148.7 ?
2 0.352 0.622 0.186 10.0 0.0 ?
3 0.648 0.378 0.814 10.0 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'
