# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1562397'
loop_
_audit_author_name
_audit_author_address
'Moqi LIU'
;JiaMuSi University
China
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;
_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H12 O8, 2.5(C10 H8 N2)'
_chemical_formula_sum            'C40 H32 N5 O8'
_chemical_formula_weight         710.70
_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      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                   7.7292(5)
_cell_length_b                   14.6301(10)
_cell_length_c                   16.7639(8)
_cell_angle_alpha                113.404(6)
_cell_angle_beta                 92.846(5)
_cell_angle_gamma                96.827(6)
_cell_volume                     1717.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1964
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.2410
_cell_measurement_theta_min      3.1510
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12742
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.806
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1213
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  80.00   1.00   10.00    --   16.65  37.00 -90.00   82
  2  ω    -16.00  23.00   1.00   10.00    --  -17.43 -99.00-120.00   39
  3  ω    -37.00  45.00   1.00   10.00    --   16.65 -77.00   0.00   82
  4  ω     -2.00  84.00   1.00   10.00    --   16.65  57.00 120.00   86
  5  ω     35.00  65.00   1.00   10.00    --   16.65 178.00   0.00   30
  6  ω    -51.00  35.00   1.00   10.00    --   16.65 -57.00 120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3256
_reflns_number_total             6386
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0054(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6386
_refine_ls_number_restraints     301
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      1.052
_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)+(0.0439P)²+0.6926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1680
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O5AA-O4AA
 0.85 with sigma of 0.01
 C37A-N5 \\sim N5-C38
 with sigma of 0.02
 C37A-N5 \\sim N5-C38A
 with sigma of 0.02
 C39A-C40 \\sim C37A-C36A \\sim N5-C37A \\sim N5-C38A \\sim C39A-C38A \\sim
C36A-C40
 with sigma of 0.01
 C7B-C8B \\sim C7A-C8A \\sim C9-C8B \\sim C9-C8A
 with sigma of 0.01
 C7A-C1 \\sim C7B-C1
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C36 \\sim C36A \\sim C37 \\sim C37A \\sim C38 \\sim C38A \\sim C39 \\sim C39A:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
O4AA \\sim C8A \\sim C7B \\sim C7A \\sim C8B: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(O4AA) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C7B)
\\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C36, C37, C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36A, C37A, C38A, C39A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=
 Sof(H39A)=1-FVAR(1)
 Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=FVAR(1)
 Sof(C8B)=Sof(H8B)=Sof(C7B)=Sof(H7B)=Sof(O5AA)=Sof(H5AA)=1-FVAR(2)
 Sof(C8A)=Sof(H8A)=Sof(C7A)=Sof(H7A)=Sof(O4AA)=Sof(H4AA)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C8A(H8A), C7A(H7A), C8B(H8B), C7B(H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C6(H6), C12(H12), C14(H14), C16(H16), C17(H17), C19(H19), C20(H20),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
  C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C36A(H36A), C37(H37),
 C37A(H37A), C38(H38), C38A(H38A), C39(H39), C39A(H39A)
6.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3), O7(H7), O8(H8), O4AA(H4AA), O5AA(H5AA)
;
_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 0.1445(3) 0.7904(2) 0.86065(18) 0.0609(8) Uani 1 1 d . . . . .
H1 H 0.062006 0.822053 0.865488 0.091 Uiso 1 1 calc GR . . . .
O2 O 0.3693(3) 0.6616(2) 0.80220(18) 0.0555(7) Uani 1 1 d . . . . .
H2 H 0.451734 0.631457 0.784133 0.083 Uiso 1 1 calc GR . . . .
O3 O 0.5576(4) 0.6579(2) 0.67200(19) 0.0665(8) Uani 1 1 d . . . . .
H3 H 0.606072 0.660249 0.630302 0.100 Uiso 1 1 calc GR . . . .
O4 O 0.2607(4) 0.89714(17) 0.56520(16) 0.0589(8) Uani 1 1 d . . . . .
O6 O 0.4381(4) 1.19725(19) 0.69119(17) 0.0739(9) Uani 1 1 d . . . . .
O7 O 0.0902(4) 0.9365(2) 0.30684(16) 0.0628(8) Uani 1 1 d . . . . .
H7 H 0.053807 0.876288 0.290306 0.094 Uiso 1 1 calc GR . . . .
O8 O 0.3393(5) 1.21970(19) 0.55220(18) 0.0747(9) Uani 1 1 d . . . . .
H8 H 0.380660 1.236111 0.602789 0.112 Uiso 1 1 calc GR . . . .
C1 C 0.3140(5) 0.8650(3) 0.6909(2) 0.0472(10) Uani 1 1 d D . . . .
C2 C 0.2157(5) 0.8631(3) 0.7570(2) 0.0499(10) Uani 1 1 d . . . . .
H2A H 0.135737 0.907859 0.776613 0.060 Uiso 1 1 calc R . . . .
C3 C 0.2349(4) 0.7952(3) 0.7943(2) 0.0422(9) Uani 1 1 d . . . . .
C4 C 0.3526(4) 0.7281(3) 0.7642(2) 0.0403(9) Uani 1 1 d . . . . .
C5 C 0.4497(5) 0.7278(3) 0.6967(2) 0.0455(9) Uani 1 1 d . . . . .
C6 C 0.4300(5) 0.7972(3) 0.6610(2) 0.0502(10) Uani 1 1 d . . . . .
H6 H 0.495846 0.797921 0.616230 0.060 Uiso 1 1 calc R . . . .
C9 C 0.3814(5) 1.1059(3) 0.6518(2) 0.0574(11) Uani 1 1 d D . . . .
C10 C 0.3045(4) 1.0615(2) 0.5637(2) 0.0422(9) Uani 1 1 d . . . . .
C11 C 0.2473(5) 0.9577(3) 0.5217(2) 0.0443(9) Uani 1 1 d . . . . .
C12 C 0.1779(5) 0.9134(3) 0.4365(2) 0.0491(10) Uani 1 1 d . . . . .
H12 H 0.144073 0.844027 0.409063 0.059 Uiso 1 1 calc R . . . .
C13 C 0.1583(5) 0.9741(3) 0.3911(2) 0.0473(10) Uani 1 1 d . . . . .
C14 C 0.2115(5) 1.0765(3) 0.4301(2) 0.0502(10) Uani 1 1 d . . . . .
H14 H 0.197368 1.116000 0.399091 0.060 Uiso 1 1 calc R . . . .
C15 C 0.2851(5) 1.1195(3) 0.5148(2) 0.0485(10) Uani 1 1 d . . . . .
N1 N 0.7677(5) 0.6356(3) 0.5459(2) 0.0584(9) Uani 1 1 d . . . . .
N2 N 1.3553(5) 0.4647(3) 0.2258(2) 0.0654(10) Uani 1 1 d . . . . .
C16 C 0.7124(6) 0.5662(3) 0.4668(3) 0.0615(11) Uani 1 1 d . . . . .
H16 H 0.594212 0.538962 0.454244 0.074 Uiso 1 1 calc R . . . .
C17 C 0.8209(5) 0.5323(3) 0.4022(3) 0.0532(10) Uani 1 1 d . . . . .
H17 H 0.775582 0.483031 0.347588 0.064 Uiso 1 1 calc R . . . .
C18 C 0.9967(5) 0.5710(3) 0.4180(2) 0.0441(9) Uani 1 1 d . . . . .
C19 C 1.0522(5) 0.6446(3) 0.5003(3) 0.0612(11) Uani 1 1 d . . . . .
H19 H 1.168949 0.674610 0.514528 0.073 Uiso 1 1 calc R . . . .
C20 C 0.9348(6) 0.6734(3) 0.5613(3) 0.0650(12) Uani 1 1 d . . . . .
H20 H 0.975956 0.722526 0.616675 0.078 Uiso 1 1 calc R . . . .
C21 C 1.1187(5) 0.5354(3) 0.3508(2) 0.0438(9) Uani 1 1 d . . . . .
C22 C 1.2805(5) 0.5923(3) 0.3562(3) 0.0596(11) Uani 1 1 d . . . . .
H22 H 1.313789 0.655190 0.401983 0.072 Uiso 1 1 calc R . . . .
C23 C 1.3900(6) 0.5538(3) 0.2928(3) 0.0674(12) Uani 1 1 d . . . . .
H23 H 1.496508 0.593383 0.297278 0.081 Uiso 1 1 calc R . . . .
C24 C 1.1992(6) 0.4123(3) 0.2208(3) 0.0609(11) Uani 1 1 d . . . . .
H24 H 1.168686 0.350203 0.173768 0.073 Uiso 1 1 calc R . . . .
C25 C 1.0804(5) 0.4437(3) 0.2803(3) 0.0527(10) Uani 1 1 d . . . . .
H25 H 0.973749 0.402962 0.273146 0.063 Uiso 1 1 calc R . . . .
N3 N -0.1340(4) 0.8900(3) 0.9045(2) 0.0671(10) Uani 1 1 d . . . . .
C26 C -0.2348(6) 0.9309(4) 0.8668(3) 0.0723(13) Uani 1 1 d . . . . .
H26 H -0.208299 0.929689 0.812941 0.087 Uiso 1 1 calc R . . . .
C27 C -0.3771(5) 0.9754(3) 0.9013(3) 0.0615(11) Uani 1 1 d . . . . .
H27 H -0.441082 1.004542 0.871829 0.074 Uiso 1 1 calc R . . . .
C28 C -0.4237(5) 0.9762(3) 0.9802(2) 0.0452(9) Uani 1 1 d . . . . .
C29 C -0.3211(5) 0.9338(3) 1.0199(3) 0.0612(11) Uani 1 1 d . . . . .
H29 H -0.345624 0.933028 1.073389 0.073 Uiso 1 1 calc R . . . .
C30 C -0.1796(6) 0.8916(3) 0.9802(3) 0.0725(13) Uani 1 1 d . . . . .
H30 H -0.112304 0.862650 1.008585 0.087 Uiso 1 1 calc R . . . .
N4 N 0.3874(6) 1.7365(3) 1.1082(3) 0.0964(15) Uani 1 1 d . . . . .
N5 N 0.0501(5) 1.2559(3) 0.7806(2) 0.0745(11) Uani 1 1 d D . . . .
C40 C 0.1863(6) 1.4442(3) 0.9106(3) 0.0610(12) Uani 1 1 d D . . . .
C31 C 0.3223(7) 1.7246(4) 1.0296(3) 0.0974(18) Uani 1 1 d . . . . .
H31 H 0.322572 1.781461 1.017625 0.117 Uiso 1 1 calc R . . . .
C32 C 0.2540(6) 1.6317(3) 0.9645(3) 0.0773(15) Uani 1 1 d . . . . .
H32 H 0.208174 1.627167 0.910532 0.093 Uiso 1 1 calc R . . . .
C33 C 0.2539(6) 1.5453(3) 0.9798(3) 0.0627(12) Uani 1 1 d . . . . .
C34 C 0.3194(7) 1.5583(3) 1.0612(3) 0.0912(17) Uani 1 1 d . . . . .
H34 H 0.319428 1.502839 1.075273 0.109 Uiso 1 1 calc R . . . .
C35 C 0.3853(8) 1.6531(4) 1.1226(3) 0.1026(19) Uani 1 1 d . U . . .
H35 H 0.431034 1.659424 1.177263 0.123 Uiso 1 1 calc R . . . .
C36 C 0.1388(9) 1.3632(4) 0.9293(4) 0.0862(18) Uani 0.875(6) 1 d . U P A 1
H36 H 0.151262 1.369333 0.986765 0.103 Uiso 0.875(6) 1 calc R . P A 1
C36A C 0.230(6) 1.3569(16) 0.911(3) 0.080(3) Uani 0.125(6) 1 d D U P A 2
H36A H 0.309099 1.360745 0.956099 0.096 Uiso 0.125(6) 1 calc R . P A 2
C37 C 0.0714(9) 1.2708(5) 0.8619(4) 0.0901(18) Uani 0.875(6) 1 d . U P A 1
H37 H 0.039712 1.216343 0.876283 0.108 Uiso 0.875(6) 1 calc R . P A 1
C37A C 0.165(5) 1.264(3) 0.8479(19) 0.080(3) Uani 0.125(6) 1 d D U P A 2
H37A H 0.199608 1.206940 0.851039 0.096 Uiso 0.125(6) 1 calc R . P A 2
C38 C 0.0985(8) 1.3363(4) 0.7622(3) 0.0764(17) Uani 0.875(6) 1 d D U P A 1
H38 H 0.084856 1.327860 0.704168 0.092 Uiso 0.875(6) 1 calc R . P A 1
C38A C -0.042(4) 1.3323(14) 0.792(2) 0.082(3) Uani 0.125(6) 1 d D U P A 2
H38A H -0.151274 1.324654 0.762940 0.098 Uiso 0.125(6) 1 calc R . P A 2
C39 C 0.1670(8) 1.4300(4) 0.8244(3) 0.0680(15) Uani 0.875(6) 1 d . U P A 1
H39 H 0.199809 1.483095 0.808434 0.082 Uiso 0.875(6) 1 calc R . P A 1
C39A C 0.045(4) 1.421(2) 0.852(2) 0.078(3) Uani 0.125(6) 1 d D U P A 2
H39A H -0.001738 1.477306 0.851699 0.093 Uiso 0.125(6) 1 calc R . P A 2
C8A C 0.4202(10) 1.0343(4) 0.6943(4) 0.0415(16) Uani 0.707(11) 1 d D U P B 1
H8A H 0.531114 1.011034 0.675605 0.050 Uiso 0.707(11) 1 calc R . P B 1
C7A C 0.2776(10) 0.9435(4) 0.6569(5) 0.0432(17) Uani 0.707(11) 1 d D U P B 1
H7A H 0.165895 0.965422 0.675610 0.052 Uiso 0.707(11) 1 calc R . P B 1
C8B C 0.333(3) 1.0444(8) 0.7054(9) 0.046(3) Uani 0.293(11) 1 d D U P B 2
H8B H 0.205246 1.041715 0.704140 0.055 Uiso 0.293(11) 1 calc R . P B 2
O5A O 0.4406(14) 1.0807(11) 0.7836(10) 0.060(3) Uani 0.707(11) 1 d D U P B 1
H5A H 0.505278 1.134737 0.799344 0.091 Uiso 0.707(11) 1 calc GR . P B 1
C7B C 0.352(3) 0.9371(8) 0.6466(9) 0.043(3) Uani 0.293(11) 1 d D U P B 2
H7B H 0.476583 0.938322 0.637037 0.052 Uiso 0.293(11) 1 calc R . P B 2
O5B O 0.381(3) 1.076(3) 0.784(3) 0.050(5) Uani 0.293(11) 1 d D . P B 2
H5B H 0.409513 1.136991 0.804586 0.075 Uiso 0.293(11) 1 calc GR . P B 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 H1 0.8200 . ?
O1 C3 1.363(4) . ?
O2 H2 0.8200 . ?
O2 C4 1.372(4) . ?
O3 H3 0.8200 . ?
O3 C5 1.346(4) . ?
O4 C11 1.362(4) . ?
O4 C7A 1.404(8) . ?
O4 C7B 1.371(18) . ?
O6 C9 1.243(4) . ?
O7 H7 0.8200 . ?
O7 C13 1.347(4) . ?
O8 H8 0.8200 . ?
O8 C15 1.347(4) . ?
C1 C2 1.381(5) . ?
C1 C6 1.379(5) . ?
C1 C7A 1.518(5) . ?
C1 C7B 1.524(9) . ?
C2 H2A 0.9300 . ?
C2 C3 1.385(5) . ?
C3 C4 1.382(5) . ?
C4 C5 1.387(5) . ?
C5 C6 1.387(5) . ?
C6 H6 0.9300 . ?
C9 C10 1.420(5) . ?
C9 C8A 1.530(5) . ?
C9 C8B 1.534(8) . ?
C10 C11 1.399(4) . ?
C10 C15 1.408(5) . ?
C11 C12 1.361(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(5) . ?
C13 C14 1.375(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.365(5) . ?
N1 C16 1.321(5) . ?
N1 C20 1.313(5) . ?
N2 C23 1.326(5) . ?
N2 C24 1.330(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(5) . ?
C18 C19 1.377(5) . ?
C18 C21 1.479(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(5) . ?
C21 C25 1.377(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.370(5) . ?
C25 H25 0.9300 . ?
N3 C26 1.314(5) . ?
N3 C30 1.326(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(5) . ?
C28 C28 1.490(7) 2_477 ?
C28 C29 1.360(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(5) . ?
C30 H30 0.9300 . ?
N4 C31 1.323(5) . ?
N4 C35 1.333(6) . ?
N5 C37 1.290(6) . ?
N5 C37A 1.359(13) . ?
N5 C38 1.346(5) . ?
N5 C38A 1.348(13) . ?
C40 C33 1.483(5) . ?
C40 C36 1.357(6) . ?
C40 C36A 1.361(14) . ?
C40 C39 1.373(6) . ?
C40 C39A 1.354(14) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(5) . ?
C33 C34 1.364(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.392(7) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.359(14) . ?
C37 H37 0.9300 . ?
C37A H37A 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.373(6) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.353(14) . ?
C39 H39 0.9300 . ?
C39A H39A 0.9300 . ?
C8A H8A 0.9800 . ?
C8A C7A 1.515(6) . ?
C8A O5A 1.368(16) . ?
C7A H7A 0.9800 . ?
C8B H8B 0.9800 . ?
C8B C7B 1.518(8) . ?
C8B O5B 1.23(4) . ?
O5A H5A 0.8200 . ?
C7B H7B 0.9800 . ?
O5B H5B 0.8200 . ?

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
C3 O1 H1 109.5 . . ?
C4 O2 H2 109.5 . . ?
C5 O3 H3 109.5 . . ?
C11 O4 C7A 117.1(3) . . ?
C11 O4 C7B 118.7(4) . . ?
C13 O7 H7 109.5 . . ?
C15 O8 H8 109.5 . . ?
C2 C1 C7A 114.4(5) . . ?
C2 C1 C7B 135.3(6) . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 C7A 126.3(5) . . ?
C6 C1 C7B 104.5(7) . . ?
C1 C2 H2A 119.6 . . ?
C1 C2 C3 120.7(4) . . ?
C3 C2 H2A 119.6 . . ?
O1 C3 C2 123.8(3) . . ?
O1 C3 C4 116.9(3) . . ?
C4 C3 C2 119.3(3) . . ?
O2 C4 C3 118.3(3) . . ?
O2 C4 C5 121.1(3) . . ?
C3 C4 C5 120.6(3) . . ?
O3 C5 C4 115.2(3) . . ?
O3 C5 C6 125.7(3) . . ?
C4 C5 C6 119.1(4) . . ?
C1 C6 C5 120.8(4) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O6 C9 C10 123.3(3) . . ?
O6 C9 C8A 118.9(4) . . ?
O6 C9 C8B 118.6(6) . . ?
C10 C9 C8A 117.1(4) . . ?
C10 C9 C8B 114.7(7) . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 C15 117.5(3) . . ?
C15 C10 C9 121.6(3) . . ?
O4 C11 C10 120.6(3) . . ?
C12 C11 O4 117.6(3) . . ?
C12 C11 C10 121.8(3) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
O7 C13 C12 122.7(3) . . ?
O7 C13 C14 116.0(3) . . ?
C14 C13 C12 121.3(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.4 . . ?
O8 C15 C10 119.7(3) . . ?
O8 C15 C14 118.9(3) . . ?
C14 C15 C10 121.4(3) . . ?
C20 N1 C16 117.0(4) . . ?
C23 N2 C24 115.2(4) . . ?
N1 C16 H16 118.4 . . ?
N1 C16 C17 123.1(4) . . ?
C17 C16 H16 118.4 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C21 122.0(3) . . ?
C19 C18 C17 116.0(4) . . ?
C19 C18 C21 122.0(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.1 . . ?
N1 C20 C19 123.7(4) . . ?
N1 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
C22 C21 C18 121.7(3) . . ?
C25 C21 C18 121.9(3) . . ?
C25 C21 C22 116.4(4) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.9(4) . . ?
C23 C22 H22 120.5 . . ?
N2 C23 C22 125.0(4) . . ?
N2 C23 H23 117.5 . . ?
C22 C23 H23 117.5 . . ?
N2 C24 H24 117.8 . . ?
N2 C24 C25 124.4(4) . . ?
C25 C24 H24 117.8 . . ?
C21 C25 H25 120.0 . . ?
C24 C25 C21 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 N3 C30 115.2(4) . . ?
N3 C26 H26 117.6 . . ?
N3 C26 C27 124.8(4) . . ?
C27 C26 H26 117.6 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(4) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C28 121.0(4) . 2_477 ?
C29 C28 C27 116.5(4) . . ?
C29 C28 C28 122.4(4) . 2_477 ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(4) . . ?
C30 C29 H29 120.1 . . ?
N3 C30 C29 124.3(4) . . ?
N3 C30 H30 117.8 . . ?
C29 C30 H30 117.8 . . ?
C31 N4 C35 116.5(4) . . ?
C37 N5 C38 116.2(4) . . ?
C38A N5 C37A 118(2) . . ?
C36 C40 C33 122.1(4) . . ?
C36 C40 C39 117.5(4) . . ?
C36A C40 C33 123.8(17) . . ?
C39 C40 C33 120.4(4) . . ?
C39A C40 C33 125.9(16) . . ?
C39A C40 C36A 109(2) . . ?
N4 C31 H31 118.5 . . ?
N4 C31 C32 123.1(5) . . ?
C32 C31 H31 118.5 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C40 121.4(4) . . ?
C34 C33 C40 122.1(4) . . ?
C34 C33 C32 116.6(4) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(4) . . ?
C35 C34 H34 119.9 . . ?
N4 C35 C34 123.7(5) . . ?
N4 C35 H35 118.2 . . ?
C34 C35 H35 118.2 . . ?
C40 C36 H36 120.2 . . ?
C40 C36 C37 119.5(5) . . ?
C37 C36 H36 120.2 . . ?
C40 C36A H36A 118.3 . . ?
C37A C36A C40 123(3) . . ?
C37A C36A H36A 118.3 . . ?
N5 C37 C36 124.1(5) . . ?
N5 C37 H37 118.0 . . ?
C36 C37 H37 118.0 . . ?
N5 C37A H37A 120.1 . . ?
C36A C37A N5 120(3) . . ?
C36A C37A H37A 120.1 . . ?
N5 C38 H38 118.2 . . ?
N5 C38 C39 123.6(4) . . ?
C39 C38 H38 118.2 . . ?
N5 C38A H38A 124.0 . . ?
N5 C38A C39A 112(3) . . ?
C39A C38A H38A 124.0 . . ?
C40 C39 H39 120.5 . . ?
C38 C39 C40 119.0(4) . . ?
C38 C39 H39 120.5 . . ?
C40 C39A H39A 114.1 . . ?
C38A C39A C40 132(3) . . ?
C38A C39A H39A 114.1 . . ?
C9 C8A H8A 107.4 . . ?
C7A C8A C9 107.3(4) . . ?
C7A C8A H8A 107.4 . . ?
O5A C8A C9 112.6(8) . . ?
O5A C8A H8A 107.4 . . ?
O5A C8A C7A 114.3(7) . . ?
O4 C7A C1 107.8(5) . . ?
O4 C7A C8A 113.0(7) . . ?
O4 C7A H7A 108.4 . . ?
C1 C7A H7A 108.4 . . ?
C8A C7A C1 110.5(4) . . ?
C8A C7A H7A 108.4 . . ?
C9 C8B H8B 102.7 . . ?
C7B C8B C9 104.9(7) . . ?
C7B C8B H8B 102.7 . . ?
O5B C8B C9 122.4(19) . . ?
O5B C8B H8B 102.7 . . ?
O5B C8B C7B 118(2) . . ?
C8A O5A H5A 109.5 . . ?
O4 C7B C1 109.3(10) . . ?
O4 C7B C8B 116.5(15) . . ?
O4 C7B H7B 106.0 . . ?
C1 C7B H7B 106.0 . . ?
C8B C7B C1 112.2(8) . . ?
C8B C7B H7B 106.0 . . ?
C8B O5B H5B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C4 O2 0.5(5) . . . . ?
O1 C3 C4 C5 179.8(3) . . . . ?
O2 C4 C5 O3 0.5(5) . . . . ?
O2 C4 C5 C6 -179.3(3) . . . . ?
O3 C5 C6 C1 179.4(4) . . . . ?
O4 C11 C12 C13 178.3(3) . . . . ?
O6 C9 C10 C11 178.2(4) . . . . ?
O6 C9 C10 C15 -0.9(7) . . . . ?
O6 C9 C8A C7A 155.1(7) . . . . ?
O6 C9 C8A O5A 28.4(8) . . . . ?
O6 C9 C8B C7B -154.3(13) . . . . ?
O6 C9 C8B O5B -15(2) . . . . ?
O7 C13 C14 C15 -178.6(3) . . . . ?
C1 C2 C3 O1 178.8(3) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
C2 C1 C7A O4 -134.1(5) . . . . ?
C2 C1 C7A C8A 101.9(8) . . . . ?
C2 C1 C7B O4 -105.6(9) . . . . ?
C2 C1 C7B C8B 25(3) . . . . ?
C2 C3 C4 O2 -180.0(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C3 C4 C5 O3 -178.8(3) . . . . ?
C3 C4 C5 C6 1.4(5) . . . . ?
C4 C5 C6 C1 -0.9(5) . . . . ?
C6 C1 C2 C3 1.2(5) . . . . ?
C6 C1 C7A O4 44.5(6) . . . . ?
C6 C1 C7A C8A -79.5(9) . . . . ?
C6 C1 C7B O4 84.9(11) . . . . ?
C6 C1 C7B C8B -144.3(17) . . . . ?
C9 C10 C11 O4 1.5(6) . . . . ?
C9 C10 C11 C12 -178.1(4) . . . . ?
C9 C10 C15 O8 -0.5(6) . . . . ?
C9 C10 C15 C14 179.8(4) . . . . ?
C9 C8A C7A O4 54.9(9) . . . . ?
C9 C8A C7A C1 175.8(4) . . . . ?
C9 C8B C7B O4 -55(2) . . . . ?
C9 C8B C7B C1 178.3(9) . . . . ?
C10 C9 C8A C7A -34.0(9) . . . . ?
C10 C9 C8A O5A -160.6(6) . . . . ?
C10 C9 C8B C7B 45.7(19) . . . . ?
C10 C9 C8B O5B -175.6(19) . . . . ?
C10 C11 C12 C13 -2.1(6) . . . . ?
C11 O4 C7A C1 -172.7(4) . . . . ?
C11 O4 C7A C8A -50.2(8) . . . . ?
C11 O4 C7B C1 166.7(6) . . . . ?
C11 O4 C7B C8B 38.2(17) . . . . ?
C11 C10 C15 O8 -179.6(4) . . . . ?
C11 C10 C15 C14 0.8(6) . . . . ?
C11 C12 C13 O7 -179.7(4) . . . . ?
C11 C12 C13 C14 1.6(6) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C13 C14 C15 O8 179.0(4) . . . . ?
C13 C14 C15 C10 -1.3(6) . . . . ?
C15 C10 C11 O4 -179.5(3) . . . . ?
C15 C10 C11 C12 1.0(6) . . . . ?
N1 C16 C17 C18 -0.3(6) . . . . ?
N2 C24 C25 C21 0.5(6) . . . . ?
C16 N1 C20 C19 -0.2(6) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C16 C17 C18 C21 178.9(3) . . . . ?
C17 C18 C19 C20 1.3(6) . . . . ?
C17 C18 C21 C22 160.8(4) . . . . ?
C17 C18 C21 C25 -20.3(5) . . . . ?
C18 C19 C20 N1 -0.9(6) . . . . ?
C18 C21 C22 C23 178.4(3) . . . . ?
C18 C21 C25 C24 -178.2(3) . . . . ?
C19 C18 C21 C22 -19.5(5) . . . . ?
C19 C18 C21 C25 159.3(4) . . . . ?
C20 N1 C16 C17 0.8(6) . . . . ?
C21 C18 C19 C20 -178.3(3) . . . . ?
C21 C22 C23 N2 -0.8(7) . . . . ?
C22 C21 C25 C24 0.7(5) . . . . ?
C23 N2 C24 C25 -1.8(6) . . . . ?
C24 N2 C23 C22 1.9(6) . . . . ?
C25 C21 C22 C23 -0.6(5) . . . . ?
N3 C26 C27 C28 -1.7(7) . . . . ?
C26 N3 C30 C29 -0.8(7) . . . . ?
C26 C27 C28 C28 179.8(4) . . . 2_477 ?
C26 C27 C28 C29 1.3(6) . . . . ?
C27 C28 C29 C30 -0.8(6) . . . . ?
C28 C28 C29 C30 -179.3(4) 2_477 . . . ?
C28 C29 C30 N3 0.5(7) . . . . ?
C30 N3 C26 C27 1.4(7) . . . . ?
N4 C31 C32 C33 -0.9(9) . . . . ?
N5 C38 C39 C40 -0.7(9) . . . . ?
N5 C38A C39A C40 -13(6) . . . . ?
C40 C33 C34 C35 178.2(5) . . . . ?
C40 C36 C37 N5 0.0(11) . . . . ?
C40 C36A C37A N5 0(6) . . . . ?
C31 N4 C35 C34 -0.4(9) . . . . ?
C31 C32 C33 C40 -178.3(5) . . . . ?
C31 C32 C33 C34 1.6(8) . . . . ?
C32 C33 C34 C35 -1.7(8) . . . . ?
C33 C40 C36 C37 178.1(5) . . . . ?
C33 C40 C36A C37A 179(3) . . . . ?
C33 C40 C39 C38 -177.8(5) . . . . ?
C33 C40 C39A C38A -172(3) . . . . ?
C33 C34 C35 N4 1.2(10) . . . . ?
C35 N4 C31 C32 0.3(9) . . . . ?
C36 C40 C33 C32 -161.0(6) . . . . ?
C36 C40 C33 C34 19.1(8) . . . . ?
C36 C40 C39 C38 1.2(8) . . . . ?
C36A C40 C33 C32 159(2) . . . . ?
C36A C40 C33 C34 -21(2) . . . . ?
C36A C40 C39A C38A -6(5) . . . . ?
C37 N5 C38 C39 -0.1(9) . . . . ?
C37A N5 C38A C39A 27(4) . . . . ?
C38 N5 C37 C36 0.4(10) . . . . ?
C38A N5 C37A C36A -22(5) . . . . ?
C39 C40 C33 C32 17.9(7) . . . . ?
C39 C40 C33 C34 -161.9(5) . . . . ?
C39 C40 C36 C37 -0.9(9) . . . . ?
C39A C40 C33 C32 -38(2) . . . . ?
C39A C40 C33 C34 142(2) . . . . ?
C39A C40 C36A C37A 13(5) . . . . ?
C8A C9 C10 C11 7.7(6) . . . . ?
C8A C9 C10 C15 -171.4(5) . . . . ?
C7A O4 C11 C10 20.3(6) . . . . ?
C7A O4 C11 C12 -160.1(5) . . . . ?
C7A C1 C2 C3 180.0(3) . . . . ?
C7A C1 C6 C5 -179.0(4) . . . . ?
C8B C9 C10 C11 -22.8(9) . . . . ?
C8B C9 C10 C15 158.2(8) . . . . ?
O5A C8A C7A O4 -179.6(7) . . . . ?
O5A C8A C7A C1 -58.6(11) . . . . ?
C7B O4 C11 C10 -8.8(10) . . . . ?
C7B O4 C11 C12 170.8(9) . . . . ?
C7B C1 C2 C3 -167.1(11) . . . . ?
C7B C1 C6 C5 171.1(8) . . . . ?
O5B C8B C7B O4 164.5(15) . . . . ?
O5B C8B C7B C1 38(3) . . . . ?

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

data_tmp
_database_code_depnum_ccdc_archive 'CCDC 1815581'
loop_
_audit_author_name
_audit_author_address
'Moqi LIU'
;JiaMuSi University
China
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;
_audit_creation_date             2020-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C15 H12 O7), 3(C10 H8 N2)'
_chemical_formula_sum            'C60 H48 N6 O14'
_chemical_formula_weight         1077.04
_chemical_absolute_configuration unk
_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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.6073(4)
_cell_length_b                   8.4846(4)
_cell_length_c                   34.8953(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.014(4)
_cell_angle_gamma                90
_cell_volume                     2534.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3722
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8800
_cell_measurement_theta_min      3.6510
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            17976
_diffrn_reflns_point_group_measured_fraction_full 0.849
_diffrn_reflns_point_group_measured_fraction_max 0.716
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.909
_diffrn_reflns_theta_min         3.474
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073

_diffrn_source                   ?
_reflns_Friedel_coverage         0.532
_reflns_Friedel_fraction_full    0.678
_reflns_Friedel_fraction_max     0.532
_reflns_number_gt                6655
_reflns_number_total             9567
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.8(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         9567
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.040
_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)+(0.0550P)²+0.1492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1304
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.2(13)
 0.8(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 C24A-C23A \\sim C24B-C23B
 with sigma of 0.01
 C23B-C22 \\sim C23A-C22 \\sim C24A-C23A \\sim C24B-C23B
 with sigma of 0.01
 C24B-C25 \\sim C24A-C25
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C23B \\sim C23A: within 1.7A with sigma of 0.005 and sigma for terminal atoms
of 0.01 within 1.7A
C24B \\sim C24A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
5. Others
 Sof(H11A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=1-FVAR(1)
 Sof(H11)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8A), C23B(H23B), C24B(H24B), C23A(H23A), C24A(H24A)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C3(H3A), C6(H6A), C14(H14A), C41(H41), C42(H42), C44(H44), C5(H5A),
 C45(H45), C47(H47), C50(H50), C48(H48), C49(H49), C26(H26), C30(H30), C16(H16),
  C27(H27), C18(H18), C32(H32), C40(H40), C35(H35), C38(H38), C34(H34),
 C39(H39), C31(H31), C37(H37), C57(H57), C60(H60), C58(H58), C54(H54), C52(H52),
  C51(H51), C59(H59), C55(H55)
6.c Tetrahedral OH refined with riding coordinates:
 O11(H11), O11(H11A)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O1(H1), O6(H6), O5(H5), O2(H2), O14(H14), O9(H9), O8(H8), O13(H13)
;
_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
O7 O -0.9125(3) -0.9242(3) -0.07921(6) 0.0481(6) Uani 1 1 d . . . . .
O3 O -0.6142(3) -0.6286(4) -0.04762(7) 0.0603(8) Uani 1 1 d . . . . .
H3 H -0.629470 -0.612775 -0.025140 0.090 Uiso 1 1 calc R U . . .
C10 C -0.8043(4) -0.8097(5) -0.13378(9) 0.0454(9) Uani 1 1 d . . . . .
O4 O -0.6404(4) -0.5913(4) -0.12294(7) 0.0792(10) Uani 1 1 d . . . . .
C7 C -0.7849(4) -0.8565(5) -0.05454(9) 0.0419(8) Uani 1 1 d . . . . .
H7 H -0.691796 -0.921455 -0.056283 0.050 Uiso 1 1 calc R U . . .
C12 C -0.9752(4) -1.0377(5) -0.13979(10) 0.0529(10) Uani 1 1 d . . . . .
H12 H -1.034872 -1.113273 -0.128757 0.063 Uiso 1 1 calc R U . . .
C9 C -0.7248(5) -0.6921(5) -0.11015(9) 0.0486(9) Uani 1 1 d . . . . .
C15 C -0.7961(4) -0.8153(5) -0.17413(10) 0.0512(10) Uani 1 1 d . . . . .
C3 C -0.7404(4) -0.9588(4) 0.01302(9) 0.0398(8) Uani 1 1 d . . . . .
H3A H -0.655798 -1.014809 0.005479 0.048 Uiso 1 1 calc R U . . .
O1 O -0.9473(3) -0.8993(4) 0.09809(7) 0.0656(8) Uani 1 1 d . . . . .
H1 H -0.886392 -0.956868 0.111212 0.098 Uiso 1 1 calc R U . . .
O6 O -1.0402(4) -1.1529(5) -0.19997(8) 0.0848(11) Uani 1 1 d . . . . .
H6 H -1.017791 -1.151227 -0.222233 0.127 Uiso 1 1 calc R U . . .
O5 O -0.7129(4) -0.7064(4) -0.19114(7) 0.0781(10) Uani 1 1 d . . . . .
H5 H -0.675955 -0.642880 -0.174960 0.117 Uiso 1 1 calc R U . . .
C13 C -0.9633(5) -1.0362(6) -0.17968(10) 0.0561(11) Uani 1 1 d . . . . .
C11 C -0.8962(4) -0.9242(5) -0.11773(9) 0.0429(8) Uani 1 1 d . . . . .
C4 C -0.8292(4) -0.8665(4) -0.01386(9) 0.0368(8) Uani 1 1 d . . . . .
N3 N -0.0801(4) -0.4192(4) -0.47011(8) 0.0580(9) Uani 1 1 d . . . . .
C1 C -0.9048(4) -0.8912(4) 0.06172(9) 0.0422(8) Uani 1 1 d . . . . .
C8 C -0.7506(4) -0.6904(5) -0.06792(9) 0.0449(9) Uani 1 1 d . . . . .
H8A H -0.839242 -0.621679 -0.064174 0.054 Uiso 1 1 calc R U . . .
O2 O -0.6886(3) -1.0563(4) 0.07800(7) 0.0635(8) Uani 1 1 d . . . . .
H2 H -0.601081 -1.071041 0.071380 0.095 Uiso 1 1 calc R U . . .
C43 C -0.0462(4) -0.3376(5) -0.39219(10) 0.0479(9) Uani 1 1 d . . . . .
C2 C -0.7747(4) -0.9693(4) 0.05064(9) 0.0393(8) Uani 1 1 d . . . . .
C6 C -0.9946(4) -0.8010(5) 0.03495(10) 0.0524(10) Uani 1 1 d . . . . .
H6A H -1.081676 -0.748202 0.042152 0.063 Uiso 1 1 calc R U . . .
C14 C -0.8757(5) -0.9278(5) -0.19672(10) 0.0557(10) Uani 1 1 d . . . . .
H14A H -0.869886 -0.929984 -0.223179 0.067 Uiso 1 1 calc R U . . .
C46 C -0.0324(4) -0.2886(5) -0.35126(9) 0.0516(10) Uani 1 1 d . . . . .
N4 N -0.0090(5) -0.1920(5) -0.27438(9) 0.0747(11) Uani 1 1 d . . . . .
C41 C -0.1702(5) -0.4808(6) -0.44569(11) 0.0630(12) Uani 1 1 d . . . . .
H41 H -0.246306 -0.552913 -0.455044 0.076 Uiso 1 1 calc R U . . .
C42 C -0.1575(5) -0.4438(6) -0.40707(11) 0.0621(11) Uani 1 1 d . . . . .
H42 H -0.224046 -0.490585 -0.391051 0.075 Uiso 1 1 calc R U . . .
C44 C 0.0501(5) -0.2746(5) -0.41761(10) 0.0535(10) Uani 1 1 d . . . . .
H44 H 0.128638 -0.203832 -0.409020 0.064 Uiso 1 1 calc R U . . .
C5 C -0.9567(4) -0.7880(5) -0.00238(10) 0.0485(9) Uani 1 1 d . . . . .
H5A H -1.017737 -0.725737 -0.019971 0.058 Uiso 1 1 calc R U . . .
C45 C 0.0281(5) -0.3181(6) -0.45572(11) 0.0607(11) Uani 1 1 d . . . . .
H45 H 0.093147 -0.273817 -0.472467 0.073 Uiso 1 1 calc R U . . .
C47 C 0.1033(5) -0.2234(6) -0.33326(11) 0.0626(12) Uani 1 1 d . . . . .
H47 H 0.190367 -0.210622 -0.346649 0.075 Uiso 1 1 calc R U . . .
C50 C -0.1537(5) -0.3028(9) -0.32987(12) 0.096(2) Uani 1 1 d . . . . .
H50 H -0.247973 -0.345462 -0.340569 0.116 Uiso 1 1 calc R U . . .
C48 C 0.1083(6) -0.1773(6) -0.29499(11) 0.0700(13) Uani 1 1 d . . . . .
H48 H 0.200417 -0.133327 -0.283371 0.084 Uiso 1 1 calc R U . . .
C49 C -0.1363(6) -0.2531(9) -0.29180(13) 0.111(2) Uani 1 1 d . . . . .
H49 H -0.221497 -0.264138 -0.277695 0.133 Uiso 1 1 calc R U . . .
O12 O -0.6334(3) -0.5695(3) -0.42195(6) 0.0516(7) Uani 1 1 d . . . . .
O11 O -0.8752(4) -0.9146(4) -0.45153(7) 0.0659(8) Uani 1 1 d . . . . .
H11 H -0.885507 -0.904216 -0.475026 0.099 Uiso 0.827(10) 1 calc R U P A 1
H11A H -0.869444 -0.900761 -0.474599 0.099 Uiso 0.173(10) 1 calc R U P A 2
C20 C -0.7353(4) -0.6852(5) -0.36711(10) 0.0505(9) Uani 1 1 d . . . . .
O14 O -0.5446(4) -0.6116(4) -0.59587(7) 0.0722(9) Uani 1 1 d . . . . .
H14 H -0.602425 -0.544894 -0.606761 0.108 Uiso 1 1 calc R U . . .
C26 C -0.5195(5) -0.7515(5) -0.49784(11) 0.0542(10) Uani 1 1 d . . . . .
H26 H -0.453713 -0.815926 -0.481819 0.065 Uiso 1 1 calc R U . . .
C28 C -0.5826(4) -0.6332(5) -0.55937(10) 0.0460(9) Uani 1 1 d . . . . .
O9 O -0.5170(4) -0.3284(5) -0.30217(8) 0.0867(11) Uani 1 1 d . . . . .
H9 H -0.534480 -0.334913 -0.279573 0.130 Uiso 1 1 calc R U . . .
O8 O -0.8194(5) -0.7924(5) -0.30943(8) 0.0915(12) Uani 1 1 d . . . . .
H8 H -0.869635 -0.845972 -0.325908 0.137 Uiso 1 1 calc R U . . .
O10 O -0.8993(4) -0.9045(5) -0.37779(8) 0.0959(13) Uani 1 1 d . . . . .
C30 C -0.7434(4) -0.5898(4) -0.50845(10) 0.0463(9) Uani 1 1 d . . . . .
H30 H -0.830499 -0.543230 -0.499472 0.056 Uiso 1 1 calc R U . . .
O13 O -0.8017(4) -0.4713(4) -0.57159(8) 0.0704(9) Uani 1 1 d . . . . .
H13 H -0.889808 -0.462568 -0.564877 0.106 Uiso 1 1 calc R U . . .
C16 C -0.5750(5) -0.4509(5) -0.36176(10) 0.0573(11) Uani 1 1 d . . . . .
H16 H -0.519550 -0.373088 -0.373251 0.069 Uiso 1 1 calc R U . . .
C27 C -0.4877(5) -0.7263(6) -0.53515(11) 0.0582(11) Uani 1 1 d . . . . .
H27 H -0.400519 -0.773255 -0.543971 0.070 Uiso 1 1 calc R U . . .
C29 C -0.7137(4) -0.5641(4) -0.54604(10) 0.0413(8) Uani 1 1 d . . . . .
C21 C -0.6467(4) -0.5698(5) -0.38330(9) 0.0478(9) Uani 1 1 d . . . . .
C22 C -0.8228(5) -0.7982(6) -0.39088(11) 0.0630(12) Uani 1 1 d D . . . .
C18 C -0.6687(5) -0.5646(6) -0.30481(10) 0.0592(11) Uani 1 1 d . . . . .
H18 H -0.673646 -0.563018 -0.278314 0.071 Uiso 1 1 calc R U . . .
C36 C -0.7523(5) -0.2010(6) -0.76588(11) 0.0595(11) Uani 1 1 d . . . . .
C25 C -0.6467(4) -0.6832(5) -0.48384(10) 0.0451(9) Uani 1 1 d D . . . .
N2 N -0.8202(5) -0.0619(5) -0.83855(10) 0.0778(12) Uani 1 1 d . . . . .
C23B C -0.8296(6) -0.7717(7) -0.43437(11) 0.0462(15) Uani 0.827(10) 1 d D U P A
1
H23B H -0.906757 -0.690004 -0.442387 0.055 Uiso 0.827(10) 1 calc R U P A 1
C17 C -0.5867(5) -0.4485(6) -0.32220(11) 0.0601(12) Uani 1 1 d . . . . .
C32 C -0.8065(7) -0.2480(8) -0.69793(15) 0.107(2) Uani 1 1 d . . . . .
H32 H -0.892393 -0.181098 -0.701646 0.129 Uiso 1 1 calc R U . . .
C19 C -0.7414(5) -0.6798(6) -0.32658(10) 0.0590(11) Uani 1 1 d . . . . .
C24B C -0.6668(6) -0.7164(7) -0.44168(11) 0.0393(13) Uani 0.827(10) 1 d D U P A
1
H24B H -0.589938 -0.795337 -0.431683 0.047 Uiso 0.827(10) 1 calc R U P A 1
C40 C -0.8815(6) -0.1101(7) -0.77498(13) 0.0850(16) Uani 1 1 d . . . . .
H40 H -0.950519 -0.092497 -0.756634 0.102 Uiso 1 1 calc R U . . .
N1 N -0.6540(6) -0.4172(6) -0.65485(11) 0.0812(12) Uani 1 1 d . . . . .
C33 C -0.7177(5) -0.2747(6) -0.72744(12) 0.0626(12) Uani 1 1 d . . . . .
C35 C -0.5669(7) -0.4394(8) -0.68257(15) 0.0939(18) Uani 1 1 d . . . . .
H35 H -0.480135 -0.504410 -0.677634 0.113 Uiso 1 1 calc R U . . .
C38 C -0.6988(8) -0.1490(10) -0.83033(16) 0.118(3) Uani 1 1 d . . . . .
H38 H -0.632999 -0.165727 -0.849443 0.142 Uiso 1 1 calc R U . . .
C34 C -0.5936(6) -0.3738(8) -0.71867(14) 0.0917(17) Uani 1 1 d . . . . .
H34 H -0.526914 -0.396860 -0.737233 0.110 Uiso 1 1 calc R U . . .
C39 C -0.9111(6) -0.0435(7) -0.81131(13) 0.0850(16) Uani 1 1 d . . . . .
H39 H -1.000601 0.017527 -0.816496 0.102 Uiso 1 1 calc R U . . .
C31 C -0.7701(8) -0.3190(9) -0.66274(16) 0.112(2) Uani 1 1 d . . . . .
H31 H -0.832167 -0.295717 -0.643224 0.134 Uiso 1 1 calc R U . . .
C37 C -0.6596(7) -0.2200(9) -0.79443(16) 0.120(3) Uani 1 1 d . . . . .
H37 H -0.569395 -0.280505 -0.790226 0.144 Uiso 1 1 calc R U . . .
N6 N -0.4141(4) -0.0969(4) -0.03031(8) 0.0583(9) Uani 1 1 d . . . . .
C56 C -0.4795(4) -0.1578(5) -0.10872(10) 0.0508(10) Uani 1 1 d . . . . .
C53 C -0.5062(5) -0.1995(6) -0.15015(10) 0.0574(11) Uani 1 1 d . . . . .
N5 N -0.5484(5) -0.2880(6) -0.22752(9) 0.0805(12) Uani 1 1 d . . . . .
C57 C -0.5544(5) -0.2387(5) -0.08177(10) 0.0532(10) Uani 1 1 d . . . . .
H57 H -0.629003 -0.314892 -0.089389 0.064 Uiso 1 1 calc R U . . .
C60 C -0.3745(5) -0.0431(7) -0.09511(11) 0.0719(13) Uani 1 1 d . . . . .
H60 H -0.323966 0.016774 -0.112370 0.086 Uiso 1 1 calc R U . . .
C58 C -0.5169(5) -0.2048(5) -0.04354(11) 0.0574(11) Uani 1 1 d . . . . .
H58 H -0.567208 -0.261539 -0.025663 0.069 Uiso 1 1 calc R U . . .
C54 C -0.3912(6) -0.1777(10) -0.17405(13) 0.111(3) Uani 1 1 d . . . . .
H54 H -0.296085 -0.133048 -0.164705 0.134 Uiso 1 1 calc R U . . .
C52 C -0.6427(5) -0.2649(6) -0.16639(11) 0.0626(12) Uani 1 1 d . . . . .
H52 H -0.725046 -0.280647 -0.151568 0.075 Uiso 1 1 calc R U . . .
C51 C -0.6582(6) -0.3074(6) -0.20452(12) 0.0687(12) Uani 1 1 d . . . . .
H51 H -0.752026 -0.352618 -0.214681 0.082 Uiso 1 1 calc R U . . .
C59 C -0.3441(5) -0.0165(7) -0.05609(12) 0.0691(13) Uani 1 1 d . . . . .
H59 H -0.271759 0.060589 -0.047576 0.083 Uiso 1 1 calc R U . . .
C55 C -0.4185(6) -0.2228(11) -0.21195(14) 0.128(3) Uani 1 1 d . . . . .
H55 H -0.339381 -0.205939 -0.227699 0.153 Uiso 1 1 calc R U . . .
C23A C -0.764(3) -0.824(2) -0.4304(5) 0.046(4) Uani 0.173(10) 1 d D U P A 2
H23A H -0.667158 -0.885060 -0.426597 0.055 Uiso 0.173(10) 1 calc R U P A 2
C24A C -0.725(3) -0.663(2) -0.4467(5) 0.038(5) Uani 0.173(10) 1 d D U P A 2
H24A H -0.823573 -0.607426 -0.453365 0.046 Uiso 0.173(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
O7 C7 1.442(4) . ?
O7 C11 1.366(4) . ?
O3 H3 0.8200 . ?
O3 C8 1.408(4) . ?
C10 C9 1.424(5) . ?
C10 C15 1.418(5) . ?
C10 C11 1.405(5) . ?
O4 C9 1.235(4) . ?
C7 H7 0.9800 . ?
C7 C4 1.511(4) . ?
C7 C8 1.523(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.407(5) . ?
C12 C11 1.369(5) . ?
C9 C8 1.513(5) . ?
C15 O5 1.345(5) . ?
C15 C14 1.374(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.389(4) . ?
C3 C2 1.378(4) . ?
O1 H1 0.8200 . ?
O1 C1 1.359(4) . ?
O6 H6 0.8200 . ?
O6 C13 1.349(5) . ?
O5 H5 0.8200 . ?
C13 C14 1.365(6) . ?
C4 C5 1.378(5) . ?
N3 C41 1.319(5) . ?
N3 C45 1.325(5) . ?
C1 C2 1.390(5) . ?
C1 C6 1.380(5) . ?
C8 H8A 0.9800 . ?
O2 H2 0.8200 . ?
O2 C2 1.363(4) . ?
C43 C46 1.480(5) . ?
C43 C42 1.377(6) . ?
C43 C44 1.383(5) . ?
C6 H6A 0.9300 . ?
C6 C5 1.380(5) . ?
C14 H14A 0.9300 . ?
C46 C47 1.382(5) . ?
C46 C50 1.351(6) . ?
N4 C48 1.305(5) . ?
N4 C49 1.304(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(5) . ?
C42 H42 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.374(5) . ?
C5 H5A 0.9300 . ?
C45 H45 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.388(5) . ?
C50 H50 0.9300 . ?
C50 C49 1.387(6) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
O12 C21 1.365(4) . ?
O12 C24B 1.438(6) . ?
O12 C24A 1.36(3) . ?
O11 H11 0.8200 . ?
O11 H11A 0.8200 . ?
O11 C23B 1.390(6) . ?
O11 C23A 1.38(3) . ?
C20 C21 1.396(5) . ?
C20 C22 1.430(6) . ?
C20 C19 1.422(5) . ?
O14 H14 0.8200 . ?
O14 C28 1.360(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(5) . ?
C26 C25 1.373(5) . ?
C28 C27 1.364(5) . ?
C28 C29 1.394(5) . ?
O9 H9 0.8200 . ?
O9 C17 1.340(5) . ?
O8 H8 0.8200 . ?
O8 C19 1.343(5) . ?
O10 C22 1.233(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.380(4) . ?
C30 C25 1.382(5) . ?
O13 H13 0.8200 . ?
O13 C29 1.359(4) . ?
C16 H16 0.9300 . ?
C16 C21 1.366(5) . ?
C16 C17 1.395(5) . ?
C27 H27 0.9300 . ?
C22 C23B 1.529(5) . ?
C22 C23A 1.535(11) . ?
C18 H18 0.9300 . ?
C18 C17 1.388(6) . ?
C18 C19 1.351(6) . ?
C36 C40 1.363(6) . ?
C36 C33 1.482(5) . ?
C36 C37 1.349(6) . ?
C25 C24B 1.526(5) . ?
C25 C24A 1.532(12) . ?
N2 C38 1.288(7) . ?
N2 C39 1.302(6) . ?
C23B H23B 0.9800 . ?
C23B C24B 1.524(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(6) . ?
C32 C31 1.374(7) . ?
C24B H24B 0.9800 . ?
C40 H40 0.9300 . ?
C40 C39 1.387(6) . ?
N1 C35 1.298(6) . ?
N1 C31 1.308(7) . ?
C33 C34 1.369(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.374(6) . ?
C38 H38 0.9300 . ?
C38 C37 1.399(7) . ?
C34 H34 0.9300 . ?
C39 H39 0.9300 . ?
C31 H31 0.9300 . ?
C37 H37 0.9300 . ?
N6 C58 1.323(5) . ?
N6 C59 1.323(5) . ?
C56 C53 1.482(5) . ?
C56 C57 1.378(5) . ?
C56 C60 1.378(6) . ?
C53 C54 1.372(6) . ?
C53 C52 1.368(6) . ?
N5 C51 1.313(5) . ?
N5 C55 1.313(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.370(5) . ?
C60 H60 0.9300 . ?
C60 C59 1.378(5) . ?
C58 H58 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.373(6) . ?
C52 H52 0.9300 . ?
C52 C51 1.371(6) . ?
C51 H51 0.9300 . ?
C59 H59 0.9300 . ?
C55 H55 0.9300 . ?
C23A H23A 0.9800 . ?
C23A C24A 1.526(11) . ?
C24A H24A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O7 C7 115.9(3) . . ?
C8 O3 H3 109.5 . . ?
C15 C10 C9 121.9(3) . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 C15 117.5(3) . . ?
O7 C7 H7 108.4 . . ?
O7 C7 C4 106.7(3) . . ?
O7 C7 C8 110.2(3) . . ?
C4 C7 H7 108.4 . . ?
C4 C7 C8 114.6(3) . . ?
C8 C7 H7 108.4 . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.9(4) . . ?
C10 C9 C8 117.4(3) . . ?
O4 C9 C10 122.8(3) . . ?
O4 C9 C8 119.8(3) . . ?
O5 C15 C10 120.0(4) . . ?
O5 C15 C14 118.7(3) . . ?
C14 C15 C10 121.3(4) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C2 C3 C4 121.4(3) . . ?
C1 O1 H1 109.5 . . ?
C13 O6 H6 109.5 . . ?
C15 O5 H5 109.5 . . ?
O6 C13 C12 115.5(4) . . ?
O6 C13 C14 121.9(3) . . ?
C14 C13 C12 122.5(4) . . ?
O7 C11 C10 120.8(3) . . ?
O7 C11 C12 117.2(3) . . ?
C12 C11 C10 122.0(3) . . ?
C3 C4 C7 119.4(3) . . ?
C5 C4 C7 122.2(3) . . ?
C5 C4 C3 118.4(3) . . ?
C41 N3 C45 116.7(3) . . ?
O1 C1 C2 122.6(3) . . ?
O1 C1 C6 118.3(3) . . ?
C6 C1 C2 119.1(3) . . ?
O3 C8 C7 111.7(3) . . ?
O3 C8 C9 107.1(3) . . ?
O3 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 C7 110.1(3) . . ?
C9 C8 H8A 109.3 . . ?
C2 O2 H2 109.5 . . ?
C42 C43 C46 122.0(4) . . ?
C42 C43 C44 116.8(3) . . ?
C44 C43 C46 121.1(4) . . ?
C3 C2 C1 119.6(3) . . ?
O2 C2 C3 123.1(3) . . ?
O2 C2 C1 117.3(3) . . ?
C1 C6 H6A 119.6 . . ?
C1 C6 C5 120.8(3) . . ?
C5 C6 H6A 119.6 . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H14A 120.6 . . ?
C47 C46 C43 122.0(3) . . ?
C50 C46 C43 121.3(4) . . ?
C50 C46 C47 116.7(4) . . ?
C49 N4 C48 116.2(4) . . ?
N3 C41 H41 118.3 . . ?
N3 C41 C42 123.4(4) . . ?
C42 C41 H41 118.3 . . ?
C43 C42 C41 119.9(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 119.1(4) . . ?
C45 C44 H44 120.5 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
N3 C45 C44 124.1(4) . . ?
N3 C45 H45 117.9 . . ?
C44 C45 H45 117.9 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.3(4) . . ?
C48 C47 H47 120.3 . . ?
C46 C50 H50 120.3 . . ?
C46 C50 C49 119.3(5) . . ?
C49 C50 H50 120.3 . . ?
N4 C48 C47 123.7(4) . . ?
N4 C48 H48 118.1 . . ?
C47 C48 H48 118.1 . . ?
N4 C49 C50 124.7(4) . . ?
N4 C49 H49 117.7 . . ?
C50 C49 H49 117.7 . . ?
C21 O12 C24B 116.0(3) . . ?
C24A O12 C21 121.5(6) . . ?
C23B O11 H11 109.5 . . ?
C23A O11 H11A 109.5 . . ?
C21 C20 C22 120.8(3) . . ?
C21 C20 C19 117.3(4) . . ?
C19 C20 C22 121.8(4) . . ?
C28 O14 H14 109.5 . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.1(4) . . ?
O14 C28 C27 118.1(3) . . ?
O14 C28 C29 122.5(3) . . ?
C27 C28 C29 119.3(3) . . ?
C17 O9 H9 109.5 . . ?
C19 O8 H8 109.5 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C25 121.4(3) . . ?
C25 C30 H30 119.3 . . ?
C29 O13 H13 109.5 . . ?
C21 C16 H16 120.6 . . ?
C21 C16 C17 118.7(4) . . ?
C17 C16 H16 120.6 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.6 . . ?
C30 C29 C28 119.2(3) . . ?
O13 C29 C28 116.1(3) . . ?
O13 C29 C30 124.7(3) . . ?
O12 C21 C20 120.5(3) . . ?
O12 C21 C16 117.5(3) . . ?
C16 C21 C20 122.0(3) . . ?
C20 C22 C23B 116.1(4) . . ?
C20 C22 C23A 114.4(10) . . ?
O10 C22 C20 123.0(3) . . ?
O10 C22 C23B 120.6(4) . . ?
O10 C22 C23A 118.0(9) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C40 C36 C33 122.1(4) . . ?
C37 C36 C40 115.2(4) . . ?
C37 C36 C33 122.7(4) . . ?
C26 C25 C30 118.2(3) . . ?
C26 C25 C24B 116.2(4) . . ?
C26 C25 C24A 141.7(10) . . ?
C30 C25 C24B 125.6(4) . . ?
C30 C25 C24A 100.0(10) . . ?
C38 N2 C39 116.2(4) . . ?
O11 C23B C22 106.2(4) . . ?
O11 C23B H23B 110.0 . . ?
O11 C23B C24B 114.8(5) . . ?
C22 C23B H23B 110.0 . . ?
C24B C23B C22 105.7(4) . . ?
C24B C23B H23B 110.0 . . ?
O9 C17 C16 116.9(4) . . ?
O9 C17 C18 122.1(3) . . ?
C18 C17 C16 121.0(4) . . ?
C33 C32 H32 119.7 . . ?
C33 C32 C31 120.5(5) . . ?
C31 C32 H32 119.7 . . ?
O8 C19 C20 119.5(4) . . ?
O8 C19 C18 119.2(3) . . ?
C18 C19 C20 121.3(4) . . ?
O12 C24B C25 105.4(4) . . ?
O12 C24B C23B 109.1(5) . . ?
O12 C24B H24B 109.2 . . ?
C25 C24B H24B 109.2 . . ?
C23B C24B C25 114.7(4) . . ?
C23B C24B H24B 109.2 . . ?
C36 C40 H40 119.6 . . ?
C36 C40 C39 120.7(4) . . ?
C39 C40 H40 119.6 . . ?
C35 N1 C31 115.0(4) . . ?
C32 C33 C36 122.5(4) . . ?
C32 C33 C34 114.8(4) . . ?
C34 C33 C36 122.7(4) . . ?
N1 C35 H35 117.6 . . ?
N1 C35 C34 124.8(5) . . ?
C34 C35 H35 117.6 . . ?
N2 C38 H38 118.0 . . ?
N2 C38 C37 124.1(5) . . ?
C37 C38 H38 118.0 . . ?
C33 C34 C35 120.3(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
N2 C39 C40 123.5(5) . . ?
N2 C39 H39 118.3 . . ?
C40 C39 H39 118.3 . . ?
C32 C31 H31 117.8 . . ?
N1 C31 C32 124.4(5) . . ?
N1 C31 H31 117.8 . . ?
C36 C37 C38 120.3(5) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C58 N6 C59 117.1(3) . . ?
C57 C56 C53 120.7(4) . . ?
C60 C56 C53 122.3(4) . . ?
C60 C56 C57 117.0(4) . . ?
C54 C53 C56 120.8(4) . . ?
C52 C53 C56 122.7(4) . . ?
C52 C53 C54 116.5(4) . . ?
C55 N5 C51 115.9(4) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 C56 118.7(4) . . ?
C58 C57 H57 120.6 . . ?
C56 C60 H60 119.8 . . ?
C56 C60 C59 120.4(4) . . ?
C59 C60 H60 119.8 . . ?
N6 C58 C57 124.5(4) . . ?
N6 C58 H58 117.8 . . ?
C57 C58 H58 117.8 . . ?
C53 C54 H54 120.4 . . ?
C53 C54 C55 119.1(5) . . ?
C55 C54 H54 120.4 . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.1(4) . . ?
C51 C52 H52 120.0 . . ?
N5 C51 C52 123.8(4) . . ?
N5 C51 H51 118.1 . . ?
C52 C51 H51 118.1 . . ?
N6 C59 C60 122.3(5) . . ?
N6 C59 H59 118.8 . . ?
C60 C59 H59 118.8 . . ?
N5 C55 C54 124.6(5) . . ?
N5 C55 H55 117.7 . . ?
C54 C55 H55 117.7 . . ?
O11 C23A C22 106.4(14) . . ?
O11 C23A H23A 107.9 . . ?
O11 C23A C24A 118(2) . . ?
C22 C23A H23A 107.9 . . ?
C24A C23A C22 108.4(11) . . ?
C24A C23A H23A 107.9 . . ?
O12 C24A C25 109.1(14) . . ?
O12 C24A C23A 115(2) . . ?
O12 C24A H24A 107.4 . . ?
C25 C24A H24A 107.4 . . ?
C23A C24A C25 110.4(11) . . ?
C23A C24A H24A 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
O7 C7 C4 C3 116.2(3) . . . . ?
O7 C7 C4 C5 -63.1(4) . . . . ?
O7 C7 C8 O3 -172.4(3) . . . . ?
O7 C7 C8 C9 -53.6(4) . . . . ?
C10 C9 C8 O3 151.0(3) . . . . ?
C10 C9 C8 C7 29.5(5) . . . . ?
C10 C15 C14 C13 -0.3(6) . . . . ?
O4 C9 C8 O3 -30.6(5) . . . . ?
O4 C9 C8 C7 -152.2(4) . . . . ?
C7 O7 C11 C10 -27.3(5) . . . . ?
C7 O7 C11 C12 154.0(3) . . . . ?
C7 C4 C5 C6 179.4(4) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C9 C10 C15 O5 -0.7(6) . . . . ?
C9 C10 C15 C14 -178.8(4) . . . . ?
C9 C10 C11 O7 0.6(6) . . . . ?
C9 C10 C11 C12 179.3(4) . . . . ?
C15 C10 C9 O4 -2.4(6) . . . . ?
C15 C10 C9 C8 175.9(4) . . . . ?
C15 C10 C11 O7 -178.5(3) . . . . ?
C15 C10 C11 C12 0.1(6) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
O1 C1 C2 C3 178.5(4) . . . . ?
O1 C1 C2 O2 -0.1(5) . . . . ?
O1 C1 C6 C5 179.8(4) . . . . ?
O6 C13 C14 C15 -177.8(4) . . . . ?
O5 C15 C14 C13 -178.4(4) . . . . ?
C13 C12 C11 O7 178.1(4) . . . . ?
C13 C12 C11 C10 -0.6(6) . . . . ?
C11 O7 C7 C4 179.0(3) . . . . ?
C11 O7 C7 C8 54.0(4) . . . . ?
C11 C10 C9 O4 178.5(4) . . . . ?
C11 C10 C9 C8 -3.2(6) . . . . ?
C11 C10 C15 O5 178.4(4) . . . . ?
C11 C10 C15 C14 0.3(6) . . . . ?
C11 C12 C13 O6 178.4(4) . . . . ?
C11 C12 C13 C14 0.6(7) . . . . ?
C4 C7 C8 O3 67.3(4) . . . . ?
C4 C7 C8 C9 -173.9(3) . . . . ?
C4 C3 C2 C1 2.7(5) . . . . ?
C4 C3 C2 O2 -178.8(3) . . . . ?
N3 C41 C42 C43 0.0(7) . . . . ?
C1 C6 C5 C4 0.7(6) . . . . ?
C8 C7 C4 C3 -121.5(4) . . . . ?
C8 C7 C4 C5 59.2(4) . . . . ?
C43 C46 C47 C48 178.9(4) . . . . ?
C43 C46 C50 C49 -179.0(6) . . . . ?
C43 C44 C45 N3 -0.7(6) . . . . ?
C2 C3 C4 C7 178.8(3) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
C6 C1 C2 C3 -1.8(5) . . . . ?
C6 C1 C2 O2 179.6(4) . . . . ?
C46 C43 C42 C41 177.3(4) . . . . ?
C46 C43 C44 C45 -177.0(4) . . . . ?
C46 C47 C48 N4 0.2(8) . . . . ?
C46 C50 C49 N4 0.0(12) . . . . ?
C41 N3 C45 C44 -0.3(6) . . . . ?
C42 C43 C46 C47 159.6(4) . . . . ?
C42 C43 C46 C50 -21.8(7) . . . . ?
C42 C43 C44 C45 1.2(6) . . . . ?
C44 C43 C46 C47 -22.3(6) . . . . ?
C44 C43 C46 C50 156.3(5) . . . . ?
C44 C43 C42 C41 -0.9(6) . . . . ?
C45 N3 C41 C42 0.7(7) . . . . ?
C47 C46 C50 C49 -0.3(9) . . . . ?
C50 C46 C47 C48 0.2(7) . . . . ?
C48 N4 C49 C50 0.4(11) . . . . ?
C49 N4 C48 C47 -0.5(8) . . . . ?
O11 C23B C24B O12 -179.1(3) . . . . ?
O11 C23B C24B C25 63.0(7) . . . . ?
O11 C23A C24A O12 170.1(12) . . . . ?
O11 C23A C24A C25 -66(3) . . . . ?
C20 C22 C23B O11 161.9(4) . . . . ?
C20 C22 C23B C24B 39.5(7) . . . . ?
C20 C22 C23A O11 -170.4(10) . . . . ?
C20 C22 C23A C24A -43(3) . . . . ?
O14 C28 C27 C26 179.5(4) . . . . ?
O14 C28 C29 C30 -179.1(4) . . . . ?
O14 C28 C29 O13 -0.7(6) . . . . ?
C26 C25 C24B O12 109.7(4) . . . . ?
C26 C25 C24B C23B -130.2(6) . . . . ?
C26 C25 C24A O12 68.6(17) . . . . ?
C26 C25 C24A C23A -59(3) . . . . ?
O10 C22 C23B O11 -23.4(7) . . . . ?
O10 C22 C23B C24B -145.8(5) . . . . ?
O10 C22 C23A O11 33(2) . . . . ?
O10 C22 C23A C24A 160.6(19) . . . . ?
C30 C25 C24B O12 -69.3(5) . . . . ?
C30 C25 C24B C23B 50.7(7) . . . . ?
C30 C25 C24A O12 -107.0(14) . . . . ?
C30 C25 C24A C23A 126(2) . . . . ?
C27 C26 C25 C30 0.8(6) . . . . ?
C27 C26 C25 C24B -178.3(4) . . . . ?
C27 C26 C25 C24A -174.3(14) . . . . ?
C27 C28 C29 C30 0.8(6) . . . . ?
C27 C28 C29 O13 179.2(4) . . . . ?
C29 C28 C27 C26 -0.4(6) . . . . ?
C29 C30 C25 C26 -0.4(5) . . . . ?
C29 C30 C25 C24B 178.6(4) . . . . ?
C29 C30 C25 C24A 176.5(9) . . . . ?
C21 O12 C24B C25 179.0(3) . . . . ?
C21 O12 C24B C23B 55.3(6) . . . . ?
C21 O12 C24A C25 -159.6(7) . . . . ?
C21 O12 C24A C23A -35(2) . . . . ?
C21 C20 C22 O10 178.0(5) . . . . ?
C21 C20 C22 C23B -7.5(7) . . . . ?
C21 C20 C22 C23A 22.5(12) . . . . ?
C21 C20 C19 O8 -177.1(4) . . . . ?
C21 C20 C19 C18 2.2(6) . . . . ?
C21 C16 C17 O9 -178.9(4) . . . . ?
C21 C16 C17 C18 0.3(7) . . . . ?
C22 C20 C21 O12 -4.6(6) . . . . ?
C22 C20 C21 C16 173.2(4) . . . . ?
C22 C20 C19 O8 6.4(7) . . . . ?
C22 C20 C19 C18 -174.4(4) . . . . ?
C22 C23B C24B O12 -62.4(6) . . . . ?
C22 C23B C24B C25 179.7(4) . . . . ?
C22 C23A C24A O12 49(3) . . . . ?
C22 C23A C24A C25 173.1(13) . . . . ?
C36 C40 C39 N2 -0.2(9) . . . . ?
C36 C33 C34 C35 -179.8(5) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C25 C30 C29 C28 -0.4(5) . . . . ?
C25 C30 C29 O13 -178.6(4) . . . . ?
N2 C38 C37 C36 0.8(12) . . . . ?
C17 C16 C21 O12 -180.0(4) . . . . ?
C17 C16 C21 C20 2.2(6) . . . . ?
C17 C18 C19 C20 0.2(7) . . . . ?
C17 C18 C19 O8 179.4(4) . . . . ?
C32 C33 C34 C35 0.7(8) . . . . ?
C19 C20 C21 O12 178.8(4) . . . . ?
C19 C20 C21 C16 -3.4(6) . . . . ?
C19 C20 C22 O10 -5.5(8) . . . . ?
C19 C20 C22 C23B 169.0(5) . . . . ?
C19 C20 C22 C23A -161.0(11) . . . . ?
C19 C18 C17 O9 177.6(4) . . . . ?
C19 C18 C17 C16 -1.5(7) . . . . ?
C24B O12 C21 C20 -20.4(5) . . . . ?
C24B O12 C21 C16 161.7(4) . . . . ?
C40 C36 C33 C32 -4.6(8) . . . . ?
C40 C36 C33 C34 176.0(6) . . . . ?
C40 C36 C37 C38 -0.1(10) . . . . ?
N1 C35 C34 C33 1.2(10) . . . . ?
C33 C36 C40 C39 -179.6(5) . . . . ?
C33 C36 C37 C38 179.3(6) . . . . ?
C33 C32 C31 N1 -1.5(11) . . . . ?
C35 N1 C31 C32 3.2(10) . . . . ?
C38 N2 C39 C40 0.9(9) . . . . ?
C39 N2 C38 C37 -1.2(11) . . . . ?
C31 C32 C33 C36 180.0(6) . . . . ?
C31 C32 C33 C34 -0.6(9) . . . . ?
C31 N1 C35 C34 -3.1(9) . . . . ?
C37 C36 C40 C39 -0.2(8) . . . . ?
C37 C36 C33 C32 176.1(7) . . . . ?
C37 C36 C33 C34 -3.3(8) . . . . ?
C56 C53 C54 C55 177.8(7) . . . . ?
C56 C53 C52 C51 -177.1(4) . . . . ?
C56 C57 C58 N6 1.0(6) . . . . ?
C56 C60 C59 N6 -0.8(8) . . . . ?
C53 C56 C57 C58 174.8(4) . . . . ?
C53 C56 C60 C59 -174.9(4) . . . . ?
C53 C54 C55 N5 -0.7(14) . . . . ?
C53 C52 C51 N5 -0.6(8) . . . . ?
C57 C56 C53 C54 -150.0(6) . . . . ?
C57 C56 C53 C52 28.1(6) . . . . ?
C57 C56 C60 C59 2.1(7) . . . . ?
C60 C56 C53 C54 26.9(7) . . . . ?
C60 C56 C53 C52 -155.0(5) . . . . ?
C60 C56 C57 C58 -2.2(6) . . . . ?
C58 N6 C59 C60 -0.4(7) . . . . ?
C54 C53 C52 C51 1.0(8) . . . . ?
C52 C53 C54 C55 -0.4(11) . . . . ?
C51 N5 C55 C54 1.1(12) . . . . ?
C59 N6 C58 C57 0.4(6) . . . . ?
C55 N5 C51 C52 -0.4(9) . . . . ?
C24A O12 C21 C20 11.0(13) . . . . ?
C24A O12 C21 C16 -166.8(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.2(13)
2 0.8(13)

