# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_230402zh_zhcz306235_0m
_database_code_depnum_ccdc_archive 'CCDC 2259613'
loop_
_audit_author_name
_audit_author_address
'Kuan Li'
;China Agricultural University
China
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_audit_creation_date             2023-04-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 N2 O4'
_chemical_formula_sum            'C30 H30 N2 O4'
_chemical_formula_weight         482.56
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.4627(4)
_cell_length_b                   23.0018(10)
_cell_length_c                   10.8602(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.636(2)
_cell_angle_gamma                90
_cell_volume                     2608.36(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      55.45
_cell_measurement_theta_min      3.34
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.7009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.9323.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45119
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.240
_diffrn_reflns_theta_min         3.343
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                8725
_reflns_number_total             11509
_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       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 3343 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.12(9)
_refine_ls_extinction_coef       0.0055(3)
_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   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         11509
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.049
_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)+(0.0370P)²+0.0979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C44(H44A,H44B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C15(H15), C45(H45), C9(H9), C55(H55), C13(H13), C39(H39),
 C56(H56), C12(H12), C11(H11), C25(H25), C29(H29), C10(H10), C28(H28), C52(H52),
  C26(H26), C48(H48), C58(H58), C59(H59), C49(H49), C50(H50), C40(H40),
 C51(H51), C43(H43), C22(H22), C18(H18), C41(H41), C19(H19), C21(H21), C20(H20),
  C42(H42)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C4(H4A,H4B,H4C), C31(H31A,H31B,H31C), C1(H1A,H1B,H1C),
 C34(H34A,H34B,H34C), C3(H3A,H3B,H3C), C30(H30A,H30B,H30C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.24705(19) 0.34861(8) 0.28482(15) 0.0443(5) Uani 1 1 d . . . . .
O2 O 0.95011(17) 0.68771(8) 0.78459(15) 0.0401(4) Uani 1 1 d . . . . .
N1 N 0.90095(18) 0.59356(9) 0.74381(17) 0.0317(4) Uani 1 1 d . . . . .
O3 O 0.47712(19) 0.51452(9) 0.7761(2) 0.0618(6) Uani 1 1 d . . . . .
O1 O 0.9610(2) 0.69078(9) 0.99141(17) 0.0528(5) Uani 1 1 d . . . . .
N3 N 0.31146(19) 0.44050(9) 0.24873(17) 0.0333(5) Uani 1 1 d . . . . .
O4 O 0.8323(2) 0.28159(9) 0.7001(2) 0.0607(6) Uani 1 1 d . . . . .
O6 O 0.2517(2) 0.34533(9) 0.49197(18) 0.0612(6) Uani 1 1 d . . . . .
N2 N 0.6749(2) 0.51251(10) 0.7011(2) 0.0426(5) Uani 1 1 d . . . . .
H2 H 0.731489 0.535402 0.669164 0.051 Uiso 1 1 calc R U . . .
N4 N 0.5364(2) 0.52021(9) 0.2309(2) 0.0414(5) Uani 1 1 d . . . . .
H4 H 0.467766 0.498421 0.217541 0.050 Uiso 1 1 calc R U . . .
O7 O 0.74078(19) 0.52010(9) 0.3149(2) 0.0745(7) Uani 1 1 d . . . . .
O8 O 0.4997(2) 0.74970(9) 0.0674(2) 0.0635(6) Uani 1 1 d . . . . .
C7 C 0.9225(2) 0.64327(11) 0.6999(2) 0.0322(5) Uani 1 1 d . . . . .
C8 C 0.9196(2) 0.66001(10) 0.5702(2) 0.0325(5) Uani 1 1 d . . . . .
C24 C 0.7019(2) 0.45197(11) 0.6972(2) 0.0385(6) Uani 1 1 d . . . . .
C35 C 0.3037(2) 0.43617(11) 0.3837(2) 0.0358(6) Uani 1 1 d . . . . .
C6 C 0.9436(3) 0.66243(12) 0.8995(2) 0.0390(6) Uani 1 1 d . . . . .
C23 C 0.5746(3) 0.53928(12) 0.7470(3) 0.0447(7) Uani 1 1 d . . . . .
C37 C 0.2786(2) 0.39201(11) 0.2027(2) 0.0342(6) Uani 1 1 d . . . . .
C14 C 0.7718(2) 0.59052(12) 0.9258(2) 0.0410(6) Uani 1 1 d . . . . .
H14A H 0.748337 0.548829 0.922217 0.049 Uiso 1 1 calc R U . . .
H14B H 0.770980 0.603451 1.012706 0.049 Uiso 1 1 calc R U . . .
C36 C 0.2652(3) 0.37351(13) 0.4011(2) 0.0433(6) Uani 1 1 d . . . . .
C38 C 0.2688(2) 0.37573(11) 0.0720(2) 0.0360(6) Uani 1 1 d . . . . .
C15 C 0.6764(2) 0.62497(12) 0.8477(2) 0.0410(6) Uani 1 1 d . . . . .
H15 H 0.676459 0.665870 0.859827 0.049 Uiso 1 1 calc R U . . .
C46 C 0.6263(2) 0.43098(12) 0.3156(2) 0.0408(6) Uani 1 1 d . . . . .
C5 C 0.9085(2) 0.59884(11) 0.8792(2) 0.0341(6) Uani 1 1 d . . . . .
C45 C 0.5379(3) 0.41129(13) 0.3889(2) 0.0424(6) Uani 1 1 d . . . . .
H45 H 0.538745 0.370672 0.404722 0.051 Uiso 1 1 calc R U . . .
C54 C 0.5275(2) 0.57911(11) 0.1897(2) 0.0380(6) Uani 1 1 d . . . . .
C44 C 0.4379(3) 0.44586(13) 0.4487(2) 0.0442(7) Uani 1 1 d . . . . .
H44A H 0.459977 0.487673 0.445683 0.053 Uiso 1 1 calc R U . . .
H44B H 0.436435 0.434401 0.536485 0.053 Uiso 1 1 calc R U . . .
C53 C 0.6402(3) 0.49477(11) 0.2885(3) 0.0451(7) Uani 1 1 d . . . . .
C9 C 0.9093(2) 0.61666(11) 0.4812(2) 0.0382(6) Uani 1 1 d . . . . .
H9 H 0.904368 0.577074 0.505394 0.046 Uiso 1 1 calc R U . . .
C32 C 0.1976(3) 0.47873(12) 0.4258(2) 0.0410(6) Uani 1 1 d . . . . .
C16 C 0.5914(2) 0.60396(11) 0.7628(2) 0.0402(6) Uani 1 1 d . . . . .
C57 C 0.5049(3) 0.69229(12) 0.1023(3) 0.0462(7) Uani 1 1 d . . . . .
C55 C 0.4623(3) 0.59089(12) 0.0791(3) 0.0453(7) Uani 1 1 d . . . . .
H55 H 0.425449 0.559759 0.031565 0.054 Uiso 1 1 calc R U . . .
C13 C 0.9227(3) 0.71803(12) 0.5346(2) 0.0417(6) Uani 1 1 d . . . . .
H13 H 0.927071 0.747957 0.595011 0.050 Uiso 1 1 calc R U . . .
C39 C 0.3147(3) 0.41324(12) -0.0144(2) 0.0408(6) Uani 1 1 d . . . . .
H39 H 0.354441 0.448635 0.011909 0.049 Uiso 1 1 calc R U . . .
C2 C 1.0127(3) 0.55670(12) 0.9368(2) 0.0407(6) Uani 1 1 d . . . . .
C56 C 0.4489(3) 0.64732(13) 0.0350(2) 0.0449(7) Uani 1 1 d . . . . .
H56 H 0.401562 0.654827 -0.040863 0.054 Uiso 1 1 calc R U . . .
C12 C 0.9193(3) 0.73175(13) 0.4106(3) 0.0483(7) Uani 1 1 d . . . . .
H12 H 0.921550 0.771308 0.385648 0.058 Uiso 1 1 calc R U . . .
C33 C 0.0680(3) 0.46010(14) 0.3668(3) 0.0486(7) Uani 1 1 d . . . . .
H33A H 0.002366 0.487997 0.388596 0.073 Uiso 1 1 calc R U . . .
H33B H 0.046376 0.421408 0.397023 0.073 Uiso 1 1 calc R U . . .
H33C H 0.072059 0.458916 0.276963 0.073 Uiso 1 1 calc R U . . .
C47 C 0.7188(3) 0.39261(11) 0.2572(3) 0.0410(6) Uani 1 1 d . . . . .
C11 C 0.9126(3) 0.68848(14) 0.3231(2) 0.0480(7) Uani 1 1 d . . . . .
H11 H 0.912303 0.698218 0.238026 0.058 Uiso 1 1 calc R U . . .
C25 C 0.8000(3) 0.43414(13) 0.6262(3) 0.0483(7) Uani 1 1 d . . . . .
H25 H 0.839431 0.461381 0.574925 0.058 Uiso 1 1 calc R U . . .
C29 C 0.6411(3) 0.41130(13) 0.7662(3) 0.0508(7) Uani 1 1 d . . . . .
H29 H 0.571494 0.422745 0.812894 0.061 Uiso 1 1 calc R U . . .
C10 C 0.9064(3) 0.63097(13) 0.3583(2) 0.0449(7) Uani 1 1 d . . . . .
H10 H 0.900096 0.601243 0.297469 0.054 Uiso 1 1 calc R U . . .
C4 C 0.9835(3) 0.49422(12) 0.8941(3) 0.0511(7) Uani 1 1 d . . . . .
H4A H 0.898622 0.482864 0.918986 0.077 Uiso 1 1 calc R U . . .
H4B H 1.048227 0.467866 0.932076 0.077 Uiso 1 1 calc R U . . .
H4C H 0.985027 0.492046 0.804121 0.077 Uiso 1 1 calc R U . . .
C27 C 0.7825(3) 0.33683(12) 0.7018(3) 0.0463(7) Uani 1 1 d . . . . .
C28 C 0.6812(3) 0.35339(13) 0.7679(3) 0.0535(8) Uani 1 1 d . . . . .
H28 H 0.638285 0.325460 0.814826 0.064 Uiso 1 1 calc R U . . .
C31 C 0.2276(3) 0.54029(12) 0.3841(3) 0.0481(7) Uani 1 1 d . . . . .
H31A H 0.231167 0.541003 0.294156 0.072 Uiso 1 1 calc R U . . .
H31B H 0.310355 0.552591 0.422749 0.072 Uiso 1 1 calc R U . . .
H31C H 0.160421 0.566822 0.408566 0.072 Uiso 1 1 calc R U . . .
C52 C 0.7667(3) 0.40716(13) 0.1452(3) 0.0551(8) Uani 1 1 d . . . . .
H52 H 0.743491 0.443251 0.107608 0.066 Uiso 1 1 calc R U . . .
C26 C 0.8410(3) 0.37715(13) 0.6294(3) 0.0513(7) Uani 1 1 d . . . . .
H26 H 0.909679 0.365537 0.581770 0.062 Uiso 1 1 calc R U . . .
C48 C 0.7576(3) 0.33985(13) 0.3105(3) 0.0511(7) Uani 1 1 d . . . . .
H48 H 0.728415 0.329219 0.388441 0.061 Uiso 1 1 calc R U . . .
C58 C 0.5704(3) 0.68090(13) 0.2144(3) 0.0574(8) Uani 1 1 d . . . . .
H58 H 0.608060 0.711977 0.261460 0.069 Uiso 1 1 calc R U . . .
C59 C 0.5812(3) 0.62465(12) 0.2583(3) 0.0514(7) Uani 1 1 d . . . . .
H59 H 0.625624 0.617218 0.335722 0.062 Uiso 1 1 calc R U . . .
C1 C 1.1426(3) 0.57431(14) 0.8924(3) 0.0547(8) Uani 1 1 d . . . . .
H1A H 1.138065 0.575097 0.802025 0.082 Uiso 1 1 calc R U . . .
H1B H 1.207658 0.546126 0.922347 0.082 Uiso 1 1 calc R U . . .
H1C H 1.165683 0.613005 0.924390 0.082 Uiso 1 1 calc R U . . .
C49 C 0.8376(3) 0.30289(14) 0.2517(3) 0.0585(8) Uani 1 1 d . . . . .
H49 H 0.861222 0.266671 0.288451 0.070 Uiso 1 1 calc R U . . .
C50 C 0.8833(3) 0.31791(14) 0.1408(3) 0.0600(9) Uani 1 1 d . . . . .
H50 H 0.939107 0.292450 0.101056 0.072 Uiso 1 1 calc R U . . .
C40 C 0.3033(3) 0.39978(13) -0.1382(2) 0.0465(7) Uani 1 1 d . . . . .
H40 H 0.335382 0.425627 -0.197176 0.056 Uiso 1 1 calc R U . . .
C51 C 0.8478(3) 0.37007(14) 0.0872(3) 0.0638(9) Uani 1 1 d . . . . .
H51 H 0.879104 0.380674 0.010098 0.077 Uiso 1 1 calc R U . . .
C43 C 0.2120(3) 0.32422(13) 0.0337(3) 0.0558(8) Uani 1 1 d . . . . .
H43 H 0.181220 0.297922 0.092375 0.067 Uiso 1 1 calc R U . . .
C34 C 0.1920(3) 0.47772(15) 0.5665(2) 0.0567(8) Uani 1 1 d . . . . .
H34A H 0.122775 0.503182 0.590598 0.085 Uiso 1 1 calc R U . . .
H34B H 0.273735 0.491414 0.605022 0.085 Uiso 1 1 calc R U . . .
H34C H 0.175895 0.437920 0.593709 0.085 Uiso 1 1 calc R U . . .
C22 C 0.5576(3) 0.69059(15) 0.6275(3) 0.0591(8) Uani 1 1 d . . . . .
H22 H 0.646310 0.698901 0.640715 0.071 Uiso 1 1 calc R U . . .
C17 C 0.5071(3) 0.64219(13) 0.6833(3) 0.0456(7) Uani 1 1 d . . . . .
C18 C 0.3772(3) 0.63096(15) 0.6610(3) 0.0602(8) Uani 1 1 d . . . . .
H18 H 0.340167 0.598023 0.697710 0.072 Uiso 1 1 calc R U . . .
C41 C 0.2454(3) 0.34878(15) -0.1756(3) 0.0627(9) Uani 1 1 d . . . . .
H41 H 0.236403 0.339442 -0.260904 0.075 Uiso 1 1 calc R U . . .
C3 C 1.0169(3) 0.55881(15) 1.0779(2) 0.0622(9) Uani 1 1 d . . . . .
H3A H 1.033092 0.598787 1.105867 0.093 Uiso 1 1 calc R U . . .
H3B H 1.085487 0.533420 1.112036 0.093 Uiso 1 1 calc R U . . .
H3C H 0.934611 0.545558 1.106073 0.093 Uiso 1 1 calc R U . . .
C19 C 0.3017(4) 0.66717(19) 0.5862(4) 0.0823(13) Uani 1 1 d . . . . .
H19 H 0.213056 0.658878 0.571846 0.099 Uiso 1 1 calc R U . . .
C21 C 0.4810(4) 0.72699(17) 0.5529(3) 0.0783(11) Uani 1 1 d . . . . .
H21 H 0.516826 0.760180 0.516083 0.094 Uiso 1 1 calc R U . . .
C20 C 0.3524(5) 0.71479(19) 0.5323(4) 0.0854(13) Uani 1 1 d . . . . .
H20 H 0.299246 0.739434 0.480907 0.102 Uiso 1 1 calc R U . . .
C30 C 0.7818(4) 0.23979(15) 0.7809(3) 0.0734(10) Uani 1 1 d . . . . .
H30A H 0.689993 0.234680 0.759821 0.110 Uiso 1 1 calc R U . . .
H30B H 0.794665 0.253367 0.866315 0.110 Uiso 1 1 calc R U . . .
H30C H 0.825912 0.202583 0.772084 0.110 Uiso 1 1 calc R U . . .
C60 C 0.4431(4) 0.76322(15) -0.0520(3) 0.0730(10) Uani 1 1 d . . . . .
H60A H 0.488844 0.742561 -0.114751 0.110 Uiso 1 1 calc R U . . .
H60B H 0.448387 0.805199 -0.066220 0.110 Uiso 1 1 calc R U . . .
H60C H 0.353040 0.751178 -0.057225 0.110 Uiso 1 1 calc R U . . .
C42 C 0.2002(4) 0.31105(16) -0.0904(3) 0.0775(12) Uani 1 1 d . . . . .
H42 H 0.160660 0.275684 -0.117186 0.093 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C37 1.392(3) . ?
O5 C36 1.389(3) . ?
O2 C7 1.393(3) . ?
O2 C6 1.383(3) . ?
N1 C7 1.264(3) . ?
N1 C5 1.472(3) . ?
O3 C23 1.227(3) . ?
O1 C6 1.196(3) . ?
N3 C35 1.477(3) . ?
N3 C37 1.261(3) . ?
O4 C27 1.374(3) . ?
O4 C30 1.426(4) . ?
O6 C36 1.196(3) . ?
N2 H2 0.8800 . ?
N2 C24 1.422(3) . ?
N2 C23 1.340(3) . ?
N4 H4 0.8800 . ?
N4 C54 1.428(3) . ?
N4 C53 1.351(3) . ?
O7 C53 1.221(3) . ?
O8 C57 1.374(3) . ?
O8 C60 1.426(4) . ?
C7 C8 1.460(3) . ?
C8 C9 1.387(3) . ?
C8 C13 1.390(3) . ?
C24 C25 1.385(4) . ?
C24 C29 1.379(4) . ?
C35 C36 1.512(4) . ?
C35 C44 1.547(4) . ?
C35 C32 1.570(4) . ?
C6 C5 1.521(4) . ?
C23 C16 1.506(4) . ?
C37 C38 1.466(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.496(4) . ?
C14 C5 1.559(3) . ?
C38 C39 1.383(4) . ?
C38 C43 1.378(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.330(4) . ?
C46 C45 1.337(4) . ?
C46 C53 1.505(4) . ?
C46 C47 1.482(4) . ?
C5 C2 1.560(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.495(4) . ?
C54 C55 1.371(4) . ?
C54 C59 1.384(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.374(4) . ?
C32 C33 1.524(4) . ?
C32 C31 1.525(4) . ?
C32 C34 1.532(4) . ?
C16 C17 1.483(4) . ?
C57 C56 1.376(4) . ?
C57 C58 1.383(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.382(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(4) . ?
C2 C4 1.535(4) . ?
C2 C1 1.525(4) . ?
C2 C3 1.531(4) . ?
C56 H56 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.375(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C47 C52 1.385(4) . ?
C47 C48 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.380(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.396(4) . ?
C10 H10 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C27 C28 1.372(4) . ?
C27 C26 1.383(4) . ?
C28 H28 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C51 1.383(4) . ?
C26 H26 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.378(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.381(4) . ?
C59 H59 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.368(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.374(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.370(4) . ?
C51 H51 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.379(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C17 1.388(4) . ?
C22 C21 1.385(5) . ?
C17 C18 1.390(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.374(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.365(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.379(6) . ?
C20 H20 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C42 H42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 O5 C37 105.22(19) . . ?
C6 O2 C7 105.50(19) . . ?
C7 N1 C5 107.6(2) . . ?
C37 N3 C35 107.6(2) . . ?
C27 O4 C30 117.4(2) . . ?
C24 N2 H2 115.7 . . ?
C23 N2 H2 115.7 . . ?
C23 N2 C24 128.5(2) . . ?
C54 N4 H4 116.9 . . ?
C53 N4 H4 116.9 . . ?
C53 N4 C54 126.1(2) . . ?
C57 O8 C60 117.8(3) . . ?
O2 C7 C8 115.8(2) . . ?
N1 C7 O2 116.7(2) . . ?
N1 C7 C8 127.5(2) . . ?
C9 C8 C7 118.6(2) . . ?
C9 C8 C13 119.9(2) . . ?
C13 C8 C7 121.5(2) . . ?
C25 C24 N2 117.5(2) . . ?
C29 C24 N2 123.3(2) . . ?
C29 C24 C25 119.1(3) . . ?
N3 C35 C36 102.72(19) . . ?
N3 C35 C44 109.7(2) . . ?
N3 C35 C32 109.34(19) . . ?
C36 C35 C44 108.8(2) . . ?
C36 C35 C32 111.1(2) . . ?
C44 C35 C32 114.5(2) . . ?
O2 C6 C5 107.4(2) . . ?
O1 C6 O2 120.7(2) . . ?
O1 C6 C5 131.9(2) . . ?
O3 C23 N2 124.5(3) . . ?
O3 C23 C16 121.5(3) . . ?
N2 C23 C16 114.0(2) . . ?
O5 C37 C38 115.6(2) . . ?
N3 C37 O5 116.8(2) . . ?
N3 C37 C38 127.6(2) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C15 C14 C5 110.1(2) . . ?
C5 C14 H14A 109.6 . . ?
C5 C14 H14B 109.6 . . ?
O5 C36 C35 107.6(2) . . ?
O6 C36 O5 120.7(3) . . ?
O6 C36 C35 131.8(3) . . ?
C39 C38 C37 119.5(2) . . ?
C43 C38 C37 121.0(2) . . ?
C43 C38 C39 119.5(2) . . ?
C14 C15 H15 116.8 . . ?
C16 C15 C14 126.4(3) . . ?
C16 C15 H15 116.8 . . ?
C45 C46 C53 121.7(2) . . ?
C45 C46 C47 123.2(2) . . ?
C47 C46 C53 115.1(2) . . ?
N1 C5 C6 102.8(2) . . ?
N1 C5 C14 108.80(19) . . ?
N1 C5 C2 109.9(2) . . ?
C6 C5 C14 106.8(2) . . ?
C6 C5 C2 112.5(2) . . ?
C14 C5 C2 115.2(2) . . ?
C46 C45 H45 116.3 . . ?
C46 C45 C44 127.5(3) . . ?
C44 C45 H45 116.3 . . ?
C55 C54 N4 118.7(2) . . ?
C55 C54 C59 119.0(3) . . ?
C59 C54 N4 122.3(2) . . ?
C35 C44 H44A 109.3 . . ?
C35 C44 H44B 109.3 . . ?
C45 C44 C35 111.4(2) . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
N4 C53 C46 115.4(2) . . ?
O7 C53 N4 123.9(3) . . ?
O7 C53 C46 120.7(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C33 C32 C35 109.2(2) . . ?
C33 C32 C31 109.3(2) . . ?
C33 C32 C34 109.0(2) . . ?
C31 C32 C35 109.3(2) . . ?
C31 C32 C34 109.4(2) . . ?
C34 C32 C35 110.7(2) . . ?
C15 C16 C23 120.4(3) . . ?
C15 C16 C17 122.3(3) . . ?
C17 C16 C23 117.3(2) . . ?
O8 C57 C56 124.7(3) . . ?
O8 C57 C58 115.7(3) . . ?
C56 C57 C58 119.7(3) . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.4(3) . . ?
C56 C55 H55 119.3 . . ?
C8 C13 H13 120.3 . . ?
C12 C13 C8 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C4 C2 C5 109.9(2) . . ?
C1 C2 C5 108.8(2) . . ?
C1 C2 C4 108.5(2) . . ?
C1 C2 C3 109.8(2) . . ?
C3 C2 C5 110.9(2) . . ?
C3 C2 C4 108.9(2) . . ?
C57 C56 C55 119.3(3) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C52 C47 C46 121.0(2) . . ?
C52 C47 C48 117.6(3) . . ?
C48 C47 C46 121.4(3) . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C29 H29 119.8 . . ?
C24 C29 C28 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C27 C26 115.5(3) . . ?
C28 C27 O4 124.7(3) . . ?
C28 C27 C26 119.7(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C47 C52 H52 119.4 . . ?
C51 C52 C47 121.2(3) . . ?
C51 C52 H52 119.4 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 120.9(3) . . ?
C49 C48 H48 119.5 . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(3) . . ?
C59 C58 H58 119.8 . . ?
C54 C59 H59 119.9 . . ?
C58 C59 C54 120.1(3) . . ?
C58 C59 H59 119.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.6(3) . . ?
C51 C50 H50 120.2 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.4(3) . . ?
C41 C40 H40 120.3 . . ?
C52 C51 H51 119.9 . . ?
C50 C51 C52 120.2(3) . . ?
C50 C51 H51 119.9 . . ?
C38 C43 H43 120.2 . . ?
C38 C43 C42 119.6(3) . . ?
C42 C43 H43 120.2 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C17 121.2(3) . . ?
C22 C17 C16 120.1(3) . . ?
C22 C17 C18 117.9(3) . . ?
C18 C17 C16 122.0(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C22 C21 H21 120.2 . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
C19 C20 C21 119.7(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C60 H60A 109.5 . . ?
O8 C60 H60B 109.5 . . ?
O8 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.4(3) . . ?
C41 C42 H42 119.8 . . ?

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
O5 C37 C38 C39 -171.2(2) . . . . ?
O5 C37 C38 C43 10.2(4) . . . . ?
O2 C7 C8 C9 171.7(2) . . . . ?
O2 C7 C8 C13 -10.4(3) . . . . ?
O2 C6 C5 N1 1.4(3) . . . . ?
O2 C6 C5 C14 -113.0(2) . . . . ?
O2 C6 C5 C2 119.6(2) . . . . ?
N1 C7 C8 C9 -9.6(4) . . . . ?
N1 C7 C8 C13 168.4(3) . . . . ?
N1 C5 C2 C4 -56.2(3) . . . . ?
N1 C5 C2 C1 62.5(3) . . . . ?
N1 C5 C2 C3 -176.7(2) . . . . ?
O3 C23 C16 C15 110.4(3) . . . . ?
O3 C23 C16 C17 -67.8(4) . . . . ?
O1 C6 C5 N1 179.3(3) . . . . ?
O1 C6 C5 C14 64.8(4) . . . . ?
O1 C6 C5 C2 -62.5(4) . . . . ?
N3 C35 C36 O5 -3.3(3) . . . . ?
N3 C35 C36 O6 175.5(3) . . . . ?
N3 C35 C44 C45 -46.5(3) . . . . ?
N3 C35 C32 C33 63.0(3) . . . . ?
N3 C35 C32 C31 -56.5(3) . . . . ?
N3 C35 C32 C34 -177.0(2) . . . . ?
N3 C37 C38 C39 9.1(4) . . . . ?
N3 C37 C38 C43 -169.5(3) . . . . ?
O4 C27 C28 C29 177.8(3) . . . . ?
O4 C27 C26 C25 -178.8(3) . . . . ?
N2 C24 C25 C26 172.5(3) . . . . ?
N2 C24 C29 C28 -173.3(3) . . . . ?
N2 C23 C16 C15 -68.7(3) . . . . ?
N2 C23 C16 C17 113.2(3) . . . . ?
N4 C54 C55 C56 179.1(2) . . . . ?
N4 C54 C59 C58 179.9(3) . . . . ?
O8 C57 C56 C55 179.1(3) . . . . ?
O8 C57 C58 C59 179.9(3) . . . . ?
C7 O2 C6 O1 -178.7(2) . . . . ?
C7 O2 C6 C5 -0.5(3) . . . . ?
C7 N1 C5 C6 -1.9(3) . . . . ?
C7 N1 C5 C14 111.1(2) . . . . ?
C7 N1 C5 C2 -121.9(2) . . . . ?
C7 C8 C9 C10 -180.0(2) . . . . ?
C7 C8 C13 C12 -179.8(2) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C8 C13 C12 C11 0.1(4) . . . . ?
C24 N2 C23 O3 -12.6(5) . . . . ?
C24 N2 C23 C16 166.4(2) . . . . ?
C24 C25 C26 C27 1.4(4) . . . . ?
C24 C29 C28 C27 0.8(4) . . . . ?
C35 N3 C37 O5 -1.0(3) . . . . ?
C35 N3 C37 C38 178.7(2) . . . . ?
C6 O2 C7 N1 -0.8(3) . . . . ?
C6 O2 C7 C8 178.1(2) . . . . ?
C6 C5 C2 C4 -170.1(2) . . . . ?
C6 C5 C2 C1 -51.4(3) . . . . ?
C6 C5 C2 C3 69.4(3) . . . . ?
C23 N2 C24 C25 169.1(3) . . . . ?
C23 N2 C24 C29 -15.1(4) . . . . ?
C23 C16 C17 C22 -136.5(3) . . . . ?
C23 C16 C17 C18 42.9(4) . . . . ?
C37 O5 C36 O6 -176.2(3) . . . . ?
C37 O5 C36 C35 2.8(3) . . . . ?
C37 N3 C35 C36 2.6(3) . . . . ?
C37 N3 C35 C44 118.1(2) . . . . ?
C37 N3 C35 C32 -115.4(2) . . . . ?
C37 C38 C39 C40 -178.1(3) . . . . ?
C37 C38 C43 C42 177.7(3) . . . . ?
C14 C15 C16 C23 6.7(4) . . . . ?
C14 C15 C16 C17 -175.3(2) . . . . ?
C14 C5 C2 C4 67.1(3) . . . . ?
C14 C5 C2 C1 -174.2(2) . . . . ?
C14 C5 C2 C3 -53.3(3) . . . . ?
C36 O5 C37 N3 -1.2(3) . . . . ?
C36 O5 C37 C38 179.1(2) . . . . ?
C36 C35 C44 C45 65.1(3) . . . . ?
C36 C35 C32 C33 -49.6(3) . . . . ?
C36 C35 C32 C31 -169.1(2) . . . . ?
C36 C35 C32 C34 70.4(3) . . . . ?
C38 C39 C40 C41 0.3(4) . . . . ?
C38 C43 C42 C41 0.4(6) . . . . ?
C15 C14 C5 N1 -45.3(3) . . . . ?
C15 C14 C5 C6 65.0(3) . . . . ?
C15 C14 C5 C2 -169.3(2) . . . . ?
C15 C16 C17 C22 45.4(4) . . . . ?
C15 C16 C17 C18 -135.2(3) . . . . ?
C46 C45 C44 C35 105.5(3) . . . . ?
C46 C47 C52 C51 -176.6(3) . . . . ?
C46 C47 C48 C49 176.1(3) . . . . ?
C5 N1 C7 O2 1.8(3) . . . . ?
C5 N1 C7 C8 -177.0(2) . . . . ?
C5 C14 C15 C16 105.5(3) . . . . ?
C45 C46 C53 N4 -61.3(4) . . . . ?
C45 C46 C53 O7 120.5(3) . . . . ?
C45 C46 C47 C52 150.6(3) . . . . ?
C45 C46 C47 C48 -27.3(4) . . . . ?
C54 N4 C53 O7 1.5(5) . . . . ?
C54 N4 C53 C46 -176.6(2) . . . . ?
C54 C55 C56 C57 1.6(4) . . . . ?
C44 C35 C36 O5 -119.5(2) . . . . ?
C44 C35 C36 O6 59.3(4) . . . . ?
C44 C35 C32 C33 -173.3(2) . . . . ?
C44 C35 C32 C31 67.2(3) . . . . ?
C44 C35 C32 C34 -53.3(3) . . . . ?
C53 N4 C54 C55 140.8(3) . . . . ?
C53 N4 C54 C59 -40.0(4) . . . . ?
C53 C46 C45 C44 3.3(4) . . . . ?
C53 C46 C47 C52 -30.5(4) . . . . ?
C53 C46 C47 C48 151.6(3) . . . . ?
C9 C8 C13 C12 -1.9(4) . . . . ?
C32 C35 C36 O5 113.5(2) . . . . ?
C32 C35 C36 O6 -67.7(4) . . . . ?
C32 C35 C44 C45 -170.0(2) . . . . ?
C16 C17 C18 C19 -179.7(3) . . . . ?
C57 C58 C59 C54 0.6(5) . . . . ?
C55 C54 C59 C58 -0.9(4) . . . . ?
C13 C8 C9 C10 2.1(4) . . . . ?
C13 C12 C11 C10 1.4(4) . . . . ?
C39 C38 C43 C42 -0.8(5) . . . . ?
C39 C40 C41 C42 -0.7(5) . . . . ?
C56 C57 C58 C59 0.9(5) . . . . ?
C12 C11 C10 C9 -1.3(4) . . . . ?
C47 C46 C45 C44 -177.8(2) . . . . ?
C47 C46 C53 N4 119.7(3) . . . . ?
C47 C46 C53 O7 -58.4(4) . . . . ?
C47 C52 C51 C50 -0.5(5) . . . . ?
C47 C48 C49 C50 1.6(5) . . . . ?
C25 C24 C29 C28 2.3(4) . . . . ?
C29 C24 C25 C26 -3.4(4) . . . . ?
C28 C27 C26 C25 1.8(4) . . . . ?
C52 C47 C48 C49 -1.9(4) . . . . ?
C26 C27 C28 C29 -2.8(4) . . . . ?
C48 C47 C52 C51 1.4(4) . . . . ?
C48 C49 C50 C51 -0.7(5) . . . . ?
C58 C57 C56 C55 -1.9(4) . . . . ?
C59 C54 C55 C56 -0.1(4) . . . . ?
C49 C50 C51 C52 0.1(5) . . . . ?
C40 C41 C42 C43 0.4(6) . . . . ?
C43 C38 C39 C40 0.5(4) . . . . ?
C22 C17 C18 C19 -0.3(4) . . . . ?
C22 C21 C20 C19 0.3(6) . . . . ?
C17 C22 C21 C20 -0.7(5) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C21 C22 C17 C16 -179.9(3) . . . . ?
C21 C22 C17 C18 0.6(5) . . . . ?
C30 O4 C27 C28 -5.5(4) . . . . ?
C30 O4 C27 C26 175.1(3) . . . . ?
C60 O8 C57 C56 -6.3(4) . . . . ?
C60 O8 C57 C58 174.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
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