# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_cu_ljl_eape_150k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2090813'
loop_
_audit_author_name
_audit_author_address
Zhang
;Chengdu University
China
;
_audit_update_record             
;
2021-06-18 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 N2 O3'
_chemical_formula_sum            'C27.50 H23 N2 O3.50'
_chemical_formula_weight         437.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   6.6438(5)
_cell_length_b                   11.7249(8)
_cell_length_c                   28.461(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.187(4)
_cell_angle_gamma                90
_cell_volume                     2216.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.54
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5408
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1262 before and 0.0887 after correction.
The Ratio of minimum to maximum transmission is 0.7181.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27482
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.096
_diffrn_reflns_theta_min         3.106
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                7645
_reflns_number_total             7916
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 
;
 Flack x determined using 3238 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.20(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         7916
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.1344
_refine_ls_restrained_S_all      1.867
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3834
_refine_ls_wR_factor_ref         0.3854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C16(H16A,H16B), C29(H29A,H29B), C30(H30A,H30B),
 C51(H51A,H51B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18),
 C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C32(H32), C33(H33), C39(H39),
  C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C50(H50),
 C52(H52), C53(H53), C54(H54)
2.c X=CH2 refined with riding coordinates:
 C8(H8A,H8B), C27(H27A,H27B)
2.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C28(H28A,H28B,H28C)
;
_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 0.0553(11) 0.5394(5) -0.0216(2) 0.0275(14) Uani 1 1 d . . . . .
O2 O -0.1319(11) 0.3845(6) -0.0052(2) 0.0267(14) Uani 1 1 d . . . . .
O3 O 0.0500(13) 0.5754(7) 0.1725(3) 0.0416(19) Uani 1 1 d . . . . .
O4 O 0.5884(11) 0.4641(6) 0.4950(2) 0.0261(14) Uani 1 1 d . . . . .
N5 N 0.7804(12) 0.5955(7) 0.4182(3) 0.0250(16) Uani 1 1 d . . . . .
O6 O 0.5549(13) 0.4362(8) 0.2992(3) 0.0422(19) Uani 1 1 d . . . . .
O7 O 0.3987(10) 0.6194(5) 0.4765(2) 0.0239(13) Uani 1 1 d . . . . .
C8 C 0.9567(16) 0.5225(11) 0.5773(4) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.8858 0.4929 0.6032 0.045 Uiso 1 1 calc R U . . .
H8B H 1.0991 0.5297 0.5791 0.045 Uiso 1 1 calc R U . . .
C1 C 0.0903(13) 0.4592(7) -0.0596(3) 0.0199(17) Uani 1 1 d . . . . .
N2 N 0.2525(13) 0.4056(7) 0.0556(3) 0.0276(17) Uani 1 1 d . . . . .
N3 N 0.0138(14) 0.5193(7) 0.0961(3) 0.0259(16) Uani 1 1 d . . . . .
N4 N 0.5355(12) 0.4857(7) 0.3770(3) 0.0235(16) Uani 1 1 d . . . . .
C55 C 0.017(3) 0.7252(15) -0.2560(5) 0.066(5) Uani 1 1 d . . . . .
H55A H -0.0548 0.7979 -0.2532 0.099 Uiso 1 1 calc R U . . .
H55B H 0.1247 0.7332 -0.2787 0.099 Uiso 1 1 calc R U . . .
H55C H 0.0747 0.7038 -0.2253 0.099 Uiso 1 1 calc R U . . .
C2 C -0.1265(19) 0.6352(12) -0.2723(4) 0.044(3) Uani 1 1 d . . . . .
H2A H -0.0506 0.5644 -0.2787 0.053 Uiso 1 1 calc R U . . .
H2B H -0.1923 0.6600 -0.3021 0.053 Uiso 1 1 calc R U . . .
C3 C -0.2905(17) 0.6094(10) -0.2358(4) 0.036(2) Uani 1 1 d . . . . .
H3A H -0.3721 0.6789 -0.2309 0.043 Uiso 1 1 calc R U . . .
H3B H -0.3813 0.5492 -0.2484 0.043 Uiso 1 1 calc R U . . .
C4 C -0.2017(13) 0.5709(10) -0.1891(3) 0.028(2) Uani 1 1 d . . . . .
C5 C -0.1759(13) 0.6439(7) -0.1514(3) 0.0243(18) Uani 1 1 d . . . . .
H5 H -0.2203 0.7206 -0.1544 0.029 Uiso 1 1 calc R U . . .
C6 C -0.0861(13) 0.6080(8) -0.1089(3) 0.0243(18) Uani 1 1 d . . . . .
H6 H -0.0698 0.6605 -0.0837 0.029 Uiso 1 1 calc R U . . .
C7 C -0.0214(14) 0.4968(8) -0.1035(3) 0.0251(19) Uani 1 1 d . . . . .
C56 C -0.0504(16) 0.4859(8) 0.0142(3) 0.026(2) Uani 1 1 d . . . . .
C9 C 0.0891(14) 0.4640(8) 0.0570(3) 0.0250(19) Uani 1 1 d . . . . .
C10 C 0.3627(14) 0.3964(8) 0.0988(3) 0.0224(17) Uani 1 1 d . . . . .
C11 C 0.5358(18) 0.3355(10) 0.0995(4) 0.036(2) Uani 1 1 d . . . . .
H11 H 0.5798 0.3003 0.0714 0.044 Uiso 1 1 calc R U . . .
C12 C 0.6534(16) 0.3235(9) 0.1419(4) 0.033(2) Uani 1 1 d . . . . .
H12 H 0.7719 0.2782 0.1426 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5909(15) 0.3793(10) 0.1819(4) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.6710 0.3743 0.2099 0.041 Uiso 1 1 calc R U . . .
C14 C -0.1393(15) 0.4563(9) -0.1829(3) 0.0288(19) Uani 1 1 d . . . . .
H14 H -0.1597 0.4028 -0.2076 0.035 Uiso 1 1 calc R U . . .
C15 C -0.0494(15) 0.4220(9) -0.1413(3) 0.029(2) Uani 1 1 d . . . . .
H15 H -0.0051 0.3453 -0.1382 0.035 Uiso 1 1 calc R U . . .
C16 C 0.0120(16) 0.3478(8) -0.0386(3) 0.0260(19) Uani 1 1 d . . . . .
H16A H -0.0522 0.2994 -0.0631 0.031 Uiso 1 1 calc R U . . .
H16B H 0.1224 0.3045 -0.0230 0.031 Uiso 1 1 calc R U . . .
C17 C -0.1667(14) 0.5754(8) 0.0825(3) 0.0253(18) Uani 1 1 d . . . . .
C18 C -0.2999(14) 0.6385(8) 0.1109(3) 0.0261(19) Uani 1 1 d . . . . .
H18 H -0.2759 0.6488 0.1437 0.031 Uiso 1 1 calc R U . . .
C19 C -0.4636(17) 0.6833(8) 0.0884(4) 0.031(2) Uani 1 1 d . . . . .
H19 H -0.5540 0.7274 0.1064 0.037 Uiso 1 1 calc R U . . .
C20 C -0.5082(16) 0.6691(8) 0.0409(4) 0.032(2) Uani 1 1 d . . . . .
H20 H -0.6267 0.7020 0.0274 0.038 Uiso 1 1 calc R U . . .
C21 C -0.3797(13) 0.6072(8) 0.0134(3) 0.0245(18) Uani 1 1 d . . . . .
H21 H -0.4049 0.5981 -0.0193 0.029 Uiso 1 1 calc R U . . .
C22 C -0.2087(14) 0.5578(7) 0.0358(3) 0.0234(18) Uani 1 1 d . . . . .
C23 C 0.1120(14) 0.5199(8) 0.1394(3) 0.0234(17) Uani 1 1 d . . . . .
C24 C 0.2981(16) 0.4535(8) 0.1400(3) 0.028(2) Uani 1 1 d . . . . .
C25 C 0.4127(16) 0.4429(9) 0.1823(3) 0.030(2) Uani 1 1 d . . . . .
H25 H 0.3694 0.4782 0.2103 0.036 Uiso 1 1 calc R U . . .
C26 C 0.3151(14) 0.4543(8) -0.0666(3) 0.0268(19) Uani 1 1 d . . . . .
H26 H 0.3957 0.4239 -0.0416 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4094(17) 0.4890(10) -0.1048(3) 0.035(2) Uani 1 1 d . . . . .
H27A H 0.3343 0.5199 -0.1306 0.042 Uiso 1 1 calc R U . . .
H27B H 0.5517 0.4829 -0.1064 0.042 Uiso 1 1 calc R U . . .
C28 C 0.3765(18) 0.2821(12) 0.7826(4) 0.044(3) Uani 1 1 d . . . . .
H28A H 0.3339 0.3502 0.7996 0.066 Uiso 1 1 calc R U . . .
H28B H 0.4939 0.2483 0.7986 0.066 Uiso 1 1 calc R U . . .
H28C H 0.2662 0.2266 0.7815 0.066 Uiso 1 1 calc R U . . .
C29 C 0.431(2) 0.3150(12) 0.7328(4) 0.045(3) Uani 1 1 d . . . . .
H29A H 0.4286 0.2457 0.7129 0.054 Uiso 1 1 calc R U . . .
H29B H 0.5708 0.3449 0.7332 0.054 Uiso 1 1 calc R U . . .
C30 C 0.2896(15) 0.4056(9) 0.7103(3) 0.031(2) Uani 1 1 d . . . . .
H30A H 0.1518 0.3739 0.7072 0.037 Uiso 1 1 calc R U . . .
H30B H 0.2842 0.4733 0.7310 0.037 Uiso 1 1 calc R U . . .
C31 C 0.3608(15) 0.4413(9) 0.6626(3) 0.0284(19) Uani 1 1 d . . . . .
C32 C 0.3908(15) 0.3683(9) 0.6269(3) 0.030(2) Uani 1 1 d . . . . .
H32 H 0.3548 0.2907 0.6315 0.036 Uiso 1 1 calc R U . . .
C33 C 0.4695(15) 0.3975(9) 0.5843(3) 0.030(2) Uani 1 1 d . . . . .
H33 H 0.4860 0.3414 0.5607 0.036 Uiso 1 1 calc R U . . .
C34 C 0.5266(14) 0.5134(8) 0.5759(3) 0.0238(18) Uani 1 1 d . . . . .
C35 C 0.6326(13) 0.5456(7) 0.5321(3) 0.0199(17) Uani 1 1 d . . . . .
C36 C 0.4751(15) 0.5183(8) 0.4584(3) 0.0259(19) Uani 1 1 d . . . . .
C37 C 0.6182(15) 0.5402(8) 0.4162(3) 0.0259(19) Uani 1 1 d . . . . .
C38 C 0.8805(15) 0.6059(9) 0.3758(3) 0.0279(19) Uani 1 1 d . . . . .
C39 C 1.0587(14) 0.6697(9) 0.3751(4) 0.030(2) Uani 1 1 d . . . . .
H39 H 1.1092 0.7029 0.4034 0.036 Uiso 1 1 calc R U . . .
C40 C 1.1621(18) 0.6850(11) 0.3340(4) 0.040(2) Uani 1 1 d . . . . .
H40 H 1.2794 0.7313 0.3339 0.049 Uiso 1 1 calc R U . . .
C41 C 1.0946(18) 0.6326(11) 0.2923(4) 0.040(3) Uani 1 1 d . . . . .
H41 H 1.1686 0.6413 0.2643 0.048 Uiso 1 1 calc R U . . .
C42 C 0.3502(14) 0.4282(8) 0.3894(3) 0.0262(18) Uani 1 1 d . . . . .
C43 C 0.3136(14) 0.4426(7) 0.4366(3) 0.0248(18) Uani 1 1 d . . . . .
C44 C 0.1497(15) 0.3991(9) 0.4577(4) 0.033(2) Uani 1 1 d . . . . .
H44 H 0.1270 0.4122 0.4901 0.039 Uiso 1 1 calc R U . . .
C45 C 0.0133(16) 0.3334(8) 0.4301(4) 0.030(2) Uani 1 1 d . . . . .
H45 H -0.1012 0.3001 0.4441 0.036 Uiso 1 1 calc R U . . .
C46 C 0.0472(16) 0.3176(9) 0.3817(4) 0.034(2) Uani 1 1 d . . . . .
H46 H -0.0451 0.2741 0.3631 0.041 Uiso 1 1 calc R U . . .
C47 C 0.2216(16) 0.3671(8) 0.3606(4) 0.031(2) Uani 1 1 d . . . . .
H47 H 0.2467 0.3580 0.3280 0.038 Uiso 1 1 calc R U . . .
C48 C 0.6282(16) 0.4848(9) 0.3328(3) 0.031(2) Uani 1 1 d . . . . .
C49 C 0.8156(15) 0.5549(8) 0.3333(3) 0.0281(19) Uani 1 1 d . . . . .
C50 C 0.9215(18) 0.5685(10) 0.2919(4) 0.037(2) Uani 1 1 d . . . . .
H50 H 0.8744 0.5336 0.2636 0.045 Uiso 1 1 calc R U . . .
C51 C 0.5515(14) 0.6591(7) 0.5105(3) 0.0239(18) Uani 1 1 d . . . . .
H51A H 0.4915 0.7082 0.5347 0.029 Uiso 1 1 calc R U . . .
H51B H 0.6596 0.7017 0.4947 0.029 Uiso 1 1 calc R U . . .
C52 C 0.8600(14) 0.5527(9) 0.5397(3) 0.029(2) Uani 1 1 d . . . . .
H52 H 0.9366 0.5818 0.5145 0.035 Uiso 1 1 calc R U . . .
C53 C 0.4990(16) 0.5894(8) 0.6127(3) 0.029(2) Uani 1 1 d . . . . .
H53 H 0.5378 0.6667 0.6088 0.035 Uiso 1 1 calc R U . . .
C54 C 0.4154(13) 0.5559(8) 0.6557(3) 0.0235(18) Uani 1 1 d . . . . .
H54 H 0.3961 0.6104 0.6799 0.028 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
O1 C1 1.456(10) . ?
O1 C56 1.399(10) . ?
O2 C56 1.415(12) . ?
O2 C16 1.427(11) . ?
O3 C23 1.224(13) . ?
O4 C35 1.450(10) . ?
O4 C36 1.423(11) . ?
N5 C37 1.258(13) . ?
N5 C38 1.396(12) . ?
O6 C48 1.206(14) . ?
O7 C36 1.393(11) . ?
O7 C51 1.463(11) . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
C8 C52 1.287(16) . ?
C1 C7 1.505(12) . ?
C1 C16 1.532(12) . ?
C1 C26 1.511(13) . ?
N2 C9 1.285(14) . ?
N2 C10 1.423(12) . ?
N3 C9 1.389(12) . ?
N3 C17 1.414(14) . ?
N3 C23 1.382(12) . ?
N4 C37 1.391(12) . ?
N4 C42 1.455(13) . ?
N4 C48 1.412(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C2 1.489(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.552(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.513(12) . ?
C4 C5 1.380(14) . ?
C4 C14 1.415(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(14) . ?
C7 C15 1.398(14) . ?
C56 C9 1.537(13) . ?
C56 C22 1.490(14) . ?
C10 C11 1.353(15) . ?
C10 C24 1.424(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.432(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(17) . ?
C13 H13 0.9500 . ?
C13 C25 1.399(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(13) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.420(12) . ?
C17 C22 1.368(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.356(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.415(13) . ?
C23 C24 1.461(14) . ?
C24 C25 1.416(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.331(15) . ?
C27 H27A 0.9500 . ?
C27 H27B 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.519(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.551(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.506(13) . ?
C31 C32 1.347(14) . ?
C31 C54 1.407(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.432(14) . ?
C34 C35 1.493(11) . ?
C34 C53 1.390(13) . ?
C35 C51 1.558(11) . ?
C35 C52 1.524(13) . ?
C36 C37 1.567(12) . ?
C36 C43 1.515(14) . ?
C38 C39 1.400(14) . ?
C38 C49 1.408(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(15) . ?
C40 H40 0.9500 . ?
C40 C41 1.401(18) . ?
C41 H41 0.9500 . ?
C41 C50 1.374(19) . ?
C42 C43 1.380(13) . ?
C42 C47 1.373(14) . ?
C43 C44 1.354(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.415(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.411(16) . ?
C46 H46 0.9500 . ?
C46 C47 1.440(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.492(15) . ?
C49 C50 1.394(13) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.410(13) . ?
C54 H54 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
C56 O1 C1 110.0(6) . . ?
C56 O2 C16 104.9(7) . . ?
C36 O4 C35 109.6(7) . . ?
C37 N5 C38 115.5(8) . . ?
C36 O7 C51 105.2(7) . . ?
H8A C8 H8B 120.0 . . ?
C52 C8 H8A 120.0 . . ?
C52 C8 H8B 120.0 . . ?
O1 C1 C7 110.1(7) . . ?
O1 C1 C16 101.5(6) . . ?
O1 C1 C26 107.2(7) . . ?
C7 C1 C16 114.1(7) . . ?
C7 C1 C26 112.0(7) . . ?
C26 C1 C16 111.3(8) . . ?
C9 N2 C10 115.6(8) . . ?
C9 N3 C17 108.4(8) . . ?
C23 N3 C9 123.0(9) . . ?
C23 N3 C17 128.6(8) . . ?
C37 N4 C42 109.9(7) . . ?
C37 N4 C48 123.2(8) . . ?
C48 N4 C42 126.9(8) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C2 C55 H55A 109.5 . . ?
C2 C55 H55B 109.5 . . ?
C2 C55 H55C 109.5 . . ?
C55 C2 H2A 109.1 . . ?
C55 C2 H2B 109.1 . . ?
C55 C2 C3 112.5(11) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 112.4(9) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C5 C4 C3 122.5(9) . . ?
C5 C4 C14 117.4(8) . . ?
C14 C4 C3 120.1(9) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(8) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(9) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C1 121.0(8) . . ?
C6 C7 C15 118.1(9) . . ?
C15 C7 C1 120.7(8) . . ?
O1 C56 O2 106.5(7) . . ?
O1 C56 C9 110.5(7) . . ?
O1 C56 C22 114.6(8) . . ?
O2 C56 C9 112.9(7) . . ?
O2 C56 C22 111.6(8) . . ?
C22 C56 C9 100.8(7) . . ?
N2 C9 N3 126.4(9) . . ?
N2 C9 C56 124.0(8) . . ?
N3 C9 C56 109.5(8) . . ?
N2 C10 C24 121.2(8) . . ?
C11 C10 N2 118.3(9) . . ?
C11 C10 C24 120.5(9) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(10) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.7(10) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C25 121.7(9) . . ?
C25 C13 H13 119.1 . . ?
C4 C14 H14 119.8 . . ?
C15 C14 C4 120.5(9) . . ?
C15 C14 H14 119.8 . . ?
C7 C15 H15 119.1 . . ?
C14 C15 C7 121.8(9) . . ?
C14 C15 H15 119.1 . . ?
O2 C16 C1 103.9(7) . . ?
O2 C16 H16A 111.0 . . ?
O2 C16 H16B 111.0 . . ?
C1 C16 H16A 111.0 . . ?
C1 C16 H16B 111.0 . . ?
H16A C16 H16B 109.0 . . ?
N3 C17 C18 128.4(9) . . ?
C22 C17 N3 110.5(8) . . ?
C22 C17 C18 121.0(9) . . ?
C17 C18 H18 122.1 . . ?
C19 C18 C17 115.8(9) . . ?
C19 C18 H18 122.1 . . ?
C18 C19 H19 117.8 . . ?
C18 C19 C20 124.5(10) . . ?
C20 C19 H19 117.8 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(10) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 121.2 . . ?
C20 C21 C22 117.5(9) . . ?
C22 C21 H21 121.2 . . ?
C17 C22 C56 110.8(8) . . ?
C17 C22 C21 121.4(9) . . ?
C21 C22 C56 127.8(8) . . ?
O3 C23 N3 121.9(9) . . ?
O3 C23 C24 124.9(8) . . ?
N3 C23 C24 113.1(8) . . ?
C10 C24 C23 120.7(8) . . ?
C25 C24 C10 119.5(9) . . ?
C25 C24 C23 119.8(8) . . ?
C13 C25 C24 118.8(9) . . ?
C13 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C1 C26 H26 117.3 . . ?
C27 C26 C1 125.3(9) . . ?
C27 C26 H26 117.3 . . ?
C26 C27 H27A 120.0 . . ?
C26 C27 H27B 120.0 . . ?
H27A C27 H27B 120.0 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C28 C29 C30 113.8(10) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 C29 111.3(8) . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C32 C31 C30 123.9(10) . . ?
C32 C31 C54 117.4(9) . . ?
C54 C31 C30 118.5(9) . . ?
C31 C32 H32 117.6 . . ?
C31 C32 C33 124.9(10) . . ?
C33 C32 H32 117.6 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.5(9) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 120.7(8) . . ?
C53 C34 C33 116.3(8) . . ?
C53 C34 C35 122.6(9) . . ?
O4 C35 C34 110.5(7) . . ?
O4 C35 C51 102.2(6) . . ?
O4 C35 C52 108.9(7) . . ?
C34 C35 C51 112.4(7) . . ?
C34 C35 C52 112.3(7) . . ?
C52 C35 C51 110.1(7) . . ?
O4 C36 C37 108.3(7) . . ?
O4 C36 C43 113.5(8) . . ?
O7 C36 O4 107.5(7) . . ?
O7 C36 C37 112.1(8) . . ?
O7 C36 C43 112.9(8) . . ?
C43 C36 C37 102.6(7) . . ?
N5 C37 N4 126.6(8) . . ?
N5 C37 C36 125.7(8) . . ?
N4 C37 C36 107.7(8) . . ?
N5 C38 C39 118.4(8) . . ?
N5 C38 C49 124.2(9) . . ?
C39 C38 C49 117.4(9) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(10) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(11) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.0 . . ?
C50 C41 C40 120.0(10) . . ?
C50 C41 H41 120.0 . . ?
C43 C42 N4 110.3(8) . . ?
C47 C42 N4 128.0(9) . . ?
C47 C42 C43 121.7(9) . . ?
C42 C43 C36 109.4(8) . . ?
C44 C43 C36 127.5(9) . . ?
C44 C43 C42 123.0(9) . . ?
C43 C44 H44 120.9 . . ?
C43 C44 C45 118.1(10) . . ?
C45 C44 H44 120.9 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(10) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(9) . . ?
C47 C46 H46 120.0 . . ?
C42 C47 C46 117.1(9) . . ?
C42 C47 H47 121.4 . . ?
C46 C47 H47 121.4 . . ?
O6 C48 N4 122.2(10) . . ?
O6 C48 C49 126.3(9) . . ?
N4 C48 C49 111.5(8) . . ?
C38 C49 C48 118.9(8) . . ?
C50 C49 C38 121.7(10) . . ?
C50 C49 C48 119.4(10) . . ?
C41 C50 C49 119.5(10) . . ?
C41 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
O7 C51 C35 102.7(7) . . ?
O7 C51 H51A 111.2 . . ?
O7 C51 H51B 111.2 . . ?
C35 C51 H51A 111.2 . . ?
C35 C51 H51B 111.2 . . ?
H51A C51 H51B 109.1 . . ?
C8 C52 C35 125.4(9) . . ?
C8 C52 H52 117.3 . . ?
C35 C52 H52 117.3 . . ?
C34 C53 H53 118.8 . . ?
C34 C53 C54 122.4(9) . . ?
C54 C53 H53 118.8 . . ?
C31 C54 C53 119.6(8) . . ?
C31 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?

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 C1 C7 C6 19.3(11) . . . . ?
O1 C1 C7 C15 -165.3(8) . . . . ?
O1 C1 C16 O2 25.8(8) . . . . ?
O1 C1 C26 C27 -114.6(10) . . . . ?
O1 C56 C9 N2 -57.5(11) . . . . ?
O1 C56 C9 N3 120.7(8) . . . . ?
O1 C56 C22 C17 -117.9(9) . . . . ?
O1 C56 C22 C21 60.2(12) . . . . ?
O2 C56 C9 N2 61.7(11) . . . . ?
O2 C56 C9 N3 -120.1(9) . . . . ?
O2 C56 C22 C17 120.8(8) . . . . ?
O2 C56 C22 C21 -61.1(11) . . . . ?
O3 C23 C24 C10 -176.8(10) . . . . ?
O3 C23 C24 C25 5.1(16) . . . . ?
O4 C35 C51 O7 25.0(8) . . . . ?
O4 C35 C52 C8 -115.1(11) . . . . ?
O4 C36 C37 N5 -56.6(12) . . . . ?
O4 C36 C37 N4 122.3(8) . . . . ?
O4 C36 C43 C42 -119.4(8) . . . . ?
O4 C36 C43 C44 64.2(13) . . . . ?
N5 C38 C39 C40 -178.6(10) . . . . ?
N5 C38 C49 C48 0.0(14) . . . . ?
N5 C38 C49 C50 179.8(9) . . . . ?
O6 C48 C49 C38 -179.9(10) . . . . ?
O6 C48 C49 C50 0.2(15) . . . . ?
O7 C36 C37 N5 61.8(12) . . . . ?
O7 C36 C37 N4 -119.4(9) . . . . ?
O7 C36 C43 C42 118.1(8) . . . . ?
O7 C36 C43 C44 -58.4(13) . . . . ?
C1 O1 C56 O2 -16.0(10) . . . . ?
C1 O1 C56 C9 107.0(8) . . . . ?
C1 O1 C56 C22 -140.0(8) . . . . ?
C1 C7 C15 C14 -175.7(9) . . . . ?
N2 C10 C11 C12 179.9(9) . . . . ?
N2 C10 C24 C23 2.3(14) . . . . ?
N2 C10 C24 C25 -179.6(9) . . . . ?
N3 C17 C18 C19 -179.9(9) . . . . ?
N3 C17 C22 C56 -0.4(10) . . . . ?
N3 C17 C22 C21 -178.6(8) . . . . ?
N3 C23 C24 C10 0.1(13) . . . . ?
N3 C23 C24 C25 -178.0(9) . . . . ?
N4 C42 C43 C36 2.6(10) . . . . ?
N4 C42 C43 C44 179.3(9) . . . . ?
N4 C42 C47 C46 179.7(9) . . . . ?
N4 C48 C49 C38 3.1(12) . . . . ?
N4 C48 C49 C50 -176.7(9) . . . . ?
C55 C2 C3 C4 -58.8(15) . . . . ?
C2 C3 C4 C5 98.7(12) . . . . ?
C2 C3 C4 C14 -80.6(13) . . . . ?
C3 C4 C5 C6 -177.5(9) . . . . ?
C3 C4 C14 C15 176.8(10) . . . . ?
C4 C5 C6 C7 -0.4(14) . . . . ?
C4 C14 C15 C7 1.8(15) . . . . ?
C5 C4 C14 C15 -2.6(14) . . . . ?
C5 C6 C7 C1 175.0(8) . . . . ?
C5 C6 C7 C15 -0.5(13) . . . . ?
C6 C7 C15 C14 -0.3(14) . . . . ?
C7 C1 C16 O2 -92.6(8) . . . . ?
C7 C1 C26 C27 6.3(13) . . . . ?
C56 O1 C1 C7 115.0(8) . . . . ?
C56 O1 C1 C16 -6.2(9) . . . . ?
C56 O1 C1 C26 -123.0(8) . . . . ?
C56 O2 C16 C1 -36.3(8) . . . . ?
C9 N2 C10 C11 179.7(9) . . . . ?
C9 N2 C10 C24 -2.8(13) . . . . ?
C9 N3 C17 C18 177.1(8) . . . . ?
C9 N3 C17 C22 -0.2(10) . . . . ?
C9 N3 C23 O3 175.1(9) . . . . ?
C9 N3 C23 C24 -1.9(13) . . . . ?
C9 C56 C22 C17 0.7(9) . . . . ?
C9 C56 C22 C21 178.8(8) . . . . ?
C10 N2 C9 N3 1.1(13) . . . . ?
C10 N2 C9 C56 179.0(8) . . . . ?
C10 C11 C12 C13 -2.6(17) . . . . ?
C10 C24 C25 C13 2.2(15) . . . . ?
C11 C10 C24 C23 179.7(10) . . . . ?
C11 C10 C24 C25 -2.2(15) . . . . ?
C11 C12 C13 C25 2.6(16) . . . . ?
C12 C13 C25 C24 -2.4(15) . . . . ?
C14 C4 C5 C6 1.9(14) . . . . ?
C16 O2 C56 O1 33.0(9) . . . . ?
C16 O2 C56 C9 -88.4(8) . . . . ?
C16 O2 C56 C22 158.9(7) . . . . ?
C16 C1 C7 C6 132.7(9) . . . . ?
C16 C1 C7 C15 -52.0(12) . . . . ?
C16 C1 C26 C27 135.3(9) . . . . ?
C17 N3 C9 N2 178.8(8) . . . . ?
C17 N3 C9 C56 0.7(9) . . . . ?
C17 N3 C23 O3 -1.8(16) . . . . ?
C17 N3 C23 C24 -178.8(8) . . . . ?
C17 C18 C19 C20 1.3(15) . . . . ?
C18 C17 C22 C56 -177.9(8) . . . . ?
C18 C17 C22 C21 3.8(13) . . . . ?
C18 C19 C20 C21 -0.9(16) . . . . ?
C19 C20 C21 C22 1.8(14) . . . . ?
C20 C21 C22 C56 178.9(9) . . . . ?
C20 C21 C22 C17 -3.2(13) . . . . ?
C22 C56 C9 N2 -179.0(8) . . . . ?
C22 C56 C9 N3 -0.8(9) . . . . ?
C22 C17 C18 C19 -2.8(13) . . . . ?
C23 N3 C9 N2 1.4(14) . . . . ?
C23 N3 C9 C56 -176.8(8) . . . . ?
C23 N3 C17 C18 -5.6(15) . . . . ?
C23 N3 C17 C22 177.1(9) . . . . ?
C23 C24 C25 C13 -179.7(9) . . . . ?
C24 C10 C11 C12 2.4(16) . . . . ?
C26 C1 C7 C6 -99.8(10) . . . . ?
C26 C1 C7 C15 75.5(10) . . . . ?
C26 C1 C16 O2 139.5(7) . . . . ?
C28 C29 C30 C31 175.6(10) . . . . ?
C29 C30 C31 C32 56.7(14) . . . . ?
C29 C30 C31 C54 -117.9(11) . . . . ?
C30 C31 C32 C33 -175.0(10) . . . . ?
C30 C31 C54 C53 174.5(9) . . . . ?
C31 C32 C33 C34 0.3(17) . . . . ?
C32 C31 C54 C53 -0.4(14) . . . . ?
C32 C33 C34 C35 173.5(9) . . . . ?
C32 C33 C34 C53 0.6(15) . . . . ?
C33 C34 C35 O4 24.6(12) . . . . ?
C33 C34 C35 C51 138.0(9) . . . . ?
C33 C34 C35 C52 -97.2(10) . . . . ?
C33 C34 C53 C54 -1.3(15) . . . . ?
C34 C35 C51 O7 -93.5(8) . . . . ?
C34 C35 C52 C8 7.6(15) . . . . ?
C34 C53 C54 C31 1.3(15) . . . . ?
C35 O4 C36 O7 -16.5(9) . . . . ?
C35 O4 C36 C37 104.8(8) . . . . ?
C35 O4 C36 C43 -142.0(7) . . . . ?
C35 C34 C53 C54 -174.1(9) . . . . ?
C36 O4 C35 C34 113.8(8) . . . . ?
C36 O4 C35 C51 -6.1(9) . . . . ?
C36 O4 C35 C52 -122.5(8) . . . . ?
C36 O7 C51 C35 -35.8(8) . . . . ?
C36 C43 C44 C45 177.7(9) . . . . ?
C37 N5 C38 C39 177.9(9) . . . . ?
C37 N5 C38 C49 -3.0(14) . . . . ?
C37 N4 C42 C43 -1.2(10) . . . . ?
C37 N4 C42 C47 178.5(9) . . . . ?
C37 N4 C48 O6 179.3(9) . . . . ?
C37 N4 C48 C49 -3.6(12) . . . . ?
C37 C36 C43 C42 -2.8(10) . . . . ?
C37 C36 C43 C44 -179.2(10) . . . . ?
C38 N5 C37 N4 2.8(14) . . . . ?
C38 N5 C37 C36 -178.7(9) . . . . ?
C38 C39 C40 C41 -2.8(17) . . . . ?
C38 C49 C50 C41 0.4(15) . . . . ?
C39 C38 C49 C48 179.1(9) . . . . ?
C39 C38 C49 C50 -1.1(14) . . . . ?
C39 C40 C41 C50 2.0(17) . . . . ?
C40 C41 C50 C49 -0.9(16) . . . . ?
C42 N4 C37 N5 178.2(9) . . . . ?
C42 N4 C37 C36 -0.6(10) . . . . ?
C42 N4 C48 O6 2.3(15) . . . . ?
C42 N4 C48 C49 179.4(8) . . . . ?
C42 C43 C44 C45 1.6(15) . . . . ?
C43 C36 C37 N5 -176.8(9) . . . . ?
C43 C36 C37 N4 2.0(9) . . . . ?
C43 C42 C47 C46 -0.6(14) . . . . ?
C43 C44 C45 C46 -1.7(15) . . . . ?
C44 C45 C46 C47 0.6(15) . . . . ?
C45 C46 C47 C42 0.5(15) . . . . ?
C47 C42 C43 C36 -177.1(8) . . . . ?
C47 C42 C43 C44 -0.5(15) . . . . ?
C48 N4 C37 N5 0.7(15) . . . . ?
C48 N4 C37 C36 -178.1(8) . . . . ?
C48 N4 C42 C43 176.1(8) . . . . ?
C48 N4 C42 C47 -4.2(15) . . . . ?
C48 C49 C50 C41 -179.7(9) . . . . ?
C49 C38 C39 C40 2.3(15) . . . . ?
C51 O7 C36 O4 33.2(9) . . . . ?
C51 O7 C36 C37 -85.6(8) . . . . ?
C51 O7 C36 C43 159.1(7) . . . . ?
C51 C35 C52 C8 133.6(11) . . . . ?
C52 C35 C51 O7 140.5(7) . . . . ?
C53 C34 C35 O4 -163.0(9) . . . . ?
C53 C34 C35 C51 -49.6(12) . . . . ?
C53 C34 C35 C52 75.2(12) . . . . ?
C54 C31 C32 C33 -0.4(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
