# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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 
# this file and to allow appropriate attribution of the data. 
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data_jpa27_2_0msp_a
_database_code_depnum_ccdc_archive 'CCDC 2279619'
loop_
_audit_author_name
_audit_author_address
'Alberto Martinez Cuezva'
;Universidad de Murcia
Spain
;
_audit_update_record             
;
2023-07-05 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2023-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C H2 Cl2), 2(C16 H15 N O), 2(C20 H22 N2 O2)'
_chemical_formula_sum            'C76 H82 Cl8 N6 O6'
_chemical_formula_weight         1459.07
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.7489(8)
_cell_length_b                   15.2963(9)
_cell_length_c                   16.4862(9)
_cell_angle_alpha                85.290(2)
_cell_angle_beta                 82.032(2)
_cell_angle_gamma                87.045(2)
_cell_volume                     3668.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.00
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.535
_exptl_absorpt_coefficient_mu    3.253
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            120345
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.424
_diffrn_reflns_theta_min         2.714
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11728
_reflns_number_total             13442
_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 V8.38A (Bruker AXS Inc.)'
_computing_data_collection       'APEX3 2017.3 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc.)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         13442
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.042
_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)+(0.0531P)²+3.6923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1211
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C6 = C8-C9 = C9-C10
 1.37 with sigma of 0.02
 C5-C10
 1.38 with sigma of 0.02
 C6-C7 = C7-C8
 1.36 with sigma of 0.02
 C5-C9
 2.38 with sigma of 0.04
 C6-C8
 2.36 with sigma of 0.04
 C5-C7 = C7-C9 = C8-C10
 2.37 with sigma of 0.04
 C5-C6 \\sim C6-C7 \\sim C7-C8 \\sim C8-C9 \\sim C9-C10 \\sim C10-C5
 with sigma of 0.02
 C5-C9 \\sim C5-C7 \\sim C9-C7 \\sim C8-C6 \\sim C8-C10 \\sim C10-C6
 with sigma of 0.04
3. Restrained planarity
 C5, C6, C7, C8, C9, C10
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C5, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Cl3')=Sof(Cl4')=Sof(Cl5')=Sof(Cl6')=Sof(H1'A)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=
 Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(H38C)=Sof(H38D)=Sof(H39C)=Sof(H39D)=1-
 FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(Cl5)=Sof(Cl6)=Sof(H1')=Sof(C3')=Sof(H3'A)=Sof(H3'B)=
 Sof(C4')=Sof(H4')=Sof(C5')=Sof(C6')=Sof(H6')=Sof(C7')=Sof(H7')=Sof(C8')=
 Sof(H8')=Sof(C9')=Sof(H9')=Sof(C10')=Sof(H10')=Sof(H38A)=Sof(H38B)=Sof(H39A)=
 Sof(H39B)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C4(H4), C4'(H4'), C42(H42)
7.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C3'(H3'A,H3'B), C37(H37A,H37B), C38(H38A,H38B), C38(H38C,H38D),
 C39(H39A,H39B), C39(H39C,H39D), C40(H40A,H40B), C41(H41A,H41B)
7.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N1'(H1'), N1'(H1'A), N2(H2), N2'(H2'), N3(H3), N3'(H3'), C1(H1A),
 C1'(H1'B), C6(H6), C6'(H6'), C7(H7), C7'(H7'), C8(H8), C8'(H8'), C9(H9),
 C9'(H9'), C10(H10), C10'(H10'), C12(H12), C12'(H12'), C13(H13), C13'(H13'),
 C14(H14), C14'(H14'), C15(H15), C15'(H15'), C16(H16), C16'(H16'), C18(H18),
 C18'(H18'), C19(H19), C19'(H19'), C21(H21), C21'(H21'), C22(H22), C22'(H22'),
 C28(H28), C28'(H28'), C29(H29), C29'(H29'), C30(H30), C30'(H30'), C32(H32),
 C32'(H32'), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
7.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C24'(H24D,H24E,H24F), C25(H25A,H25B,H25C), C25'(H25D,
 H25E,H25F), C35(H35A,H35B,H35C), C35'(H35D,H35E,H35F), C36(H36A,H36B,H36C),
 C36'(H36D,H36E,H36F)
;
_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
Cl1 Cl 0.87484(4) 0.76672(4) 0.48564(4) 0.04060(15) Uani 1 1 d . . . . .
Cl2 Cl 0.94676(6) 0.91031(6) 0.55973(5) 0.0651(2) Uani 1 1 d . . . . .
Cl3 Cl 0.51758(14) 1.07779(16) 0.06447(13) 0.0697(5) Uani 0.735(2) 1 d . . P A
1
Cl3' Cl 0.4975(3) 1.0458(3) 0.0890(3) 0.0543(11) Uani 0.265(2) 1 d . . P A 2
Cl4 Cl 0.65294(18) 1.0704(2) 0.17712(16) 0.0421(4) Uani 0.735(2) 1 d . . P A 1
Cl4' Cl 0.6461(7) 1.0845(7) 0.1729(7) 0.083(3) Uani 0.265(2) 1 d . . P A 2
Cl5 Cl 0.60436(7) 0.61037(10) -0.07294(8) 0.0802(5) Uani 0.735(2) 1 d . . P A 1
Cl5' Cl 0.5815(2) 0.7080(3) -0.0492(2) 0.0716(12) Uani 0.265(2) 1 d . . P A 2
Cl6 Cl 0.70763(15) 0.60568(14) 0.06647(11) 0.0579(4) Uani 0.735(2) 1 d . . P A
1
Cl6' Cl 0.7081(5) 0.5891(4) 0.0326(4) 0.0687(14) Uani 0.265(2) 1 d . . P A 2
Cl7 Cl 0.62069(5) 1.03601(5) 0.43001(5) 0.05438(18) Uani 1 1 d . . . . .
Cl8 Cl 0.78579(4) 1.09102(4) 0.48895(4) 0.04242(15) Uani 1 1 d . . . . .
O1 O 0.65366(9) 0.54317(9) -0.46494(8) 0.0238(3) Uani 1 1 d . . . . .
O1' O 1.03621(10) 0.58194(9) 0.11776(8) 0.0255(3) Uani 1 1 d . . . . .
O2 O 0.43064(9) 0.76115(9) 0.43064(9) 0.0258(3) Uani 1 1 d . . . . .
O2' O 0.88920(10) 0.69088(9) -0.12143(8) 0.0226(3) Uani 1 1 d . . . . .
O3 O 0.07507(9) 0.61057(10) 0.61999(9) 0.0258(3) Uani 1 1 d . . . . .
O3' O 0.65850(10) 0.37946(9) -0.20012(9) 0.0263(3) Uani 1 1 d . . . . .
N1 N 0.57462(11) 0.67285(11) -0.48642(10) 0.0222(3) Uani 1 1 d . . . . .
H1 H 0.531423 0.698953 -0.512671 0.027 Uiso 1 1 calc R U . . .
N1' N 0.93828(16) 0.67648(12) 0.05687(12) 0.0369(5) Uani 1 1 d . . . . .
H1' H 0.917127 0.692991 0.010404 0.044 Uiso 0.735(2) 1 calc R U P A 1
H1'A H 0.888655 0.684206 0.032600 0.044 Uiso 0.265(2) 1 calc R U P A 2
N2 N 0.42022(11) 0.74443(11) 0.29677(11) 0.0236(4) Uani 1 1 d . . . . .
H2 H 0.386381 0.724985 0.262651 0.028 Uiso 1 1 calc R U . . .
N2' N 0.99850(11) 0.69988(10) -0.23370(10) 0.0192(3) Uani 1 1 d . . . . .
H2' H 1.021866 0.672199 -0.277015 0.023 Uiso 1 1 calc R U . . .
N3 N 0.20134(11) 0.51875(11) 0.59713(10) 0.0200(3) Uani 1 1 d . . . . .
H3 H 0.254435 0.511294 0.566318 0.024 Uiso 1 1 calc R U . . .
N3' N 0.77082(12) 0.36699(11) -0.11675(10) 0.0239(4) Uani 1 1 d . . . . .
H3' H 0.824067 0.386452 -0.109634 0.029 Uiso 1 1 calc R U . . .
C1 C 0.50704(13) 0.54206(13) -0.51044(12) 0.0216(4) Uani 1 1 d . . . . .
H1A H 0.465797 0.575333 -0.541473 0.026 Uiso 1 1 calc R U . . .
C1' C 0.97965(13) 0.53980(13) -0.00078(12) 0.0210(4) Uani 1 1 d . . . . .
H1'B H 0.944170 0.557859 -0.043538 0.025 Uiso 1 1 calc R U . . .
C2 C 0.58615(13) 0.58561(13) -0.48632(11) 0.0213(4) Uani 1 1 d . . . . .
C2' C 0.98831(14) 0.60101(13) 0.06259(12) 0.0220(4) Uani 1 1 d . . . . .
C3 C 0.9807(6) 0.7478(5) 0.0992(5) 0.0266(18) Uani 0.265(2) 1 d . . P A 2
H3A H 1.016359 0.721939 0.142549 0.032 Uiso 0.265(2) 1 calc R U P A 2
H3B H 1.020116 0.786050 0.059228 0.032 Uiso 0.265(2) 1 calc R U P A 2
C3' C 0.9177(2) 0.73283(19) 0.12659(18) 0.0271(7) Uani 0.735(2) 1 d . . P A 1
H3'A H 0.957539 0.713290 0.168767 0.033 Uiso 0.735(2) 1 calc R U P A 1
H3'B H 0.853275 0.725523 0.151741 0.033 Uiso 0.735(2) 1 calc R U P A 1
C4 C 0.8943(6) 0.7967(6) 0.1350(5) 0.0229(17) Uani 0.265(2) 1 d . . P A 2
H4 H 0.850578 0.757112 0.170391 0.027 Uiso 0.265(2) 1 calc R U P A 2
C4' C 0.9319(2) 0.8299(2) 0.10072(19) 0.0234(6) Uani 0.735(2) 1 d . . P A 1
H4' H 0.995753 0.835702 0.071673 0.028 Uiso 0.735(2) 1 calc R U P A 1
C5 C 0.8484(11) 0.8522(12) 0.0680(10) 0.022(3) Uani 0.265(2) 1 d D U P A 2
C5' C 0.8663(4) 0.8726(4) 0.0446(4) 0.0239(13) Uani 0.735(2) 1 d . . P A 1
C6 C 0.7577(12) 0.8405(15) 0.0684(12) 0.027(4) Uani 0.265(2) 1 d D U P A 2
H6 H 0.728211 0.797253 0.106238 0.033 Uiso 0.265(2) 1 calc R U P A 2
C6' C 0.7741(6) 0.8516(6) 0.0533(5) 0.0390(18) Uani 0.735(2) 1 d . . P A 1
H6' H 0.752132 0.806032 0.092586 0.047 Uiso 0.735(2) 1 calc R U P A 1
C7 C 0.7077(12) 0.8891(17) 0.0158(13) 0.024(4) Uani 0.265(2) 1 d D U P A 2
H7 H 0.643550 0.882452 0.018897 0.029 Uiso 0.265(2) 1 calc R U P A 2
C7' C 0.7140(6) 0.8970(8) 0.0046(7) 0.053(3) Uani 0.735(2) 1 d . . P A 1
H7' H 0.651749 0.881389 0.011351 0.064 Uiso 0.735(2) 1 calc R U P A 1
C8 C 0.7520(12) 0.9477(17) -0.0415(14) 0.042(5) Uani 0.265(2) 1 d D U P A 2
H8 H 0.719754 0.977472 -0.082308 0.051 Uiso 0.265(2) 1 calc R U P A 2
C8' C 0.7418(6) 0.9612(6) -0.0506(5) 0.0390(15) Uani 0.735(2) 1 d . . P A 1
H8' H 0.699203 0.993368 -0.081004 0.047 Uiso 0.735(2) 1 calc R U P A 1
C9 C 0.8429(11) 0.9639(12) -0.0408(10) 0.037(4) Uani 0.265(2) 1 d D U P A 2
H9 H 0.871789 1.008828 -0.077047 0.044 Uiso 0.265(2) 1 calc R U P A 2
C9' C 0.8312(5) 0.9808(4) -0.0636(4) 0.0399(14) Uani 0.735(2) 1 d . . P A 1
H9' H 0.851942 1.024112 -0.105752 0.048 Uiso 0.735(2) 1 calc R U P A 1
C10 C 0.8914(10) 0.9139(10) 0.0136(9) 0.034(4) Uani 0.265(2) 1 d D U P A 2
H10 H 0.954849 0.922491 0.013107 0.041 Uiso 0.265(2) 1 calc R U P A 2
C10' C 0.8941(4) 0.9377(4) -0.0152(3) 0.0321(11) Uani 0.735(2) 1 d . . P A 1
H10' H 0.956266 0.953717 -0.023824 0.038 Uiso 0.735(2) 1 calc R U P A 1
C11 C 0.62798(14) 0.82674(13) -0.33226(12) 0.0238(4) Uani 1 1 d . . . . .
C11' C 0.92556(18) 0.87314(16) 0.18381(17) 0.0411(6) Uani 1 1 d . . . . .
C12 C 0.63355(15) 0.91591(14) -0.35575(13) 0.0291(5) Uani 1 1 d . . . . .
H12 H 0.598548 0.941634 -0.396424 0.035 Uiso 1 1 calc R U . . .
C12' C 0.84695(18) 0.91682(16) 0.22040(17) 0.0408(6) Uani 1 1 d . . . . .
H12' H 0.792791 0.919937 0.194923 0.049 Uiso 1 1 calc R U . . .
C13 C 0.68986(17) 0.96811(15) -0.32039(15) 0.0346(5) Uani 1 1 d . . . . .
H13 H 0.693588 1.028839 -0.337351 0.042 Uiso 1 1 calc R U . . .
C13' C 0.84686(17) 0.95573(15) 0.29346(15) 0.0361(5) Uani 1 1 d . . . . .
H13' H 0.792738 0.984897 0.317933 0.043 Uiso 1 1 calc R U . . .
C14 C 0.74012(16) 0.93126(16) -0.26070(14) 0.0343(5) Uani 1 1 d . . . . .
H14 H 0.778660 0.966599 -0.236603 0.041 Uiso 1 1 calc R U . . .
C14' C 0.92536(18) 0.95210(14) 0.33062(14) 0.0350(5) Uani 1 1 d . . . . .
H14' H 0.925547 0.979035 0.380508 0.042 Uiso 1 1 calc R U . . .
C15 C 0.73441(16) 0.84297(16) -0.23596(14) 0.0328(5) Uani 1 1 d . . . . .
H15 H 0.768548 0.817907 -0.194400 0.039 Uiso 1 1 calc R U . . .
C15' C 1.00356(18) 0.90920(15) 0.29506(14) 0.0349(5) Uani 1 1 d . . . . .
H15' H 1.057867 0.907020 0.320263 0.042 Uiso 1 1 calc R U . . .
C16 C 0.67905(15) 0.79069(14) -0.27152(13) 0.0278(4) Uani 1 1 d . . . . .
H16 H 0.675881 0.729963 -0.254411 0.033 Uiso 1 1 calc R U . . .
C16' C 1.00311(18) 0.86935(16) 0.22281(15) 0.0367(5) Uani 1 1 d . . . . .
H16' H 1.056962 0.838839 0.199538 0.044 Uiso 1 1 calc R U . . .
C17 C 0.74008(13) 0.60902(13) 0.32568(11) 0.0195(4) Uani 1 1 d . . . . .
C17' C 1.20434(14) 0.72282(13) -0.00812(12) 0.0225(4) Uani 1 1 d . . . . .
C18 C 0.65673(14) 0.57509(13) 0.31472(12) 0.0216(4) Uani 1 1 d . . . . .
H18 H 0.650832 0.513276 0.318761 0.026 Uiso 1 1 calc R U . . .
C18' C 1.17565(14) 0.65412(13) -0.04775(12) 0.0211(4) Uani 1 1 d . . . . .
H18' H 1.192680 0.595330 -0.031083 0.025 Uiso 1 1 calc R U . . .
C19 C 0.58278(13) 0.62950(13) 0.29816(12) 0.0215(4) Uani 1 1 d . . . . .
H19 H 0.527286 0.604471 0.290359 0.026 Uiso 1 1 calc R U . . .
C19' C 1.12258(13) 0.67013(13) -0.11121(11) 0.0205(4) Uani 1 1 d . . . . .
H19' H 1.103302 0.621989 -0.136544 0.025 Uiso 1 1 calc R U . . .
C20 C 0.58831(13) 0.72075(13) 0.29269(12) 0.0209(4) Uani 1 1 d . . . . .
C20' C 1.09714(14) 0.75508(13) -0.13837(12) 0.0209(4) Uani 1 1 d . . . . .
C21 C 0.66959(14) 0.75479(13) 0.30697(13) 0.0236(4) Uani 1 1 d . . . . .
H21 H 0.674336 0.816597 0.305763 0.028 Uiso 1 1 calc R U . . .
C21' C 1.12593(16) 0.82354(13) -0.09904(13) 0.0280(5) Uani 1 1 d . . . . .
H21' H 1.109506 0.882334 -0.116239 0.034 Uiso 1 1 calc R U . . .
C22 C 0.74436(14) 0.69981(13) 0.32306(12) 0.0226(4) Uani 1 1 d . . . . .
H22 H 0.799270 0.724838 0.332415 0.027 Uiso 1 1 calc R U . . .
C22' C 1.17819(16) 0.80778(14) -0.03515(13) 0.0295(5) Uani 1 1 d . . . . .
H22' H 1.196500 0.856005 -0.009321 0.035 Uiso 1 1 calc R U . . .
C23 C 0.51066(14) 0.77906(14) 0.26216(14) 0.0271(5) Uani 1 1 d . . . . .
C23' C 1.04859(14) 0.77521(12) -0.21445(12) 0.0206(4) Uani 1 1 d . . . . .
C24 C 0.51300(16) 0.87485(15) 0.28199(19) 0.0412(6) Uani 1 1 d . . . . .
H24A H 0.569411 0.900372 0.253486 0.062 Uiso 1 1 calc R U . . .
H24B H 0.511233 0.877543 0.341382 0.062 Uiso 1 1 calc R U . . .
H24C H 0.459854 0.907991 0.263811 0.062 Uiso 1 1 calc R U . . .
C24' C 1.12304(15) 0.79222(14) -0.28809(12) 0.0262(4) Uani 1 1 d . . . . .
H24D H 1.164557 0.740298 -0.293698 0.039 Uiso 1 1 calc R U . . .
H24E H 1.157752 0.842779 -0.279384 0.039 Uiso 1 1 calc R U . . .
H24F H 1.094347 0.804427 -0.338221 0.039 Uiso 1 1 calc R U . . .
C25 C 0.51873(16) 0.77447(19) 0.16896(14) 0.0397(6) Uani 1 1 d . . . . .
H25A H 0.471030 0.812930 0.147353 0.060 Uiso 1 1 calc R U . . .
H25B H 0.511162 0.713932 0.156509 0.060 Uiso 1 1 calc R U . . .
H25C H 0.579168 0.793616 0.143401 0.060 Uiso 1 1 calc R U . . .
C25' C 0.98162(15) 0.85506(13) -0.20695(13) 0.0254(4) Uani 1 1 d . . . . .
H25D H 0.951632 0.864502 -0.256584 0.038 Uiso 1 1 calc R U . . .
H25E H 1.015187 0.907156 -0.200516 0.038 Uiso 1 1 calc R U . . .
H25F H 0.935226 0.844584 -0.158955 0.038 Uiso 1 1 calc R U . . .
C26 C 0.38691(13) 0.74089(12) 0.37642(13) 0.0224(4) Uani 1 1 d . . . . .
C26' C 0.92054(13) 0.66991(12) -0.19100(12) 0.0194(4) Uani 1 1 d . . . . .
C27 C 0.29035(13) 0.71198(12) 0.39887(12) 0.0212(4) Uani 1 1 d . . . . .
C27' C 0.87149(13) 0.60808(12) -0.23436(12) 0.0193(4) Uani 1 1 d . . . . .
C28 C 0.22315(14) 0.73619(14) 0.34843(13) 0.0257(4) Uani 1 1 d . . . . .
H28 H 0.238890 0.768416 0.297077 0.031 Uiso 1 1 calc R U . . .
C28' C 0.86904(13) 0.61937(13) -0.31901(12) 0.0202(4) Uani 1 1 d . . . . .
H28' H 0.901428 0.665329 -0.350856 0.024 Uiso 1 1 calc R U . . .
C29 C 0.13333(14) 0.71302(15) 0.37361(14) 0.0289(5) Uani 1 1 d . . . . .
H29 H 0.087572 0.729612 0.339387 0.035 Uiso 1 1 calc R U . . .
C29' C 0.81942(14) 0.56361(13) -0.35670(12) 0.0223(4) Uani 1 1 d . . . . .
H29' H 0.816751 0.572386 -0.414049 0.027 Uiso 1 1 calc R U . . .
C30 C 0.11002(14) 0.66601(14) 0.44806(13) 0.0265(4) Uani 1 1 d . . . . .
H30 H 0.048141 0.651393 0.465317 0.032 Uiso 1 1 calc R U . . .
C30' C 0.77372(14) 0.49514(13) -0.31089(12) 0.0223(4) Uani 1 1 d . . . . .
H30' H 0.739342 0.457513 -0.336863 0.027 Uiso 1 1 calc R U . . .
C31 C 0.17705(13) 0.63988(13) 0.49806(12) 0.0208(4) Uani 1 1 d . . . . .
C31' C 0.77809(13) 0.48135(13) -0.22683(12) 0.0216(4) Uani 1 1 d . . . . .
C32 C 0.26691(13) 0.66365(12) 0.47349(12) 0.0206(4) Uani 1 1 d . . . . .
H32 H 0.312577 0.646863 0.507752 0.025 Uiso 1 1 calc R U . . .
C32' C 0.82520(14) 0.53920(13) -0.18865(12) 0.0209(4) Uani 1 1 d . . . . .
H32' H 0.825818 0.531696 -0.130951 0.025 Uiso 1 1 calc R U . . .
C33 C 0.14689(13) 0.58844(13) 0.57780(12) 0.0212(4) Uani 1 1 d . . . . .
C33' C 0.73002(14) 0.40465(13) -0.18005(12) 0.0231(4) Uani 1 1 d . . . . .
C34 C 0.17653(13) 0.45353(13) 0.66793(12) 0.0211(4) Uani 1 1 d . . . . .
C34' C 0.73202(14) 0.29486(13) -0.05816(12) 0.0238(4) Uani 1 1 d . . . . .
C35 C 0.09084(14) 0.40756(15) 0.65352(14) 0.0292(5) Uani 1 1 d . . . . .
H35A H 0.040303 0.451153 0.649337 0.044 Uiso 1 1 calc R U . . .
H35B H 0.073751 0.364244 0.699560 0.044 Uiso 1 1 calc R U . . .
H35C H 0.103697 0.377911 0.602437 0.044 Uiso 1 1 calc R U . . .
C35' C 0.63723(15) 0.32450(16) -0.01662(13) 0.0312(5) Uani 1 1 d . . . . .
H35D H 0.595154 0.334315 -0.057856 0.047 Uiso 1 1 calc R U . . .
H35E H 0.642052 0.379185 0.009294 0.047 Uiso 1 1 calc R U . . .
H35F H 0.613874 0.278967 0.025264 0.047 Uiso 1 1 calc R U . . .
C36 C 0.15663(15) 0.49877(14) 0.74874(13) 0.0268(4) Uani 1 1 d . . . . .
H36A H 0.205851 0.538365 0.752291 0.040 Uiso 1 1 calc R U . . .
H36B H 0.153150 0.454267 0.795228 0.040 Uiso 1 1 calc R U . . .
H36C H 0.098182 0.532511 0.750224 0.040 Uiso 1 1 calc R U . . .
C36' C 0.72492(15) 0.21342(14) -0.10462(13) 0.0272(4) Uani 1 1 d . . . . .
H36D H 0.694613 0.167488 -0.067098 0.041 Uiso 1 1 calc R U . . .
H36E H 0.786483 0.191993 -0.126554 0.041 Uiso 1 1 calc R U . . .
H36F H 0.689103 0.228619 -0.149978 0.041 Uiso 1 1 calc R U . . .
C37 C 0.84970(18) 0.85671(17) 0.54533(17) 0.0403(6) Uani 1 1 d . . . . .
H37A H 0.808050 0.898925 0.518345 0.048 Uiso 1 1 calc R U . . .
H37B H 0.817128 0.836225 0.599616 0.048 Uiso 1 1 calc R U . . .
C38 C 0.53892(18) 1.10562(19) 0.16168(17) 0.0437(6) Uani 1 1 d . . . . .
H38A H 0.494646 1.077031 0.205180 0.052 Uiso 0.735(2) 1 calc R U P A 1
H38B H 0.531010 1.169952 0.164957 0.052 Uiso 0.735(2) 1 calc R U P A 1
H38C H 0.530760 1.169003 0.145493 0.052 Uiso 0.265(2) 1 calc R U P A 2
H38D H 0.501035 1.093541 0.215504 0.052 Uiso 0.265(2) 1 calc R U P A 2
C39 C 0.6798(2) 0.6631(2) -0.0267(2) 0.0687(9) Uani 1 1 d . . . . .
H39A H 0.653423 0.722145 -0.014368 0.082 Uiso 0.735(2) 1 calc R U P A 1
H39B H 0.736899 0.671104 -0.065497 0.082 Uiso 0.735(2) 1 calc R U P A 1
H39C H 0.711683 0.646726 -0.080570 0.082 Uiso 0.265(2) 1 calc R U P A 2
H39D H 0.712762 0.713681 -0.013233 0.082 Uiso 0.265(2) 1 calc R U P A 2
C40 C 0.68981(18) 1.12446(17) 0.43945(16) 0.0412(6) Uani 1 1 d . . . . .
H40A H 0.711012 1.152033 0.384078 0.049 Uiso 1 1 calc R U . . .
H40B H 0.652622 1.169159 0.471038 0.049 Uiso 1 1 calc R U . . .
C41 C 0.62953(14) 0.72670(13) -0.44556(12) 0.0235(4) Uani 1 1 d . . . . .
H41A H 0.657978 0.772590 -0.485488 0.028 Uiso 1 1 calc R U . . .
H41B H 0.679187 0.689891 -0.423742 0.028 Uiso 1 1 calc R U . . .
C42 C 0.56930(14) 0.77029(13) -0.37446(12) 0.0237(4) Uani 1 1 d . . . . .
H42 H 0.523835 0.810887 -0.399676 0.028 Uiso 1 1 calc R U . . .
C43 C 0.51498(14) 0.70544(14) -0.31454(12) 0.0253(4) Uani 1 1 d . . . . .
C44 C 0.42617(15) 0.72973(16) -0.28081(14) 0.0319(5) Uani 1 1 d . . . . .
H44 H 0.399854 0.784890 -0.298256 0.038 Uiso 1 1 calc R U . . .
C45 C 0.37553(18) 0.67493(19) -0.22231(15) 0.0422(6) Uani 1 1 d . . . . .
H45 H 0.315383 0.692895 -0.199566 0.051 Uiso 1 1 calc R U . . .
C46 C 0.4127(2) 0.59418(18) -0.19717(15) 0.0433(6) Uani 1 1 d . . . . .
H46 H 0.378301 0.556524 -0.156994 0.052 Uiso 1 1 calc R U . . .
C47 C 0.5002(2) 0.56829(16) -0.23068(14) 0.0393(6) Uani 1 1 d . . . . .
H47 H 0.525786 0.512678 -0.213546 0.047 Uiso 1 1 calc R U . . .
C48 C 0.55095(16) 0.62328(14) -0.28929(13) 0.0299(5) Uani 1 1 d . . . . .
H48 H 0.610740 0.604655 -0.312371 0.036 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
Cl1 C37 1.752(2) . ?
Cl2 C37 1.739(3) . ?
Cl3 C38 1.765(3) . ?
Cl3' C38 1.757(6) . ?
Cl4 C38 1.785(4) . ?
Cl4' C38 1.630(12) . ?
Cl5 C39 1.703(4) . ?
Cl5' C39 1.649(4) . ?
Cl6 C39 1.794(4) . ?
Cl6' C39 1.515(7) . ?
Cl7 C40 1.765(3) . ?
Cl8 C40 1.763(3) . ?
O1 C2 1.237(2) . ?
O1' C2' 1.235(2) . ?
O2 C26 1.240(2) . ?
O2' C26' 1.237(2) . ?
O3 C33 1.232(2) . ?
O3' C33' 1.237(2) . ?
N1 H1 0.8800 . ?
N1 C2 1.336(3) . ?
N1 C41 1.449(3) . ?
N1' H1' 0.8800 . ?
N1' H1'A 0.8800 . ?
N1' C2' 1.342(3) . ?
N1' C3 1.544(8) . ?
N1' C3' 1.482(3) . ?
N2 H2 0.8800 . ?
N2 C23 1.482(3) . ?
N2 C26 1.335(3) . ?
N2' H2' 0.8800 . ?
N2' C23' 1.479(2) . ?
N2' C26' 1.344(3) . ?
N3 H3 0.8800 . ?
N3 C33 1.345(3) . ?
N3 C34 1.490(2) . ?
N3' H3' 0.8800 . ?
N3' C33' 1.350(3) . ?
N3' C34' 1.488(2) . ?
C1 C1 1.324(4) 2_664 ?
C1 H1A 0.9500 . ?
C1 C2 1.488(3) . ?
C1' C1' 1.329(4) 2_765 ?
C1' H1'B 0.9500 . ?
C1' C2' 1.481(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.516(12) . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C3' C4' 1.528(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.546(17) . ?
C4 C11' 1.594(9) . ?
C4' H4' 1.0000 . ?
C4' C5' 1.518(7) . ?
C4' C11' 1.559(4) . ?
C5 C6 1.359(11) . ?
C5 C10 1.365(10) . ?
C5' C6' 1.398(7) . ?
C5' C10' 1.379(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.365(12) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.397(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(11) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.325(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(11) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.351(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(10) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.409(6) . ?
C10 H10 0.9500 . ?
C10' H10' 0.9500 . ?
C11 C12 1.390(3) . ?
C11 C16 1.396(3) . ?
C11 C42 1.524(3) . ?
C11' C12' 1.395(4) . ?
C11' C16' 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(3) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(4) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.380(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.379(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(3) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.383(3) . ?
C16 H16 0.9500 . ?
C16' H16' 0.9500 . ?
C17 C18 1.399(3) . ?
C17 C22 1.390(3) . ?
C17 C34 1.529(3) 2_666 ?
C17' C18' 1.395(3) . ?
C17' C22' 1.392(3) . ?
C17' C34' 1.535(3) 2_765 ?
C18 H18 0.9500 . ?
C18 C19 1.381(3) . ?
C18' H18' 0.9500 . ?
C18' C19' 1.390(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(3) . ?
C19' H19' 0.9500 . ?
C19' C20' 1.389(3) . ?
C20 C21 1.388(3) . ?
C20 C23 1.530(3) . ?
C20' C21' 1.390(3) . ?
C20' C23' 1.531(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(3) . ?
C21' H21' 0.9500 . ?
C21' C22' 1.388(3) . ?
C22 H22 0.9500 . ?
C22' H22' 0.9500 . ?
C23 C24 1.530(3) . ?
C23 C25 1.532(3) . ?
C23' C24' 1.535(3) . ?
C23' C25' 1.533(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26 C27 1.501(3) . ?
C26' C27' 1.501(3) . ?
C27 C28 1.397(3) . ?
C27 C32 1.392(3) . ?
C27' C28' 1.397(3) . ?
C27' C32' 1.395(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(3) . ?
C28' H28' 0.9500 . ?
C28' C29' 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(3) . ?
C29' H29' 0.9500 . ?
C29' C30' 1.387(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(3) . ?
C30' H30' 0.9500 . ?
C30' C31' 1.394(3) . ?
C31 C32 1.389(3) . ?
C31 C33 1.500(3) . ?
C31' C32' 1.392(3) . ?
C31' C33' 1.503(3) . ?
C32 H32 0.9500 . ?
C32' H32' 0.9500 . ?
C34 C35 1.533(3) . ?
C34 C36 1.537(3) . ?
C34' C35' 1.533(3) . ?
C34' C36' 1.530(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.545(3) . ?
C42 H42 1.0000 . ?
C42 C43 1.518(3) . ?
C43 C44 1.395(3) . ?
C43 C48 1.393(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(3) . ?
C48 H48 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
C2 N1 H1 118.3 . . ?
C2 N1 C41 123.42(17) . . ?
C41 N1 H1 118.3 . . ?
C2' N1' H1' 119.1 . . ?
C2' N1' H1'A 125.0 . . ?
C2' N1' C3 109.9(3) . . ?
C2' N1' C3' 121.9(2) . . ?
C3 N1' H1'A 125.0 . . ?
C3' N1' H1' 119.1 . . ?
C23 N2 H2 118.0 . . ?
C26 N2 H2 118.0 . . ?
C26 N2 C23 124.09(18) . . ?
C23' N2' H2' 117.1 . . ?
C26' N2' H2' 117.1 . . ?
C26' N2' C23' 125.86(16) . . ?
C33 N3 H3 118.3 . . ?
C33 N3 C34 123.50(16) . . ?
C34 N3 H3 118.3 . . ?
C33' N3' H3' 117.7 . . ?
C33' N3' C34' 124.55(17) . . ?
C34' N3' H3' 117.7 . . ?
C1 C1 H1A 119.3 2_664 . ?
C1 C1 C2 121.4(2) 2_664 . ?
C2 C1 H1A 119.3 . . ?
C1' C1' H1'B 119.2 2_765 . ?
C1' C1' C2' 121.6(2) 2_765 . ?
C2' C1' H1'B 119.2 . . ?
O1 C2 N1 124.30(19) . . ?
O1 C2 C1 121.96(18) . . ?
N1 C2 C1 113.66(17) . . ?
O1' C2' N1' 123.09(19) . . ?
O1' C2' C1' 121.76(18) . . ?
N1' C2' C1' 115.12(18) . . ?
N1' C3 H3A 111.8 . . ?
N1' C3 H3B 111.8 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 N1' 100.0(6) . . ?
C4 C3 H3A 111.8 . . ?
C4 C3 H3B 111.8 . . ?
N1' C3' H3'A 109.1 . . ?
N1' C3' H3'B 109.1 . . ?
N1' C3' C4' 112.7(2) . . ?
H3'A C3' H3'B 107.8 . . ?
C4' C3' H3'A 109.1 . . ?
C4' C3' H3'B 109.1 . . ?
C3 C4 H4 112.4 . . ?
C3 C4 C5 112.0(9) . . ?
C3 C4 C11' 106.9(6) . . ?
C5 C4 H4 112.4 . . ?
C5 C4 C11' 99.9(9) . . ?
C11' C4 H4 112.4 . . ?
C3' C4' H4' 108.1 . . ?
C3' C4' C11' 103.8(3) . . ?
C5' C4' C3' 115.2(3) . . ?
C5' C4' H4' 108.1 . . ?
C5' C4' C11' 113.1(3) . . ?
C11' C4' H4' 108.1 . . ?
C6 C5 C4 115.8(12) . . ?
C6 C5 C10 119.5(12) . . ?
C10 C5 C4 124.5(12) . . ?
C6' C5' C4' 122.2(5) . . ?
C10' C5' C4' 121.1(5) . . ?
C10' C5' C6' 116.6(5) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(12) . . ?
C7 C6 H6 119.1 . . ?
C5' C6' H6' 119.7 . . ?
C7' C6' C5' 120.7(6) . . ?
C7' C6' H6' 119.7 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.4(12) . . ?
C8 C7 H7 120.8 . . ?
C6' C7' H7' 119.2 . . ?
C8' C7' C6' 121.5(7) . . ?
C8' C7' H7' 119.2 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(13) . . ?
C9 C8 H8 119.6 . . ?
C7' C8' H8' 120.2 . . ?
C7' C8' C9' 119.6(6) . . ?
C9' C8' H8' 120.2 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.9(11) . . ?
C10 C9 H9 120.5 . . ?
C8' C9' H9' 119.6 . . ?
C8' C9' C10' 120.8(5) . . ?
C10' C9' H9' 119.6 . . ?
C5 C10 C9 120.2(11) . . ?
C5 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C5' C10' C9' 120.7(4) . . ?
C5' C10' H10' 119.7 . . ?
C9' C10' H10' 119.7 . . ?
C12 C11 C16 118.5(2) . . ?
C12 C11 C42 119.89(19) . . ?
C16 C11 C42 121.56(18) . . ?
C12' C11' C4 108.0(4) . . ?
C12' C11' C4' 123.9(2) . . ?
C16' C11' C4 125.2(3) . . ?
C16' C11' C4' 118.0(2) . . ?
C16' C11' C12' 118.1(2) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C11' C12' H12' 119.6 . . ?
C13' C12' C11' 120.8(2) . . ?
C13' C12' H12' 119.6 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12' C13' H13' 120.0 . . ?
C14' C13' C12' 120.0(2) . . ?
C14' C13' H13' 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13' C14' H14' 120.1 . . ?
C15' C14' C13' 119.7(2) . . ?
C15' C14' H14' 120.1 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
C14' C15' H15' 119.9 . . ?
C14' C15' C16' 120.2(2) . . ?
C16' C15' H15' 119.9 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.5(2) . . ?
C15 C16 H16 119.8 . . ?
C11' C16' H16' 119.4 . . ?
C15' C16' C11' 121.1(2) . . ?
C15' C16' H16' 119.4 . . ?
C18 C17 C34 119.29(17) . 2_666 ?
C22 C17 C18 117.35(18) . . ?
C22 C17 C34 123.13(17) . 2_666 ?
C18' C17' C34' 120.93(18) . 2_765 ?
C22' C17' C18' 117.25(18) . . ?
C22' C17' C34' 121.67(18) . 2_765 ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.44(18) . . ?
C19 C18 H18 119.3 . . ?
C17' C18' H18' 119.4 . . ?
C19' C18' C17' 121.18(18) . . ?
C19' C18' H18' 119.4 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.05(18) . . ?
C20 C19 H19 119.5 . . ?
C18' C19' H19' 119.3 . . ?
C20' C19' C18' 121.38(18) . . ?
C20' C19' H19' 119.3 . . ?
C19 C20 C23 119.81(18) . . ?
C21 C20 C19 117.74(18) . . ?
C21 C20 C23 122.08(18) . . ?
C19' C20' C21' 117.45(18) . . ?
C19' C20' C23' 122.44(17) . . ?
C21' C20' C23' 119.78(17) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.11(18) . . ?
C22 C21 H21 119.4 . . ?
C20' C21' H21' 119.3 . . ?
C22' C21' C20' 121.34(19) . . ?
C22' C21' H21' 119.3 . . ?
C17 C22 C21 121.22(18) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C17' C22' H22' 119.3 . . ?
C21' C22' C17' 121.40(19) . . ?
C21' C22' H22' 119.3 . . ?
N2 C23 C20 110.76(16) . . ?
N2 C23 C24 109.06(18) . . ?
N2 C23 C25 106.36(17) . . ?
C20 C23 C24 113.32(18) . . ?
C20 C23 C25 107.64(18) . . ?
C24 C23 C25 109.5(2) . . ?
N2' C23' C20' 112.70(15) . . ?
N2' C23' C24' 105.77(16) . . ?
N2' C23' C25' 108.46(16) . . ?
C20' C23' C24' 107.25(16) . . ?
C20' C23' C25' 112.67(16) . . ?
C25' C23' C24' 109.76(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23' C25' H25D 109.5 . . ?
C23' C25' H25E 109.5 . . ?
C23' C25' H25F 109.5 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
O2 C26 N2 123.64(19) . . ?
O2 C26 C27 119.94(18) . . ?
N2 C26 C27 116.41(18) . . ?
O2' C26' N2' 124.09(18) . . ?
O2' C26' C27' 120.96(17) . . ?
N2' C26' C27' 114.95(17) . . ?
C28 C27 C26 121.33(18) . . ?
C32 C27 C26 118.87(17) . . ?
C32 C27 C28 119.72(18) . . ?
C28' C27' C26' 121.55(17) . . ?
C32' C27' C26' 119.14(17) . . ?
C32' C27' C28' 119.29(18) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.77(19) . . ?
C29 C28 H28 120.1 . . ?
C27' C28' H28' 119.9 . . ?
C29' C28' C27' 120.18(18) . . ?
C29' C28' H28' 119.9 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.42(19) . . ?
C30 C29 H29 119.8 . . ?
C28' C29' H29' 119.9 . . ?
C30' C29' C28' 120.21(18) . . ?
C30' C29' H29' 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.23(19) . . ?
C31 C30 H30 119.9 . . ?
C29' C30' H30' 119.9 . . ?
C29' C30' C31' 120.20(18) . . ?
C31' C30' H30' 119.9 . . ?
C30 C31 C33 117.31(18) . . ?
C32 C31 C30 119.55(19) . . ?
C32 C31 C33 123.13(17) . . ?
C30' C31' C33' 118.44(18) . . ?
C32' C31' C30' 119.46(18) . . ?
C32' C31' C33' 122.09(17) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.30(18) . . ?
C31 C32 H32 119.9 . . ?
C27' C32' H32' 119.7 . . ?
C31' C32' C27' 120.58(18) . . ?
C31' C32' H32' 119.7 . . ?
O3 C33 N3 124.51(19) . . ?
O3 C33 C31 119.51(18) . . ?
N3 C33 C31 115.97(17) . . ?
O3' C33' N3' 124.10(18) . . ?
O3' C33' C31' 120.72(18) . . ?
N3' C33' C31' 115.18(17) . . ?
N3 C34 C17 107.26(15) . 2_666 ?
N3 C34 C35 108.49(16) . . ?
N3 C34 C36 110.88(16) . . ?
C17 C34 C35 113.52(17) 2_666 . ?
C17 C34 C36 107.34(16) 2_666 . ?
C35 C34 C36 109.35(17) . . ?
N3' C34' C17' 107.56(15) . 2_765 ?
N3' C34' C35' 109.45(17) . . ?
N3' C34' C36' 109.35(16) . . ?
C35' C34' C17' 108.39(17) . 2_765 ?
C36' C34' C17' 111.67(17) . 2_765 ?
C36' C34' C35' 110.35(17) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35E 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34' C36' H36D 109.5 . . ?
C34' C36' H36E 109.5 . . ?
C34' C36' H36F 109.5 . . ?
H36D C36' H36E 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
Cl1 C37 H37A 109.0 . . ?
Cl1 C37 H37B 109.0 . . ?
Cl2 C37 Cl1 113.06(15) . . ?
Cl2 C37 H37A 109.0 . . ?
Cl2 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
Cl3 C38 Cl4 109.65(18) . . ?
Cl3 C38 H38A 109.7 . . ?
Cl3 C38 H38B 109.7 . . ?
Cl3' C38 H38C 108.5 . . ?
Cl3' C38 H38D 108.5 . . ?
Cl4 C38 H38A 109.7 . . ?
Cl4 C38 H38B 109.7 . . ?
Cl4' C38 Cl3' 115.1(5) . . ?
Cl4' C38 H38C 108.5 . . ?
Cl4' C38 H38D 108.5 . . ?
H38A C38 H38B 108.2 . . ?
H38C C38 H38D 107.5 . . ?
Cl5 C39 Cl6 113.4(2) . . ?
Cl5 C39 H39A 108.9 . . ?
Cl5 C39 H39B 108.9 . . ?
Cl5' C39 H39C 103.4 . . ?
Cl5' C39 H39D 103.4 . . ?
Cl6 C39 H39A 108.9 . . ?
Cl6 C39 H39B 108.9 . . ?
Cl6' C39 Cl5' 135.2(4) . . ?
Cl6' C39 H39C 103.4 . . ?
Cl6' C39 H39D 103.4 . . ?
H39A C39 H39B 107.7 . . ?
H39C C39 H39D 105.2 . . ?
Cl7 C40 H40A 109.1 . . ?
Cl7 C40 H40B 109.1 . . ?
Cl8 C40 Cl7 112.28(14) . . ?
Cl8 C40 H40A 109.1 . . ?
Cl8 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
N1 C41 H41A 109.6 . . ?
N1 C41 H41B 109.6 . . ?
N1 C41 C42 110.24(16) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
C11 C42 C41 109.58(16) . . ?
C11 C42 H42 106.9 . . ?
C41 C42 H42 106.9 . . ?
C43 C42 C11 112.58(17) . . ?
C43 C42 C41 113.45(17) . . ?
C43 C42 H42 106.9 . . ?
C44 C43 C42 119.0(2) . . ?
C48 C43 C42 122.89(19) . . ?
C48 C43 C44 118.1(2) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.3(2) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.9(2) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(2) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.3(2) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.7(2) . . ?
C47 C48 H48 119.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O2 0.88 2.02 2.900(2) 178.0 1_554 yes
N2 H2 O3' 0.88 2.15 2.952(2) 151.2 2_665 yes
N2' H2' O3 0.88 2.05 2.930(2) 178.4 1_654 yes
N3' H3' O1' 0.88 2.12 2.987(2) 166.5 2_765 yes

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
O2 C26 C27 C28 142.2(2) . . . . ?
O2 C26 C27 C32 -34.6(3) . . . . ?
O2' C26' C27' C28' 142.70(19) . . . . ?
O2' C26' C27' C32' -35.5(3) . . . . ?
N1 C41 C42 C11 -179.91(16) . . . . ?
N1 C41 C42 C43 53.3(2) . . . . ?
N1' C3 C4 C5 -72.8(10) . . . . ?
N1' C3 C4 C11' 178.7(5) . . . . ?
N1' C3' C4' C5' 66.6(4) . . . . ?
N1' C3' C4' C11' -169.2(2) . . . . ?
N2 C26 C27 C28 -36.7(3) . . . . ?
N2 C26 C27 C32 146.41(18) . . . . ?
N2' C26' C27' C28' -36.7(3) . . . . ?
N2' C26' C27' C32' 145.05(18) . . . . ?
C1 C1 C2 O1 18.6(3) 2_664 . . . ?
C1 C1 C2 N1 -158.4(2) 2_664 . . . ?
C1' C1' C2' O1' 2.6(4) 2_765 . . . ?
C1' C1' C2' N1' -175.3(2) 2_765 . . . ?
C2 N1 C41 C42 -114.9(2) . . . . ?
C2' N1' C3 C4 -144.4(5) . . . . ?
C2' N1' C3' C4' 134.6(3) . . . . ?
C3 N1' C2' O1' 25.5(5) . . . . ?
C3 N1' C2' C1' -156.6(4) . . . . ?
C3 C4 C5 C6 129.0(13) . . . . ?
C3 C4 C5 C10 -55(2) . . . . ?
C3 C4 C11' C12' -177.5(5) . . . . ?
C3 C4 C11' C16' -30.8(8) . . . . ?
C3' N1' C2' O1' -15.7(4) . . . . ?
C3' N1' C2' C1' 162.2(2) . . . . ?
C3' C4' C5' C6' 37.1(7) . . . . ?
C3' C4' C5' C10' -146.2(4) . . . . ?
C3' C4' C11' C12' -98.8(3) . . . . ?
C3' C4' C11' C16' 82.5(3) . . . . ?
C4 C5 C6 C7 176.0(18) . . . . ?
C4 C5 C10 C9 -176.0(16) . . . . ?
C4 C11' C12' C13' 149.8(4) . . . . ?
C4 C11' C16' C15' -145.0(5) . . . . ?
C4' C5' C6' C7' 175.1(7) . . . . ?
C4' C5' C10' C9' -176.0(6) . . . . ?
C4' C11' C12' C13' -178.3(3) . . . . ?
C4' C11' C16' C15' 177.5(3) . . . . ?
C5 C4 C11' C12' 65.8(8) . . . . ?
C5 C4 C11' C16' -147.5(7) . . . . ?
C5 C6 C7 C8 4(2) . . . . ?
C5' C4' C11' C12' 26.8(5) . . . . ?
C5' C4' C11' C16' -151.9(3) . . . . ?
C5' C6' C7' C8' -0.3(11) . . . . ?
C6 C5 C10 C9 0(2) . . . . ?
C6 C7 C8 C9 -7(3) . . . . ?
C6' C5' C10' C9' 0.9(8) . . . . ?
C6' C7' C8' C9' 3.4(14) . . . . ?
C7 C8 C9 C10 6(4) . . . . ?
C7' C8' C9' C10' -4.3(13) . . . . ?
C8 C9 C10 C5 -3(3) . . . . ?
C8' C9' C10' C5' 2.1(10) . . . . ?
C10 C5 C6 C7 -0.3(18) . . . . ?
C10' C5' C6' C7' -1.8(8) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C11 C42 C43 C44 92.4(2) . . . . ?
C11 C42 C43 C48 -85.4(2) . . . . ?
C11' C4 C5 C6 -118.1(13) . . . . ?
C11' C4 C5 C10 57.9(18) . . . . ?
C11' C4' C5' C6' -82.1(6) . . . . ?
C11' C4' C5' C10' 94.6(5) . . . . ?
C11' C12' C13' C14' 0.5(4) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
C12 C11 C42 C41 94.4(2) . . . . ?
C12 C11 C42 C43 -138.3(2) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C12' C11' C16' C15' -1.3(4) . . . . ?
C12' C13' C14' C15' -0.4(3) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C13' C14' C15' C16' -0.5(3) . . . . ?
C14 C15 C16 C11 -0.5(3) . . . . ?
C14' C15' C16' C11' 1.4(4) . . . . ?
C16 C11 C12 C13 0.9(3) . . . . ?
C16 C11 C42 C41 -83.7(2) . . . . ?
C16 C11 C42 C43 43.5(3) . . . . ?
C16' C11' C12' C13' 0.4(4) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C17' C18' C19' C20' 0.9(3) . . . . ?
C18 C17 C22 C21 -2.4(3) . . . . ?
C18 C19 C20 C21 -1.9(3) . . . . ?
C18 C19 C20 C23 171.16(19) . . . . ?
C18' C17' C22' C21' -0.2(3) . . . . ?
C18' C19' C20' C21' -0.7(3) . . . . ?
C18' C19' C20' C23' 172.59(18) . . . . ?
C19 C20 C21 C22 2.4(3) . . . . ?
C19 C20 C23 N2 40.9(3) . . . . ?
C19 C20 C23 C24 163.8(2) . . . . ?
C19 C20 C23 C25 -75.0(2) . . . . ?
C19' C20' C21' C22' 0.1(3) . . . . ?
C19' C20' C23' N2' 24.2(3) . . . . ?
C19' C20' C23' C24' -91.8(2) . . . . ?
C19' C20' C23' C25' 147.29(19) . . . . ?
C20 C21 C22 C17 -0.2(3) . . . . ?
C20' C21' C22' C17' 0.4(4) . . . . ?
C21 C20 C23 N2 -146.31(19) . . . . ?
C21 C20 C23 C24 -23.4(3) . . . . ?
C21 C20 C23 C25 97.8(2) . . . . ?
C21' C20' C23' N2' -162.70(18) . . . . ?
C21' C20' C23' C24' 81.3(2) . . . . ?
C21' C20' C23' C25' -39.6(3) . . . . ?
C22 C17 C18 C19 2.9(3) . . . . ?
C22' C17' C18' C19' -0.5(3) . . . . ?
C23 N2 C26 O2 -4.7(3) . . . . ?
C23 N2 C26 C27 174.18(17) . . . . ?
C23 C20 C21 C22 -170.50(19) . . . . ?
C23' N2' C26' O2' -14.0(3) . . . . ?
C23' N2' C26' C27' 165.40(16) . . . . ?
C23' C20' C21' C22' -173.4(2) . . . . ?
C26 N2 C23 C20 65.8(3) . . . . ?
C26 N2 C23 C24 -59.5(3) . . . . ?
C26 N2 C23 C25 -177.50(19) . . . . ?
C26 C27 C28 C29 -175.89(19) . . . . ?
C26 C27 C32 C31 176.59(17) . . . . ?
C26' N2' C23' C20' 72.1(2) . . . . ?
C26' N2' C23' C24' -171.00(17) . . . . ?
C26' N2' C23' C25' -53.3(2) . . . . ?
C26' C27' C28' C29' -176.88(18) . . . . ?
C26' C27' C32' C31' 179.20(17) . . . . ?
C27 C28 C29 C30 -0.2(3) . . . . ?
C27' C28' C29' C30' -1.5(3) . . . . ?
C28 C27 C32 C31 -0.3(3) . . . . ?
C28 C29 C30 C31 -1.2(3) . . . . ?
C28' C27' C32' C31' 0.9(3) . . . . ?
C28' C29' C30' C31' -0.6(3) . . . . ?
C29 C30 C31 C32 1.8(3) . . . . ?
C29 C30 C31 C33 -179.57(19) . . . . ?
C29' C30' C31' C32' 2.9(3) . . . . ?
C29' C30' C31' C33' -178.08(18) . . . . ?
C30 C31 C32 C27 -1.1(3) . . . . ?
C30 C31 C33 O3 -42.2(3) . . . . ?
C30 C31 C33 N3 136.48(19) . . . . ?
C30' C31' C32' C27' -3.1(3) . . . . ?
C30' C31' C33' O3' -32.6(3) . . . . ?
C30' C31' C33' N3' 147.10(19) . . . . ?
C32 C27 C28 C29 0.9(3) . . . . ?
C32 C31 C33 O3 136.3(2) . . . . ?
C32 C31 C33 N3 -45.0(3) . . . . ?
C32' C27' C28' C29' 1.3(3) . . . . ?
C32' C31' C33' O3' 146.4(2) . . . . ?
C32' C31' C33' N3' -33.9(3) . . . . ?
C33 N3 C34 C17 -174.05(17) . . . 2_666 ?
C33 N3 C34 C35 63.0(2) . . . . ?
C33 N3 C34 C36 -57.1(2) . . . . ?
C33 C31 C32 C27 -179.57(18) . . . . ?
C33' N3' C34' C17' -175.13(19) . . . 2_765 ?
C33' N3' C34' C35' -57.6(3) . . . . ?
C33' N3' C34' C36' 63.4(3) . . . . ?
C33' C31' C32' C27' 177.96(18) . . . . ?
C34 N3 C33 O3 6.8(3) . . . . ?
C34 N3 C33 C31 -171.83(17) . . . . ?
C34 C17 C18 C19 -171.63(18) 2_666 . . . ?
C34 C17 C22 C21 171.91(18) 2_666 . . . ?
C34' N3' C33' O3' -5.2(3) . . . . ?
C34' N3' C33' C31' 175.12(18) . . . . ?
C34' C17' C18' C19' -176.07(18) 2_765 . . . ?
C34' C17' C22' C21' 175.4(2) 2_765 . . . ?
C41 N1 C2 O1 -13.6(3) . . . . ?
C41 N1 C2 C1 163.34(17) . . . . ?
C41 C42 C43 C44 -142.44(19) . . . . ?
C41 C42 C43 C48 39.8(3) . . . . ?
C42 C11 C12 C13 -177.28(19) . . . . ?
C42 C11 C16 C15 177.80(19) . . . . ?
C42 C43 C44 C45 -176.3(2) . . . . ?
C42 C43 C48 C47 176.3(2) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
C44 C43 C48 C47 -1.5(3) . . . . ?
C44 C45 C46 C47 -0.2(4) . . . . ?
C45 C46 C47 C48 0.2(4) . . . . ?
C46 C47 C48 C43 0.7(3) . . . . ?
C48 C43 C44 C45 1.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
