# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

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

data_shorty_c5_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1994725'
loop_
_audit_author_name
_audit_author_address
'Raul Hernandez Sanchez'
;University of Pittsburgh
United States of America
;
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_audit_creation_date             2019-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        tubular[4,8]arene
_chemical_formula_moiety         'C52 H40 N4 O4, 0.5(C2 H3 N)'
_chemical_formula_sum            'C53 H41.50 N4.50 O4'
_chemical_formula_weight         805.40
_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'



# start Validation Reply Form
_vrf_RINTA01_shorty_c5_0m_a      
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Reflections above 2theta=60 are weak.
;
_vrf_PLAT020_shorty_c5_0m_a      
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.288 Report
RESPONSE: Reflections above 2theta=60 are weak.
;
# end Validation Reply Form



_cell_length_a                   16.087(3)
_cell_length_b                   25.358(5)
_cell_length_c                   21.354(4)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     8711(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4744
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      52.01
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.4477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1392 before and 0.0641 after correction. The Ratio of minimum to maximum transmission is 0.5942. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2880
_diffrn_reflns_av_unetI/netI     0.1221
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            86455
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.306
_diffrn_reflns_theta_min         2.705
_diffrn_ambient_temperature      149.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3540
_reflns_number_total             8540
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 V2014.9-0'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_gt           0.0786
_refine_ls_restrained_S_all      0.957
_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)+(0.1177P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2527
_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. Others
 Fixed Sof: H2SA(0.5) H2SB(0.5) H2SC(0.5)
3.a Ternary CH refined with riding coordinates:
 C33(H33), C40(H40)
3.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C50(H50A,
 H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C23(H23), C24(H24), C29(H29), C32(H32), C36(H36), C39(H39),
  C43(H43), C44(H44)
3.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C54(H54A,H54B,H54C), C2S(H2SA,H2SB,H2SC)
;
_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 0.59707(19) 0.65508(13) 0.65408(14) 0.0436(8) Uani 1 1 d . . . . .
O2 O 0.5242(2) 0.57879(13) 0.58098(15) 0.0464(8) Uani 1 1 d . . . . .
O3 O 0.3381(2) 0.58002(14) 0.40470(16) 0.0530(9) Uani 1 1 d . . . . .
O4 O 0.2602(2) 0.65469(15) 0.33335(16) 0.0550(10) Uani 1 1 d . . . . .
N1 N 0.7169(3) 0.65024(17) 0.59541(18) 0.0475(10) Uani 1 1 d . . . . .
N2 N 0.6416(3) 0.57348(17) 0.5203(2) 0.0484(11) Uani 1 1 d . . . . .
N3 N 0.4447(3) 0.57394(18) 0.3327(2) 0.0548(12) Uani 1 1 d . . . . .
N4 N 0.3631(3) 0.64952(19) 0.2590(2) 0.0559(12) Uani 1 1 d . . . . .
C1 C 0.7233(3) 0.5446(2) 0.4049(3) 0.0536(14) Uani 1 1 d . . . . .
C2 C 0.6496(3) 0.5153(2) 0.4052(3) 0.0510(13) Uani 1 1 d . . . . .
H2 H 0.636232 0.494618 0.440923 0.061 Uiso 1 1 calc R . . . .
C3 C 0.5956(4) 0.5158(2) 0.3547(3) 0.0565(14) Uani 1 1 d . . . . .
H3 H 0.545871 0.495702 0.356563 0.068 Uiso 1 1 calc R . . . .
C4 C 0.6130(3) 0.5454(2) 0.3011(2) 0.0492(13) Uani 1 1 d . . . . .
C5 C 0.6923(3) 0.5688(2) 0.2971(3) 0.0580(15) Uani 1 1 d . . . . .
H5 H 0.709107 0.585056 0.259068 0.070 Uiso 1 1 calc R . . . .
C6 C 0.7459(3) 0.5684(2) 0.3477(3) 0.0567(14) Uani 1 1 d . . . . .
H6 H 0.798949 0.584506 0.343859 0.068 Uiso 1 1 calc R . . . .
C7 C 0.5515(3) 0.5643(2) 0.2541(3) 0.0598(15) Uani 1 1 d . . . . .
C8 C 0.4742(3) 0.5870(2) 0.2744(3) 0.0561(15) Uani 1 1 d . . . . .
C9 C 0.4343(3) 0.6249(2) 0.2379(3) 0.0562(15) Uani 1 1 d . . . . .
C10 C 0.4680(3) 0.6406(2) 0.1780(2) 0.0581(15) Uani 1 1 d . . . . .
C11 C 0.5322(3) 0.6101(3) 0.1550(3) 0.0653(16) Uani 1 1 d . . . . .
H11 H 0.548310 0.614078 0.112433 0.078 Uiso 1 1 calc R . . . .
C12 C 0.5739(4) 0.5737(3) 0.1920(3) 0.0664(17) Uani 1 1 d . . . . .
H12 H 0.619124 0.554646 0.174504 0.080 Uiso 1 1 calc R . . . .
C13 C 0.4534(3) 0.6943(3) 0.1546(2) 0.0597(15) Uani 1 1 d . . . . .
C14 C 0.3783(3) 0.7231(2) 0.1574(2) 0.0604(16) Uani 1 1 d . . . . .
H14 H 0.326894 0.704662 0.159267 0.073 Uiso 1 1 calc R . . . .
C15 C 0.5253(3) 0.7231(2) 0.1404(2) 0.0606(16) Uani 1 1 d . . . . .
H15 H 0.575121 0.704822 0.130536 0.073 Uiso 1 1 calc R . . . .
C16 C 0.7679(3) 0.5641(2) 0.4603(2) 0.0514(13) Uani 1 1 d . . . . .
C17 C 0.8534(3) 0.5727(2) 0.4593(3) 0.0594(15) Uani 1 1 d . . . . .
H17 H 0.887167 0.552442 0.431812 0.071 Uiso 1 1 calc R . . . .
C18 C 0.8904(3) 0.6102(2) 0.4975(3) 0.0630(16) Uani 1 1 d . . . . .
H18 H 0.948859 0.614992 0.494532 0.076 Uiso 1 1 calc R . . . .
C19 C 0.8467(3) 0.6411(2) 0.5399(2) 0.0535(14) Uani 1 1 d . . . . .
C20 C 0.7616(3) 0.6257(2) 0.5500(2) 0.0495(13) Uani 1 1 d . . . . .
C21 C 0.7236(3) 0.5868(2) 0.5113(2) 0.0506(13) Uani 1 1 d . . . . .
C22 C 0.8745(3) 0.6945(2) 0.5583(3) 0.0527(14) Uani 1 1 d . . . . .
C23 C 0.9156(3) 0.7230(2) 0.5115(3) 0.0575(15) Uani 1 1 d . . . . .
H23 H 0.944004 0.704556 0.479199 0.069 Uiso 1 1 calc R . . . .
C24 C 0.8487(3) 0.7228(2) 0.6106(2) 0.0497(13) Uani 1 1 d . . . . .
H24 H 0.830762 0.704395 0.646893 0.060 Uiso 1 1 calc R . . . .
C25 C 0.6399(3) 0.6350(2) 0.6033(2) 0.0420(12) Uani 1 1 d . . . . .
C26 C 0.6024(3) 0.5957(2) 0.5654(2) 0.0427(12) Uani 1 1 d . . . . .
C27 C 0.3760(3) 0.5970(2) 0.3501(2) 0.0524(14) Uani 1 1 d . . . . .
C28 C 0.3355(3) 0.6352(2) 0.3131(2) 0.0516(14) Uani 1 1 d . . . . .
C29 C 0.5994(4) 0.750000 0.6472(3) 0.0413(16) Uani 1 2 d S T P . .
H29 H 0.658443 0.750001 0.646808 0.050 Uiso 1 2 calc RS T P . .
C30 C 0.5555(3) 0.70361(19) 0.6475(2) 0.0388(11) Uani 1 1 d . . . . .
C31 C 0.4679(3) 0.70197(19) 0.6490(2) 0.0377(10) Uani 1 1 d . . . . .
C32 C 0.4278(4) 0.750000 0.6494(3) 0.0431(17) Uani 1 2 d S T P . .
H32 H 0.368791 0.750000 0.649946 0.052 Uiso 1 2 calc RS T P . .
C33 C 0.4220(3) 0.64995(19) 0.6505(2) 0.0414(11) Uani 1 1 d . . . . .
H33 H 0.461085 0.623307 0.668513 0.050 Uiso 1 1 calc R . . . .
C34 C 0.4020(3) 0.63215(19) 0.5845(2) 0.0397(11) Uani 1 1 d . . . . .
C35 C 0.4556(3) 0.60050(19) 0.5497(2) 0.0414(11) Uani 1 1 d . . . . .
C36 C 0.4378(3) 0.58373(19) 0.4894(2) 0.0458(12) Uani 1 1 d . . . . .
H36 H 0.475035 0.561688 0.466955 0.055 Uiso 1 1 calc R . . . .
C37 C 0.3637(3) 0.6003(2) 0.4633(2) 0.0459(12) Uani 1 1 d . . . . .
C38 C 0.3075(3) 0.6328(2) 0.4940(2) 0.0441(12) Uani 1 1 d . . . . .
C39 C 0.3289(3) 0.64879(19) 0.5546(2) 0.0416(11) Uani 1 1 d . . . . .
H39 H 0.292472 0.671836 0.576422 0.050 Uiso 1 1 calc R . . . .
C40 C 0.2259(3) 0.6500(2) 0.4637(2) 0.0505(13) Uani 1 1 d . . . . .
H40 H 0.211542 0.622910 0.431402 0.061 Uiso 1 1 calc R . . . .
C41 C 0.2388(3) 0.7019(2) 0.4295(2) 0.0477(13) Uani 1 1 d . . . . .
C42 C 0.2591(3) 0.7029(2) 0.3653(2) 0.0517(14) Uani 1 1 d . . . . .
C43 C 0.2686(4) 0.750000 0.3344(3) 0.052(2) Uani 1 2 d S T P . .
H43 H 0.281772 0.750000 0.291005 0.063 Uiso 1 2 calc RS T P . .
C44 C 0.2305(4) 0.750000 0.4587(3) 0.0456(18) Uani 1 2 d S T P . .
H44 H 0.218115 0.749999 0.502185 0.055 Uiso 1 2 calc RS T P . .
C45 C 0.1528(3) 0.6525(2) 0.5102(2) 0.0512(14) Uani 1 1 d . . . . .
H45A H 0.166743 0.678268 0.543364 0.061 Uiso 1 1 calc R . . . .
H45B H 0.103339 0.665949 0.487736 0.061 Uiso 1 1 calc R . . . .
C46 C 0.1304(3) 0.6009(2) 0.5408(3) 0.0573(14) Uani 1 1 d . . . . .
H46A H 0.181786 0.582309 0.553581 0.069 Uiso 1 1 calc R . . . .
H46B H 0.100645 0.578310 0.510333 0.069 Uiso 1 1 calc R . . . .
C47 C 0.0754(4) 0.6098(2) 0.5981(3) 0.0637(16) Uani 1 1 d . . . . .
H47A H 0.107945 0.629739 0.629625 0.076 Uiso 1 1 calc R . . . .
H47B H 0.027924 0.632260 0.585553 0.076 Uiso 1 1 calc R . . . .
C48 C 0.0418(4) 0.5609(3) 0.6289(3) 0.0760(19) Uani 1 1 d . . . . .
H48A H 0.088510 0.537995 0.641948 0.091 Uiso 1 1 calc R . . . .
H48B H 0.007461 0.541058 0.598456 0.091 Uiso 1 1 calc R . . . .
C49 C -0.0107(4) 0.5751(3) 0.6859(4) 0.094(2) Uani 1 1 d . . . . .
H49A H -0.057171 0.597618 0.672819 0.141 Uiso 1 1 calc GR . . . .
H49B H 0.023622 0.594088 0.716340 0.141 Uiso 1 1 calc GR . . . .
H49C H -0.032454 0.542837 0.705036 0.141 Uiso 1 1 calc GR . . . .
C50 C 0.3458(3) 0.6519(2) 0.6941(2) 0.0448(12) Uani 1 1 d . . . . .
H50A H 0.363322 0.666479 0.735073 0.054 Uiso 1 1 calc R . . . .
H50B H 0.304400 0.676465 0.676029 0.054 Uiso 1 1 calc R . . . .
C51 C 0.3040(3) 0.5987(2) 0.7051(2) 0.0499(13) Uani 1 1 d . . . . .
H51A H 0.344817 0.573882 0.723350 0.060 Uiso 1 1 calc R . . . .
H51B H 0.285173 0.584130 0.664535 0.060 Uiso 1 1 calc R . . . .
C52 C 0.2294(3) 0.6039(2) 0.7493(3) 0.0621(15) Uani 1 1 d . . . . .
H52A H 0.246445 0.624851 0.786290 0.075 Uiso 1 1 calc R . . . .
H52B H 0.184918 0.623696 0.727555 0.075 Uiso 1 1 calc R . . . .
C53 C 0.1942(4) 0.5514(2) 0.7717(3) 0.0710(18) Uani 1 1 d . . . . .
H53A H 0.138402 0.557340 0.789971 0.085 Uiso 1 1 calc R . . . .
H53B H 0.187806 0.527482 0.735414 0.085 Uiso 1 1 calc R . . . .
C54 C 0.2483(4) 0.5259(2) 0.8192(3) 0.0736(19) Uani 1 1 d . . . . .
H54A H 0.301256 0.515937 0.799855 0.110 Uiso 1 1 calc GR . . . .
H54B H 0.220700 0.494304 0.835539 0.110 Uiso 1 1 calc GR . . . .
H54C H 0.258683 0.550606 0.853641 0.110 Uiso 1 1 calc GR . . . .
N1S N 1.1927(4) 0.750000 0.6393(3) 0.0660(19) Uani 1 2 d S T P . .
C1S C 1.1290(5) 0.750000 0.6611(4) 0.057(2) Uani 1 2 d S T P . .
C2S C 1.0450(5) 0.750000 0.6863(4) 0.085(3) Uani 1 2 d S T P . .
H2SA H 1.006811 0.765040 0.655318 0.128 Uiso 0.5 1 calc GR . . A -1
H2SB H 1.043399 0.771222 0.724619 0.128 Uiso 0.5 1 calc GR . . A -1
H2SC H 1.028224 0.713738 0.695876 0.128 Uiso 0.5 1 calc GR . . A -1


_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 C25 1.382(5) . ?
O1 C30 1.407(5) . ?
O2 C26 1.370(5) . ?
O2 C35 1.403(6) . ?
O3 C27 1.385(6) . ?
O3 C37 1.415(6) . ?
O4 C28 1.378(6) . ?
O4 C42 1.400(6) . ?
N1 C20 1.359(6) . ?
N1 C25 1.308(6) . ?
N2 C21 1.375(6) . ?
N2 C26 1.282(6) . ?
N3 C8 1.374(7) . ?
N3 C27 1.303(7) . ?
N4 C9 1.381(6) . ?
N4 C28 1.289(7) . ?
C1 C2 1.399(7) . ?
C1 C6 1.410(7) . ?
C1 C16 1.470(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(7) . ?
C4 C5 1.409(7) . ?
C4 C7 1.488(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.437(7) . ?
C7 C12 1.395(8) . ?
C8 C9 1.393(8) . ?
C9 C10 1.444(8) . ?
C10 C11 1.382(8) . ?
C10 C13 1.468(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.413(7) . ?
C13 C15 1.403(7) . ?
C14 C14 1.366(12) 7_575 ?
C14 H14 0.9500 . ?
C15 C15 1.362(11) 7_575 ?
C15 H15 0.9500 . ?
C16 C17 1.394(7) . ?
C16 C21 1.422(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(7) . ?
C19 C20 1.440(7) . ?
C19 C22 1.478(8) . ?
C20 C21 1.424(7) . ?
C22 C23 1.399(7) . ?
C22 C24 1.391(7) . ?
C23 C23 1.370(11) 7_575 ?
C23 H23 0.9500 . ?
C24 C24 1.379(10) 7_575 ?
C24 H24 0.9500 . ?
C25 C26 1.419(7) . ?
C27 C28 1.410(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.372(6) . ?
C29 C30 1.372(6) 7_575 ?
C30 C31 1.411(6) . ?
C31 C32 1.378(6) . ?
C31 C33 1.512(6) . ?
C32 H32 0.9500 . ?
C33 H33 1.0000 . ?
C33 C34 1.515(6) . ?
C33 C50 1.540(6) . ?
C34 C35 1.392(6) . ?
C34 C39 1.403(6) . ?
C35 C36 1.386(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(7) . ?
C37 C38 1.387(7) . ?
C38 C39 1.399(6) . ?
C38 C40 1.527(7) . ?
C39 H39 0.9500 . ?
C40 H40 1.0000 . ?
C40 C41 1.518(7) . ?
C40 C45 1.540(6) . ?
C41 C42 1.409(7) . ?
C41 C44 1.378(6) . ?
C42 C43 1.372(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.507(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.527(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.504(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.525(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.525(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.532(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.524(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.485(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N1S C1S 1.126(10) . ?
C1S C2S 1.454(11) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 O1 C30 118.7(4) . . ?
C26 O2 C35 119.0(4) . . ?
C27 O3 C37 120.3(4) . . ?
C28 O4 C42 118.5(4) . . ?
C25 N1 C20 117.2(5) . . ?
C26 N2 C21 118.0(5) . . ?
C27 N3 C8 116.3(5) . . ?
C28 N4 C9 116.9(5) . . ?
C2 C1 C6 116.8(5) . . ?
C2 C1 C16 126.0(5) . . ?
C6 C1 C16 115.3(5) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(5) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 117.2(5) . . ?
C3 C4 C7 126.4(5) . . ?
C5 C4 C7 115.1(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.3(5) . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C4 120.2(5) . . ?
C12 C7 C4 121.6(5) . . ?
C12 C7 C8 116.2(6) . . ?
N3 C8 C7 118.4(5) . . ?
N3 C8 C9 121.0(5) . . ?
C9 C8 C7 120.4(5) . . ?
N4 C9 C8 120.7(5) . . ?
N4 C9 C10 118.4(5) . . ?
C8 C9 C10 120.9(5) . . ?
C9 C10 C13 119.8(5) . . ?
C11 C10 C9 116.1(6) . . ?
C11 C10 C13 121.2(5) . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.1(6) . . ?
C12 C11 H11 119.0 . . ?
C7 C12 H12 119.0 . . ?
C11 C12 C7 122.0(6) . . ?
C11 C12 H12 119.0 . . ?
C14 C13 C10 127.0(5) . . ?
C15 C13 C10 115.2(5) . . ?
C15 C13 C14 116.4(6) . . ?
C13 C14 H14 119.4 . . ?
C14 C14 C13 121.1(3) 7_575 . ?
C14 C14 H14 119.4 7_575 . ?
C13 C15 H15 119.3 . . ?
C15 C15 C13 121.5(3) 7_575 . ?
C15 C15 H15 119.3 7_575 . ?
C17 C16 C1 121.5(5) . . ?
C17 C16 C21 116.3(5) . . ?
C21 C16 C1 120.5(5) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(5) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 118.2 . . ?
C17 C18 C19 123.6(5) . . ?
C19 C18 H18 118.2 . . ?
C18 C19 C20 115.1(5) . . ?
C18 C19 C22 122.4(5) . . ?
C20 C19 C22 119.9(5) . . ?
N1 C20 C19 119.0(5) . . ?
N1 C20 C21 120.3(5) . . ?
C21 C20 C19 120.7(5) . . ?
N2 C21 C16 119.2(5) . . ?
N2 C21 C20 120.0(5) . . ?
C16 C21 C20 120.6(5) . . ?
C23 C22 C19 115.3(5) . . ?
C24 C22 C19 126.5(5) . . ?
C24 C22 C23 116.6(5) . . ?
C22 C23 H23 119.5 . . ?
C23 C23 C22 121.1(3) 7_575 . ?
C23 C23 H23 119.5 7_575 . ?
C22 C24 H24 119.5 . . ?
C24 C24 C22 121.1(3) 7_575 . ?
C24 C24 H24 119.5 7_575 . ?
O1 C25 C26 119.6(4) . . ?
N1 C25 O1 117.7(4) . . ?
N1 C25 C26 122.4(5) . . ?
O2 C26 C25 118.1(4) . . ?
N2 C26 O2 119.8(5) . . ?
N2 C26 C25 121.9(4) . . ?
O3 C27 C28 118.8(5) . . ?
N3 C27 O3 118.3(5) . . ?
N3 C27 C28 122.7(5) . . ?
O4 C28 C27 118.5(5) . . ?
N4 C28 O4 118.9(5) . . ?
N4 C28 C27 122.4(5) . . ?
C30 C29 H29 121.0 7_575 . ?
C30 C29 H29 121.0 . . ?
C30 C29 C30 118.1(6) 7_575 . ?
O1 C30 C31 116.5(4) . . ?
C29 C30 O1 120.4(4) . . ?
C29 C30 C31 122.6(5) . . ?
C30 C31 C33 121.0(4) . . ?
C32 C31 C30 116.2(5) . . ?
C32 C31 C33 122.8(5) . . ?
C31 C32 C31 124.2(7) . 7_575 ?
C31 C32 H32 117.9 . . ?
C31 C32 H32 117.9 7_575 . ?
C31 C33 H33 106.9 . . ?
C31 C33 C34 110.1(4) . . ?
C31 C33 C50 111.9(4) . . ?
C34 C33 H33 106.9 . . ?
C34 C33 C50 113.8(4) . . ?
C50 C33 H33 106.9 . . ?
C35 C34 C33 122.4(4) . . ?
C35 C34 C39 116.8(4) . . ?
C39 C34 C33 120.7(4) . . ?
C34 C35 O2 117.4(4) . . ?
C36 C35 O2 119.0(4) . . ?
C36 C35 C34 122.9(5) . . ?
C35 C36 H36 121.3 . . ?
C37 C36 C35 117.4(5) . . ?
C37 C36 H36 121.3 . . ?
C36 C37 O3 119.9(5) . . ?
C36 C37 C38 123.5(5) . . ?
C38 C37 O3 116.4(4) . . ?
C37 C38 C39 116.6(4) . . ?
C37 C38 C40 121.9(4) . . ?
C39 C38 C40 121.4(4) . . ?
C34 C39 H39 118.7 . . ?
C38 C39 C34 122.7(5) . . ?
C38 C39 H39 118.7 . . ?
C38 C40 H40 107.2 . . ?
C38 C40 C45 113.2(4) . . ?
C41 C40 C38 109.5(4) . . ?
C41 C40 H40 107.2 . . ?
C41 C40 C45 112.3(4) . . ?
C45 C40 H40 107.2 . . ?
C42 C41 C40 121.1(5) . . ?
C44 C41 C40 122.4(5) . . ?
C44 C41 C42 116.5(6) . . ?
O4 C42 C41 117.4(5) . . ?
C43 C42 O4 121.6(5) . . ?
C43 C42 C41 120.7(6) . . ?
C42 C43 C42 120.9(7) . 7_575 ?
C42 C43 H43 119.6 . . ?
C42 C43 H43 119.6 7_575 . ?
C41 C44 C41 124.8(7) . 7_575 ?
C41 C44 H44 117.6 . . ?
C41 C44 H44 117.6 7_575 . ?
C40 C45 H45A 108.4 . . ?
C40 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 C40 115.3(4) . . ?
C46 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C45 C46 C47 111.0(5) . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C46 C47 H47A 108.3 . . ?
C46 C47 H47B 108.3 . . ?
H47A C47 H47B 107.4 . . ?
C48 C47 C46 115.8(5) . . ?
C48 C47 H47A 108.3 . . ?
C48 C47 H47B 108.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 C49 110.6(6) . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C33 C50 H50A 108.6 . . ?
C33 C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 C33 114.5(4) . . ?
C51 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C50 C51 C52 111.4(4) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C51 C52 H52A 108.7 . . ?
C51 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 C51 114.2(5) . . ?
C53 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
C52 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 C52 112.2(5) . . ?
C54 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1S C1S C2S 177.2(9) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C25 C26 O2 -0.1(7) . . . . ?
O1 C25 C26 N2 -175.5(4) . . . . ?
O1 C30 C31 C32 173.3(4) . . . . ?
O1 C30 C31 C33 -6.4(6) . . . . ?
O2 C35 C36 C37 171.3(4) . . . . ?
O3 C27 C28 O4 0.8(7) . . . . ?
O3 C27 C28 N4 -173.7(5) . . . . ?
O3 C37 C38 C39 173.9(4) . . . . ?
O3 C37 C38 C40 -5.5(7) . . . . ?
O4 C42 C43 C42 173.5(4) . . . 7_575 ?
N1 C20 C21 N2 -0.7(8) . . . . ?
N1 C20 C21 C16 174.7(5) . . . . ?
N1 C25 C26 O2 173.9(4) . . . . ?
N1 C25 C26 N2 -1.5(8) . . . . ?
N3 C8 C9 N4 -1.2(8) . . . . ?
N3 C8 C9 C10 176.6(5) . . . . ?
N3 C27 C28 O4 175.5(4) . . . . ?
N3 C27 C28 N4 1.0(8) . . . . ?
N4 C9 C10 C11 -171.5(5) . . . . ?
N4 C9 C10 C13 27.5(8) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C1 C16 C17 C18 151.9(6) . . . . ?
C1 C16 C21 N2 24.1(8) . . . . ?
C1 C16 C21 C20 -151.4(5) . . . . ?
C2 C1 C6 C5 8.6(8) . . . . ?
C2 C1 C16 C17 152.7(6) . . . . ?
C2 C1 C16 C21 -42.6(9) . . . . ?
C2 C3 C4 C5 8.3(8) . . . . ?
C2 C3 C4 C7 -157.7(5) . . . . ?
C3 C4 C5 C6 -8.5(8) . . . . ?
C3 C4 C7 C8 43.7(9) . . . . ?
C3 C4 C7 C12 -153.2(6) . . . . ?
C4 C5 C6 C1 0.1(9) . . . . ?
C4 C7 C8 N3 -23.4(8) . . . . ?
C4 C7 C8 C9 150.9(5) . . . . ?
C4 C7 C12 C11 -152.8(6) . . . . ?
C5 C4 C7 C8 -122.4(6) . . . . ?
C5 C4 C7 C12 40.6(8) . . . . ?
C6 C1 C2 C3 -8.9(8) . . . . ?
C6 C1 C16 C17 -43.6(8) . . . . ?
C6 C1 C16 C21 121.1(6) . . . . ?
C7 C4 C5 C6 159.0(5) . . . . ?
C7 C8 C9 N4 -175.4(5) . . . . ?
C7 C8 C9 C10 2.5(9) . . . . ?
C8 N3 C27 O3 171.6(4) . . . . ?
C8 N3 C27 C28 -3.1(7) . . . . ?
C8 C7 C12 C11 10.9(9) . . . . ?
C8 C9 C10 C11 10.6(8) . . . . ?
C8 C9 C10 C13 -150.4(6) . . . . ?
C9 N4 C28 O4 -173.4(4) . . . . ?
C9 N4 C28 C27 1.0(8) . . . . ?
C9 C10 C11 C12 -13.2(9) . . . . ?
C9 C10 C13 C14 -42.2(8) . . . . ?
C9 C10 C13 C15 123.5(6) . . . . ?
C10 C11 C12 C7 2.5(10) . . . . ?
C10 C13 C14 C14 154.2(4) . . . 7_575 ?
C10 C13 C15 C15 -155.9(3) . . . 7_575 ?
C11 C10 C13 C14 157.7(6) . . . . ?
C11 C10 C13 C15 -36.5(8) . . . . ?
C12 C7 C8 N3 172.6(5) . . . . ?
C12 C7 C8 C9 -13.1(8) . . . . ?
C13 C10 C11 C12 147.5(6) . . . . ?
C14 C13 C15 C15 11.4(6) . . . 7_575 ?
C15 C13 C14 C14 -11.4(6) . . . 7_575 ?
C16 C1 C2 C3 154.6(5) . . . . ?
C16 C1 C6 C5 -156.7(5) . . . . ?
C16 C17 C18 C19 1.1(10) . . . . ?
C17 C16 C21 N2 -170.5(5) . . . . ?
C17 C16 C21 C20 14.1(8) . . . . ?
C17 C18 C19 C20 10.4(9) . . . . ?
C17 C18 C19 C22 -151.3(6) . . . . ?
C18 C19 C20 N1 173.2(5) . . . . ?
C18 C19 C20 C21 -9.3(8) . . . . ?
C18 C19 C22 C23 32.8(8) . . . . ?
C18 C19 C22 C24 -162.5(5) . . . . ?
C19 C20 C21 N2 -178.2(5) . . . . ?
C19 C20 C21 C16 -2.8(8) . . . . ?
C19 C22 C23 C23 153.8(3) . . . 7_575 ?
C19 C22 C24 C24 -152.1(4) . . . 7_575 ?
C20 N1 C25 O1 172.4(4) . . . . ?
C20 N1 C25 C26 -1.7(7) . . . . ?
C20 C19 C22 C23 -128.1(5) . . . . ?
C20 C19 C22 C24 36.7(8) . . . . ?
C21 N2 C26 O2 -171.8(4) . . . . ?
C21 N2 C26 C25 3.5(8) . . . . ?
C21 C16 C17 C18 -13.4(9) . . . . ?
C22 C19 C20 N1 -24.7(8) . . . . ?
C22 C19 C20 C21 152.9(5) . . . . ?
C23 C22 C24 C24 12.5(6) . . . 7_575 ?
C24 C22 C23 C23 -12.5(6) . . . 7_575 ?
C25 O1 C30 C29 -75.6(6) . . . . ?
C25 O1 C30 C31 111.7(5) . . . . ?
C25 N1 C20 C19 -179.8(5) . . . . ?
C25 N1 C20 C21 2.7(7) . . . . ?
C26 O2 C35 C34 -112.3(5) . . . . ?
C26 O2 C35 C36 76.9(6) . . . . ?
C26 N2 C21 C16 -177.9(5) . . . . ?
C26 N2 C21 C20 -2.4(8) . . . . ?
C27 O3 C37 C36 -74.8(6) . . . . ?
C27 O3 C37 C38 110.9(5) . . . . ?
C27 N3 C8 C7 177.5(5) . . . . ?
C27 N3 C8 C9 3.2(8) . . . . ?
C28 O4 C42 C41 -111.3(5) . . . . ?
C28 O4 C42 C43 75.6(7) . . . . ?
C28 N4 C9 C8 -0.9(8) . . . . ?
C28 N4 C9 C10 -178.8(5) . . . . ?
C29 C30 C31 C32 0.8(8) . . . . ?
C29 C30 C31 C33 -178.9(5) . . . . ?
C30 O1 C25 N1 86.7(5) . . . . ?
C30 O1 C25 C26 -99.0(5) . . . . ?
C30 C29 C30 O1 -173.1(3) 7_575 . . . ?
C30 C29 C30 C31 -0.9(9) 7_575 . . . ?
C30 C31 C32 C31 -0.6(9) . . . 7_575 ?
C30 C31 C33 C34 -91.6(5) . . . . ?
C30 C31 C33 C50 140.7(4) . . . . ?
C31 C33 C34 C35 90.3(5) . . . . ?
C31 C33 C34 C39 -87.3(5) . . . . ?
C31 C33 C50 C51 -171.6(4) . . . . ?
C32 C31 C33 C34 88.8(6) . . . . ?
C32 C31 C33 C50 -38.9(7) . . . . ?
C33 C31 C32 C31 179.0(4) . . . 7_575 ?
C33 C34 C35 O2 9.1(7) . . . . ?
C33 C34 C35 C36 179.6(4) . . . . ?
C33 C34 C39 C38 -179.2(4) . . . . ?
C33 C50 C51 C52 179.5(4) . . . . ?
C34 C33 C50 C51 62.7(6) . . . . ?
C34 C35 C36 C37 1.0(7) . . . . ?
C35 O2 C26 N2 -87.1(6) . . . . ?
C35 O2 C26 C25 97.5(5) . . . . ?
C35 C34 C39 C38 3.0(7) . . . . ?
C35 C36 C37 O3 -173.3(4) . . . . ?
C35 C36 C37 C38 0.5(8) . . . . ?
C36 C37 C38 C39 -0.2(8) . . . . ?
C36 C37 C38 C40 -179.6(5) . . . . ?
C37 O3 C27 N3 84.6(6) . . . . ?
C37 O3 C27 C28 -100.4(6) . . . . ?
C37 C38 C39 C34 -1.7(7) . . . . ?
C37 C38 C40 C41 -91.6(6) . . . . ?
C37 C38 C40 C45 142.3(5) . . . . ?
C38 C40 C41 C42 93.3(5) . . . . ?
C38 C40 C41 C44 -87.5(6) . . . . ?
C38 C40 C45 C46 -61.7(6) . . . . ?
C39 C34 C35 O2 -173.1(4) . . . . ?
C39 C34 C35 C36 -2.7(7) . . . . ?
C39 C38 C40 C41 89.1(6) . . . . ?
C39 C38 C40 C45 -37.0(7) . . . . ?
C40 C38 C39 C34 177.7(5) . . . . ?
C40 C41 C42 O4 5.1(6) . . . . ?
C40 C41 C42 C43 178.3(5) . . . . ?
C40 C41 C44 C41 -177.8(4) . . . 7_575 ?
C40 C45 C46 C47 164.1(4) . . . . ?
C41 C40 C45 C46 173.7(4) . . . . ?
C41 C42 C43 C42 0.6(10) . . . 7_575 ?
C42 O4 C28 N4 -87.4(6) . . . . ?
C42 O4 C28 C27 98.0(6) . . . . ?
C42 C41 C44 C41 1.5(9) . . . 7_575 ?
C44 C41 C42 O4 -174.2(4) . . . . ?
C44 C41 C42 C43 -1.0(7) . . . . ?
C45 C40 C41 C42 -140.1(4) . . . . ?
C45 C40 C41 C44 39.2(6) . . . . ?
C45 C46 C47 C48 174.0(5) . . . . ?
C46 C47 C48 C49 179.1(6) . . . . ?
C50 C33 C34 C35 -143.1(5) . . . . ?
C50 C33 C34 C39 39.3(6) . . . . ?
C50 C51 C52 C53 -169.6(5) . . . . ?
C51 C52 C53 C54 74.2(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 74.4 0.0 ?
2 -0.089 0.250 0.892 269.4 76.0 ?
3 0.000 0.500 0.500 74.4 0.0 ?
4 0.089 0.750 0.108 269.4 75.1 ?
5 0.242 0.250 0.265 18.6 0.0 ?
6 0.411 0.250 0.608 269.4 75.2 ?
7 0.258 0.750 0.765 18.6 0.0 ?
8 0.500 0.000 1.000 74.4 0.0 ?
9 0.500 0.500 0.000 74.4 0.0 ?
10 0.589 0.750 0.392 269.4 73.6 ?
11 0.742 0.250 0.235 18.6 0.0 ?
12 0.758 0.750 0.735 18.6 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
