# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_11959sadabs
_database_code_depnum_ccdc_archive 'CCDC 1878410'
loop_
_audit_author_name
_audit_author_address
'J?rg Rust'
;Max-Planck-Institut f?r Kohlenforschung
Germany
;
_audit_update_record             
;
2018-11-12 deposited with the CCDC.	2019-04-18 downloaded from the CCDC.
;

_audit_block_code                LUM-LA-550-11
_audit_creation_date             2018-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 Title
;
_chemical_formula_moiety         'C16 H22 N, Cl'
_chemical_formula_sum            'C16 H22 Cl N'
_chemical_formula_weight         263.79
_chemical_properties_physical    none
_chemical_melting_point          ?
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4837(13)
_cell_length_b                   7.6493(9)
_cell_length_c                   31.513(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.774(2)
_cell_angle_gamma                90
_cell_volume                     2768.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7909


_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9578
_cell_measurement_theta_min      2.5855
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.99530
_exptl_absorpt_correction_T_min  0.98988

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent:  diethylether,methanole '

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -2.00 1.00 0.0150
-2.00 1.00 1.00 0.0150
-2.00 -1.00 2.00 0.0200
0.00 0.00 -1.00 0.0100
0.00 0.00 1.00 0.0100
2.00 -1.00 0.00 0.0200
0.00 1.00 -2.00 0.0150
1.00 1.00 -2.00 0.0200

_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            73006
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.250
_diffrn_reflns_theta_min         1.292
_diffrn_radiation_source         1\mS
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073

_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6540
_reflns_number_total             8928
_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 software (Bruker AXS, 2004)'

_computing_data_collection       'APEX3 (Bruker AXS, 2005-2017)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         8928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.026
_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)+(0.0424P)²+1.5341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1108

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.9379 and 1.0000 (SADABS).

Highest peak        ?
Deepest hole        ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C16(H16A,
 H16B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C28(H28A,H28B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C30(H30), C31(H31), C32(H32), C33(H33)
;

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

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
N1 N 0.50284(10) 0.77546(16) 0.62968(4) 0.0113(2) Uani 1 1 d . . . . .
H1A H 0.5039(16) 0.670(3) 0.6190(6) 0.024(5) Uiso 1 1 d . . . . .
H1B H 0.4257(18) 0.803(3) 0.6334(6) 0.028(5) Uiso 1 1 d . . . . .
C1 C 0.55567(11) 0.90603(18) 0.59945(5) 0.0121(3) Uani 1 1 d . . . . .
H1 H 0.5484(15) 1.017(3) 0.6143(6) 0.023(5) Uiso 1 1 d . . . . .
C2 C 0.48618(12) 0.90661(19) 0.55789(5) 0.0162(3) Uani 1 1 d . . . . .
H2A H 0.506761 1.012249 0.541461 0.019 Uiso 1 1 calc R . . . .
H2B H 0.402122 0.913159 0.564284 0.019 Uiso 1 1 calc R . . . .
C3 C 0.50836(12) 0.7451(2) 0.53079(5) 0.0161(3) Uani 1 1 d . . . . .
H3A H 0.466565 0.756783 0.503256 0.019 Uiso 1 1 calc R . . . .
H3B H 0.478081 0.640158 0.545362 0.019 Uiso 1 1 calc R . . . .
C4 C 0.63849(13) 0.7230(2) 0.52309(5) 0.0169(3) Uani 1 1 d . . . . .
H4A H 0.667920 0.824988 0.507150 0.020 Uiso 1 1 calc R . . . .
H4B H 0.651620 0.616925 0.505791 0.020 Uiso 1 1 calc R . . . .
C5 C 0.70486(12) 0.70689(19) 0.56526(4) 0.0130(3) Uani 1 1 d . . . . .
H5A H 0.789008 0.692853 0.559742 0.016 Uiso 1 1 calc R . . . .
H5B H 0.677894 0.601617 0.580531 0.016 Uiso 1 1 calc R . . . .
C6 C 0.68613(11) 0.86858(18) 0.59295(4) 0.0115(3) Uani 1 1 d . . . . .
H6 H 0.7156(13) 0.975(2) 0.5771(5) 0.010(4) Uiso 1 1 d . . . . .
C7 C 0.74400(11) 0.86384(18) 0.63681(4) 0.0108(2) Uani 1 1 d . . . . .
H7 H 0.7313(12) 0.981(2) 0.6498(5) 0.001(3) Uiso 1 1 d . . . . .
C8 C 0.87483(11) 0.82443(19) 0.64292(4) 0.0122(3) Uani 1 1 d . . . . .
H8A H 0.898948 0.720951 0.626344 0.015 Uiso 1 1 calc R . . . .
H8B H 0.923614 0.925904 0.635150 0.015 Uiso 1 1 calc R . . . .
C9 C 0.87980(11) 0.78909(18) 0.69021(5) 0.0124(3) Uani 1 1 d . . . . .
C10 C 0.97244(12) 0.80456(19) 0.71887(5) 0.0159(3) Uani 1 1 d . . . . .
H10 H 1.047940 0.834718 0.709320 0.019 Uiso 1 1 calc R . . . .
C11 C 0.95271(13) 0.7751(2) 0.76177(5) 0.0181(3) Uani 1 1 d . . . . .
H11 H 1.015055 0.787192 0.781674 0.022 Uiso 1 1 calc R . . . .
C12 C 0.84286(14) 0.7283(2) 0.77580(5) 0.0188(3) Uani 1 1 d . . . . .
H12 H 0.830416 0.711811 0.805272 0.023 Uiso 1 1 calc R . . . .
C13 C 0.75043(13) 0.7052(2) 0.74702(5) 0.0167(3) Uani 1 1 d . . . . .
H13 H 0.676289 0.667516 0.756412 0.020 Uiso 1 1 calc R . . . .
C14 C 0.76950(12) 0.73854(18) 0.70455(5) 0.0121(3) Uani 1 1 d . . . . .
C15 C 0.68718(11) 0.73086(18) 0.66673(4) 0.0110(3) Uani 1 1 d . . . . .
H15 H 0.6919(14) 0.609(2) 0.6538(5) 0.011(4) Uiso 1 1 d . . . . .
C16 C 0.55977(11) 0.77214(19) 0.67273(5) 0.0131(3) Uani 1 1 d . . . . .
H16A H 0.523138 0.681834 0.690665 0.016 Uiso 1 1 calc R . . . .
H16B H 0.551070 0.887007 0.686806 0.016 Uiso 1 1 calc R . . . .
N11 N 0.24576(10) 0.29469(16) 0.62147(4) 0.0115(2) Uani 1 1 d . . . . .
H11A H 0.2423(17) 0.187(3) 0.6324(6) 0.029(5) Uiso 1 1 d . . . . .
H11B H 0.3239(18) 0.323(3) 0.6211(6) 0.028(5) Uiso 1 1 d . . . . .
C21 C 0.18702(12) 0.43108(18) 0.64854(5) 0.0123(3) Uani 1 1 d . . . . .
H21 H 0.1961(14) 0.541(2) 0.6338(5) 0.010(4) Uiso 1 1 d . . . . .
C22 C 0.24927(12) 0.44664(19) 0.69144(5) 0.0158(3) Uani 1 1 d . . . . .
H22A H 0.223950 0.555779 0.705459 0.019 Uiso 1 1 calc R . . . .
H22B H 0.334151 0.455410 0.686781 0.019 Uiso 1 1 calc R . . . .
C23 C 0.22584(13) 0.2923(2) 0.72099(5) 0.0163(3) Uani 1 1 d . . . . .
H23A H 0.262830 0.185690 0.709507 0.020 Uiso 1 1 calc R . . . .
H23B H 0.260827 0.316112 0.749282 0.020 Uiso 1 1 calc R . . . .
C24 C 0.09521(13) 0.2615(2) 0.72542(5) 0.0169(3) Uani 1 1 d . . . . .
H24A H 0.059552 0.363592 0.739512 0.020 Uiso 1 1 calc R . . . .
H24B H 0.082240 0.157563 0.743482 0.020 Uiso 1 1 calc R . . . .
C25 C 0.03662(12) 0.23325(19) 0.68210(5) 0.0136(3) Uani 1 1 d . . . . .
H25A H -0.048044 0.215818 0.685856 0.016 Uiso 1 1 calc R . . . .
H25B H 0.068574 0.126611 0.668793 0.016 Uiso 1 1 calc R . . . .
C26 C 0.05669(11) 0.39041(18) 0.65299(5) 0.0116(3) Uani 1 1 d . . . . .
H26 H 0.0224(13) 0.494(2) 0.6664(5) 0.007(4) Uiso 1 1 d . . . . .
C27 C 0.00499(11) 0.37443(18) 0.60849(4) 0.0109(3) Uani 1 1 d . . . . .
H27 H 0.0177(13) 0.489(2) 0.5939(5) 0.008(4) Uiso 1 1 d . . . . .
C28 C -0.12343(11) 0.32392(19) 0.60077(5) 0.0138(3) Uani 1 1 d . . . . .
H28A H -0.145712 0.220444 0.617694 0.017 Uiso 1 1 calc R . . . .
H28B H -0.176582 0.422101 0.607133 0.017 Uiso 1 1 calc R . . . .
C29 C -0.12193(12) 0.28322(19) 0.55373(5) 0.0140(3) Uani 1 1 d . . . . .
C30 C -0.21203(13) 0.2870(2) 0.52391(5) 0.0183(3) Uani 1 1 d . . . . .
H30 H -0.289502 0.311741 0.532236 0.022 Uiso 1 1 calc R . . . .
C31 C -0.18671(14) 0.2537(2) 0.48152(5) 0.0201(3) Uani 1 1 d . . . . .
H31 H -0.247527 0.257252 0.460807 0.024 Uiso 1 1 calc R . . . .
C32 C -0.07408(14) 0.2156(2) 0.46914(5) 0.0192(3) Uani 1 1 d . . . . .
H32 H -0.058351 0.195103 0.440041 0.023 Uiso 1 1 calc R . . . .
C33 C 0.01671(13) 0.2071(2) 0.49925(5) 0.0164(3) Uani 1 1 d . . . . .
H33 H 0.093619 0.178261 0.491009 0.020 Uiso 1 1 calc R . . . .
C34 C -0.00829(12) 0.24188(18) 0.54135(5) 0.0131(3) Uani 1 1 d . . . . .
C35 C 0.06914(11) 0.24154(18) 0.58054(5) 0.0106(3) Uani 1 1 d . . . . .
H35 H 0.0641(15) 0.120(2) 0.5944(5) 0.015(4) Uiso 1 1 d . . . . .
C36 C 0.19711(11) 0.28470(19) 0.57726(4) 0.0126(3) Uani 1 1 d . . . . .
H36A H 0.237736 0.192896 0.560988 0.015 Uiso 1 1 calc R . . . .
H36B H 0.207448 0.397887 0.562544 0.015 Uiso 1 1 calc R . . . .
Cl1 Cl 0.50842(3) 0.37119(4) 0.61264(2) 0.01688(8) Uani 1 1 d . . . . .
Cl11 Cl 0.24592(3) 0.89204(4) 0.64166(2) 0.01677(8) Uani 1 1 d . . . . .


_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
N1 C1 1.5127(19) . ?
N1 C16 1.4982(18) . ?
C1 C2 1.525(2) . ?
C1 C6 1.5417(19) . ?
C2 C3 1.525(2) . ?
C3 C4 1.527(2) . ?
C4 C5 1.528(2) . ?
C5 C6 1.531(2) . ?
C6 C7 1.5260(19) . ?
C7 C8 1.5419(18) . ?
C7 C15 1.5381(19) . ?
C8 C9 1.515(2) . ?
C9 C10 1.3912(19) . ?
C9 C14 1.4048(19) . ?
C10 C11 1.392(2) . ?
C11 C12 1.389(2) . ?
C12 C13 1.398(2) . ?
C13 C14 1.383(2) . ?
C14 C15 1.5124(19) . ?
C15 C16 1.5111(19) . ?
N11 C21 1.5121(19) . ?
N11 C36 1.4961(18) . ?
C21 C22 1.5255(19) . ?
C21 C26 1.5369(19) . ?
C22 C23 1.530(2) . ?
C23 C24 1.527(2) . ?
C24 C25 1.529(2) . ?
C25 C26 1.532(2) . ?
C26 C27 1.5203(19) . ?
C27 C28 1.5407(18) . ?
C27 C35 1.5393(19) . ?
C28 C29 1.515(2) . ?
C29 C30 1.3885(19) . ?
C29 C34 1.403(2) . ?
C30 C31 1.394(2) . ?
C31 C32 1.387(2) . ?
C32 C33 1.402(2) . ?
C33 C34 1.387(2) . ?
C34 C35 1.5119(19) . ?
C35 C36 1.5112(18) . ?

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
C16 N1 C1 114.05(11) . . ?
N1 C1 C2 109.46(11) . . ?
N1 C1 C6 111.08(11) . . ?
C2 C1 C6 112.63(12) . . ?
C1 C2 C3 112.90(12) . . ?
C2 C3 C4 110.49(12) . . ?
C3 C4 C5 110.40(12) . . ?
C4 C5 C6 111.02(12) . . ?
C5 C6 C1 111.73(11) . . ?
C7 C6 C1 107.23(11) . . ?
C7 C6 C5 115.75(11) . . ?
C6 C7 C8 121.97(12) . . ?
C6 C7 C15 112.81(11) . . ?
C15 C7 C8 102.41(11) . . ?
C9 C8 C7 100.45(11) . . ?
C10 C9 C8 129.92(13) . . ?
C10 C9 C14 119.97(14) . . ?
C14 C9 C8 110.08(12) . . ?
C9 C10 C11 118.91(13) . . ?
C12 C11 C10 120.74(13) . . ?
C11 C12 C13 120.71(15) . . ?
C14 C13 C12 118.42(14) . . ?
C9 C14 C15 108.30(12) . . ?
C13 C14 C9 121.15(13) . . ?
C13 C14 C15 130.55(13) . . ?
C14 C15 C7 101.04(11) . . ?
C16 C15 C7 110.98(11) . . ?
C16 C15 C14 119.29(12) . . ?
N1 C16 C15 107.56(11) . . ?
C36 N11 C21 113.38(11) . . ?
N11 C21 C22 110.27(11) . . ?
N11 C21 C26 110.74(11) . . ?
C22 C21 C26 112.34(12) . . ?
C21 C22 C23 113.27(12) . . ?
C24 C23 C22 110.85(12) . . ?
C23 C24 C25 111.17(12) . . ?
C24 C25 C26 110.85(12) . . ?
C25 C26 C21 111.61(11) . . ?
C27 C26 C21 107.50(11) . . ?
C27 C26 C25 115.42(11) . . ?
C26 C27 C28 121.80(12) . . ?
C26 C27 C35 113.39(11) . . ?
C35 C27 C28 102.03(11) . . ?
C29 C28 C27 100.52(11) . . ?
C30 C29 C28 129.76(14) . . ?
C30 C29 C34 120.26(14) . . ?
C34 C29 C28 109.95(12) . . ?
C29 C30 C31 118.77(14) . . ?
C32 C31 C30 121.02(14) . . ?
C31 C32 C33 120.47(15) . . ?
C34 C33 C32 118.49(14) . . ?
C29 C34 C35 108.19(13) . . ?
C33 C34 C29 120.96(13) . . ?
C33 C34 C35 130.84(13) . . ?
C34 C35 C27 100.70(10) . . ?
C36 C35 C27 111.60(11) . . ?
C36 C35 C34 120.37(12) . . ?
N11 C36 C35 107.38(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;

_shelx_SHELXL_version_number     2016/6
