# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Bu2IMHC2O4
_database_code_depnum_ccdc_archive 'CCDC 1560697'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;


_diffrn_radiation_monochromator  graphite
#Added by publCIF




_symmetry_space_group_name_hall  'P 2c -2ac'
#Added by publCIF


_audit_creation_date             2014-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.17 svn.r2891 for OlexSys, GUI svn.r4773)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C11 H21 N2), C4 H2 O8'
_chemical_formula_sum            'C26 H44 N4 O8'
_chemical_formula_weight         540.65
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   22.5633(11)
_cell_length_b                   10.2111(5)
_cell_length_c                   13.1867(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3038.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      3.10
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0636 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.9163.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.1
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            55853
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         3.090
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.887
_reflns_number_gt                5365
_reflns_number_total             6599
_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 v8.34A (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6599
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.014
_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)+(0.0377P)²+0.4587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0805
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C20(H20), C5(H5), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C19(H19A,H19B), C4(H4A,H4B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C1(H1), C2(H2), C3(H3)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C)
;
_atom_sites_solution_hydrogens   mixed
_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
C12 C 0.71511(10) 0.7399(2) 0.36551(18) 0.0189(5) Uani 1 1 d . . . . .
H12 H 0.6760 0.7401 0.3922 0.023 Uiso 1 1 calc R . . . .
C13 C 0.80005(10) 0.8049(2) 0.30032(18) 0.0228(5) Uani 1 1 d . . . . .
H13 H 0.8303 0.8598 0.2736 0.027 Uiso 1 1 calc R . . . .
C14 C 0.80330(10) 0.6743(2) 0.31358(17) 0.0214(5) Uani 1 1 d . . . . .
H14 H 0.8361 0.6196 0.2978 0.026 Uiso 1 1 calc R . . . .
C15 C 0.72080(11) 0.9784(2) 0.32717(19) 0.0241(5) Uani 1 1 d . . . . .
H15A H 0.7538 1.0417 0.3345 0.029 Uiso 1 1 calc R . . . .
H15B H 0.6930 0.9924 0.3843 0.029 Uiso 1 1 calc R . . . .
C16 C 0.68849(11) 1.0047(2) 0.2275(2) 0.0284(6) Uani 1 1 d . . . . .
H16 H 0.6531 0.9459 0.2239 0.034 Uiso 1 1 calc R . . . .
C17 C 0.66711(13) 1.1463(3) 0.2295(2) 0.0419(7) Uani 1 1 d . . . . .
H17A H 0.7014 1.2052 0.2314 0.063 Uiso 1 1 calc GR . . . .
H17B H 0.6426 1.1605 0.2899 0.063 Uiso 1 1 calc GR . . . .
H17C H 0.6436 1.1642 0.1686 0.063 Uiso 1 1 calc GR . . . .
C18 C 0.72721(12) 0.9791(2) 0.1349(2) 0.0310(6) Uani 1 1 d . . . . .
H18A H 0.7638 1.0303 0.1404 0.046 Uiso 1 1 calc GR . . . .
H18B H 0.7058 1.0049 0.0735 0.046 Uiso 1 1 calc GR . . . .
H18C H 0.7370 0.8857 0.1314 0.046 Uiso 1 1 calc GR . . . .
C19 C 0.73487(10) 0.5009(2) 0.38540(18) 0.0214(5) Uani 1 1 d . . . . .
H19A H 0.7425 0.4407 0.3280 0.026 Uiso 1 1 calc R . . . .
H19B H 0.6921 0.4962 0.4017 0.026 Uiso 1 1 calc R . . . .
C20 C 0.77053(10) 0.4555(2) 0.47729(18) 0.0239(5) Uani 1 1 d . . . . .
H20 H 0.8136 0.4636 0.4608 0.029 Uiso 1 1 calc R . . . .
C21 C 0.75645(15) 0.3105(2) 0.4950(2) 0.0433(7) Uani 1 1 d . . . . .
H21A H 0.7783 0.2792 0.5545 0.065 Uiso 1 1 calc GR . . . .
H21B H 0.7682 0.2596 0.4354 0.065 Uiso 1 1 calc GR . . . .
H21C H 0.7138 0.3000 0.5066 0.065 Uiso 1 1 calc GR . . . .
C22 C 0.75769(12) 0.5382(3) 0.57058(19) 0.0316(6) Uani 1 1 d . . . . .
H22A H 0.7674 0.6299 0.5563 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.7818 0.5070 0.6275 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.7156 0.5309 0.5881 0.047 Uiso 1 1 calc GR . . . .
N3 N 0.74470(8) 0.84418(17) 0.33283(14) 0.0197(4) Uani 1 1 d . . . . .
N4 N 0.74968(8) 0.63497(16) 0.35450(14) 0.0180(4) Uani 1 1 d . . . . .
C1 C 0.49724(10) 0.26445(19) 0.30913(18) 0.0187(5) Uani 1 1 d . . . . .
H1 H 0.4693 0.2543 0.2558 0.022 Uiso 1 1 calc R . . . .
C2 C 0.55749(10) 0.2217(2) 0.43670(17) 0.0223(5) Uani 1 1 d . . . . .
H2 H 0.5787 0.1756 0.4878 0.027 Uiso 1 1 calc R . . . .
C3 C 0.55999(11) 0.3515(2) 0.41810(17) 0.0229(5) Uani 1 1 d . . . . .
H3 H 0.5835 0.4139 0.4533 0.028 Uiso 1 1 calc R . . . .
C4 C 0.50159(10) 0.0293(2) 0.36514(19) 0.0227(5) Uani 1 1 d . . . . .
H4A H 0.5373 -0.0251 0.3538 0.027 Uiso 1 1 calc R . . . .
H4B H 0.4740 0.0141 0.3080 0.027 Uiso 1 1 calc R . . . .
C5 C 0.47190(11) -0.0113(2) 0.46454(19) 0.0266(5) Uani 1 1 d . . . . .
H5 H 0.4998 0.0090 0.5213 0.032 Uiso 1 1 calc R . . . .
C6 C 0.46134(12) -0.1599(2) 0.4634(2) 0.0336(6) Uani 1 1 d . . . . .
H6A H 0.4468 -0.1880 0.5300 0.050 Uiso 1 1 calc GR . . . .
H6B H 0.4986 -0.2050 0.4481 0.050 Uiso 1 1 calc GR . . . .
H6C H 0.4318 -0.1813 0.4115 0.050 Uiso 1 1 calc GR . . . .
C7 C 0.41479(12) 0.0629(3) 0.4831(2) 0.0375(6) Uani 1 1 d . . . . .
H7A H 0.4223 0.1572 0.4783 0.056 Uiso 1 1 calc GR . . . .
H7B H 0.3998 0.0420 0.5510 0.056 Uiso 1 1 calc GR . . . .
H7C H 0.3853 0.0374 0.4322 0.056 Uiso 1 1 calc GR . . . .
C8 C 0.51315(10) 0.5075(2) 0.29437(18) 0.0222(5) Uani 1 1 d . . . . .
H8A H 0.5084 0.5722 0.3497 0.027 Uiso 1 1 calc R . . . .
H8B H 0.4762 0.5074 0.2539 0.027 Uiso 1 1 calc R . . . .
C9 C 0.56464(10) 0.5488(2) 0.22696(19) 0.0236(5) Uani 1 1 d . . . . .
H9 H 0.6024 0.5339 0.2650 0.028 Uiso 1 1 calc R . . . .
C10 C 0.56664(13) 0.4687(3) 0.1299(2) 0.0372(7) Uani 1 1 d . . . . .
H10A H 0.5704 0.3756 0.1468 0.056 Uiso 1 1 calc GR . . . .
H10B H 0.6007 0.4961 0.0890 0.056 Uiso 1 1 calc GR . . . .
H10C H 0.5301 0.4828 0.0913 0.056 Uiso 1 1 calc GR . . . .
C11 C 0.55918(13) 0.6950(3) 0.2045(2) 0.0387(7) Uani 1 1 d . . . . .
H11A H 0.5931 0.7234 0.1637 0.058 Uiso 1 1 calc GR . . . .
H11B H 0.5585 0.7439 0.2684 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.5224 0.7113 0.1670 0.058 Uiso 1 1 calc GR . . . .
N1 N 0.51856(8) 0.16864(17) 0.36787(14) 0.0197(4) Uani 1 1 d . . . . .
N2 N 0.52205(8) 0.37685(17) 0.33859(13) 0.0189(4) Uani 1 1 d . . . . .
C23 C 0.60210(9) -0.1640(2) 0.56661(17) 0.0153(5) Uani 1 1 d . . . . .
C24 C 0.60125(9) -0.3166(2) 0.56174(16) 0.0150(4) Uani 1 1 d . . . . .
C25 C 0.62337(9) 0.3275(2) 0.71950(18) 0.0177(5) Uani 1 1 d . . . . .
C26 C 0.62338(10) 0.1757(2) 0.71871(18) 0.0175(5) Uani 1 1 d . . . . .
O1 O 0.58470(7) -0.11567(13) 0.65179(12) 0.0186(3) Uani 1 1 d . . . . .
O2 O 0.61834(7) -0.10164(14) 0.49282(12) 0.0226(4) Uani 1 1 d . . . . .
O3 O 0.60759(7) -0.36795(13) 0.47741(11) 0.0200(3) Uani 1 1 d . . . . .
O4 O 0.59473(6) -0.37602(13) 0.64557(12) 0.0187(3) Uani 1 1 d . . . . .
O5 O 0.60590(7) 0.37967(14) 0.63505(11) 0.0225(4) Uani 1 1 d . . . . .
H5A H 0.6009(11) 0.481(3) 0.641(2) 0.034 Uiso 1 1 d R . . . .
O6 O 0.63727(9) 0.38693(16) 0.79488(14) 0.0391(5) Uani 1 1 d . . . . .
O7 O 0.58560(7) 0.12462(14) 0.65833(13) 0.0242(4) Uani 1 1 d . . . . .
O8 O 0.65679(8) 0.11797(16) 0.77515(14) 0.0346(5) Uani 1 1 d . . . . .
H1A H 0.5855(15) 0.009(4) 0.658(3) 0.085(11) Uiso 1 1 d . . . A 2


_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
C12 H12 0.9500 . ?
C12 N3 1.329(3) . ?
C12 N4 1.333(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.348(3) . ?
C13 N3 1.380(3) . ?
C14 H14 0.9500 . ?
C14 N4 1.384(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.527(4) . ?
C15 N3 1.474(3) . ?
C16 H16 1.0000 . ?
C16 C17 1.524(3) . ?
C16 C18 1.524(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.527(3) . ?
C19 N4 1.467(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.532(3) . ?
C20 C22 1.520(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C1 H1 0.9500 . ?
C1 N1 1.337(3) . ?
C1 N2 1.335(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.349(3) . ?
C2 N1 1.375(3) . ?
C3 H3 0.9500 . ?
C3 N2 1.378(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.529(3) . ?
C4 N1 1.474(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.535(3) . ?
C5 C7 1.515(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.522(3) . ?
C8 N2 1.470(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.519(3) . ?
C9 C11 1.527(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 C24 1.560(3) . ?
C23 O1 1.288(3) . ?
C23 O2 1.219(3) . ?
C24 O3 1.238(3) . ?
C24 O4 1.269(3) . ?
C25 C26 1.550(3) . ?
C25 O5 1.296(3) . ?
C25 O6 1.206(3) . ?
C26 O7 1.278(3) . ?
C26 O8 1.212(3) . ?
O1 H1A 1.28(4) . ?
O5 H5A 1.04(3) . ?
O7 H1A 1.18(4) . ?

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
N3 C12 H12 125.8 . . ?
N3 C12 N4 108.35(19) . . ?
N4 C12 H12 125.8 . . ?
C14 C13 H13 126.4 . . ?
C14 C13 N3 107.23(19) . . ?
N3 C13 H13 126.4 . . ?
C13 C14 H14 126.6 . . ?
C13 C14 N4 106.87(19) . . ?
N4 C14 H14 126.6 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
N3 C15 H15A 109.1 . . ?
N3 C15 H15B 109.1 . . ?
N3 C15 C16 112.45(19) . . ?
C15 C16 H16 108.5 . . ?
C17 C16 C15 107.6(2) . . ?
C17 C16 H16 108.5 . . ?
C18 C16 C15 112.68(19) . . ?
C18 C16 H16 108.5 . . ?
C18 C16 C17 111.0(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
N4 C19 H19A 109.1 . . ?
N4 C19 H19B 109.1 . . ?
N4 C19 C20 112.56(18) . . ?
C19 C20 H20 108.4 . . ?
C19 C20 C21 107.8(2) . . ?
C21 C20 H20 108.4 . . ?
C22 C20 C19 111.93(19) . . ?
C22 C20 H20 108.4 . . ?
C22 C20 C21 111.9(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 N3 C13 108.84(18) . . ?
C12 N3 C15 125.27(18) . . ?
C13 N3 C15 125.81(18) . . ?
C12 N4 C14 108.72(17) . . ?
C12 N4 C19 125.91(18) . . ?
C14 N4 C19 125.30(18) . . ?
N1 C1 H1 126.0 . . ?
N2 C1 H1 126.0 . . ?
N2 C1 N1 108.0(2) . . ?
C3 C2 H2 126.5 . . ?
C3 C2 N1 107.1(2) . . ?
N1 C2 H2 126.5 . . ?
C2 C3 H3 126.4 . . ?
C2 C3 N2 107.3(2) . . ?
N2 C3 H3 126.4 . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 C5 110.77(19) . . ?
C4 C5 H5 108.1 . . ?
C4 C5 C6 109.1(2) . . ?
C6 C5 H5 108.1 . . ?
C7 C5 C4 112.1(2) . . ?
C7 C5 H5 108.1 . . ?
C7 C5 C6 111.3(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
N2 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
N2 C8 C9 112.26(18) . . ?
C8 C9 H9 108.4 . . ?
C8 C9 C11 108.82(19) . . ?
C10 C9 C8 111.4(2) . . ?
C10 C9 H9 108.4 . . ?
C10 C9 C11 111.4(2) . . ?
C11 C9 H9 108.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 N1 C2 108.91(18) . . ?
C1 N1 C4 126.77(19) . . ?
C2 N1 C4 124.24(19) . . ?
C1 N2 C3 108.70(18) . . ?
C1 N2 C8 127.42(19) . . ?
C3 N2 C8 123.86(19) . . ?
O1 C23 C24 114.51(18) . . ?
O2 C23 C24 119.51(19) . . ?
O2 C23 O1 125.98(19) . . ?
O3 C24 C23 117.30(18) . . ?
O3 C24 O4 126.42(19) . . ?
O4 C24 C23 116.28(18) . . ?
O5 C25 C26 113.91(19) . . ?
O6 C25 C26 120.6(2) . . ?
O6 C25 O5 125.50(19) . . ?
O7 C26 C25 114.35(19) . . ?
O8 C26 C25 118.8(2) . . ?
O8 C26 O7 126.8(2) . . ?
C23 O1 H1A 115.5(17) . . ?
C25 O5 H5A 112.0(15) . . ?
C26 O7 H1A 114.4(18) . . ?

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
C13 C14 N4 C12 0.0(3) . . . . ?
C13 C14 N4 C19 -177.1(2) . . . . ?
C14 C13 N3 C12 0.3(3) . . . . ?
C14 C13 N3 C15 -176.6(2) . . . . ?
C16 C15 N3 C12 -86.9(3) . . . . ?
C16 C15 N3 C13 89.4(3) . . . . ?
C20 C19 N4 C12 -108.8(2) . . . . ?
C20 C19 N4 C14 67.8(3) . . . . ?
N3 C12 N4 C14 0.2(3) . . . . ?
N3 C12 N4 C19 177.23(19) . . . . ?
N3 C13 C14 N4 -0.2(3) . . . . ?
N3 C15 C16 C17 -178.78(19) . . . . ?
N3 C15 C16 C18 -56.1(3) . . . . ?
N4 C12 N3 C13 -0.3(3) . . . . ?
N4 C12 N3 C15 176.60(19) . . . . ?
N4 C19 C20 C21 -173.8(2) . . . . ?
N4 C19 C20 C22 62.7(3) . . . . ?
C2 C3 N2 C1 -0.3(3) . . . . ?
C2 C3 N2 C8 -178.8(2) . . . . ?
C3 C2 N1 C1 -0.6(3) . . . . ?
C3 C2 N1 C4 -177.6(2) . . . . ?
C5 C4 N1 C1 -115.7(3) . . . . ?
C5 C4 N1 C2 60.7(3) . . . . ?
C9 C8 N2 C1 -102.4(2) . . . . ?
C9 C8 N2 C3 75.8(3) . . . . ?
N1 C1 N2 C3 -0.1(3) . . . . ?
N1 C1 N2 C8 178.35(19) . . . . ?
N1 C2 C3 N2 0.6(3) . . . . ?
N1 C4 C5 C6 -173.66(19) . . . . ?
N1 C4 C5 C7 62.6(3) . . . . ?
N2 C1 N1 C2 0.4(3) . . . . ?
N2 C1 N1 C4 177.3(2) . . . . ?
N2 C8 C9 C10 69.9(3) . . . . ?
N2 C8 C9 C11 -166.9(2) . . . . ?
O1 C23 C24 O3 167.92(19) . . . . ?
O1 C23 C24 O4 -12.8(3) . . . . ?
O2 C23 C24 O3 -11.9(3) . . . . ?
O2 C23 C24 O4 167.30(19) . . . . ?
O5 C25 C26 O7 -27.7(3) . . . . ?
O5 C25 C26 O8 154.2(2) . . . . ?
O6 C25 C26 O7 150.5(2) . . . . ?
O6 C25 C26 O8 -27.6(3) . . . . ?

####################################################################### 
# 
# 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_Bu2IMHCO3
_database_code_depnum_ccdc_archive 'CCDC 1560698'
#Added by publCIF



_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  '-P 2yn'
# publcif _publ_body_element loop end
_audit_creation_date             2014-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H21 N2, C H O3'
_chemical_formula_sum            'C12 H22 N2 O3'
_chemical_formula_weight         242.31
_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 0.0033 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'
O O 0.0106 0.0060 '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'
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                   10.1801(12)
_cell_length_b                   12.3007(15)
_cell_length_c                   11.6842(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.132(4)
_cell_angle_gamma                90
_cell_volume                     1454.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7508
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0533 before and 0.0473 after correction.
The Ratio of minimum to maximum transmission is 0.9144.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31087
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.665
_diffrn_reflns_theta_min         2.411
_diffrn_ambient_temperature      298
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-90C'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1961
_reflns_number_total             3369
_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 v8.34A (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.017
_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)+(0.0987P)²+0.7704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.2294
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_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 0.33980(17) 0.02823(16) 0.54371(17) 0.0719(6) Uani 1 1 d . . . . .
H1A H 0.4041 -0.0123 0.5498 0.108 Uiso 1 1 calc GR . . . .
N2 N 0.36019(19) 0.34597(17) 0.19475(17) 0.0559(5) Uani 1 1 d . . . . .
N1 N 0.54908(19) 0.27433(17) 0.17493(17) 0.0564(5) Uani 1 1 d . . . . .
O2 O 0.2587(2) 0.16223(18) 0.43593(18) 0.0842(7) Uani 1 1 d . . . . .
O3 O 0.4608(2) 0.10291(19) 0.4197(2) 0.0929(8) Uani 1 1 d . . . . .
C1 C 0.4434(2) 0.2679(2) 0.2298(2) 0.0571(6) Uani 1 1 d . . . . .
H1 H 0.4294 0.2160 0.2852 0.069 Uiso 1 1 calc R . . . .
C12 C 0.3540(2) 0.1025(2) 0.4633(2) 0.0569(6) Uani 1 1 d . . . . .
C8 C 0.2335(2) 0.3662(2) 0.2397(2) 0.0636(7) Uani 1 1 d . . . . .
H8A H 0.2088 0.3022 0.2810 0.076 Uiso 1 1 calc R . . . .
H8B H 0.1661 0.3779 0.1757 0.076 Uiso 1 1 calc R . . . .
C4 C 0.6651(3) 0.2032(2) 0.1916(3) 0.0700(7) Uani 1 1 d . . . . .
H4A H 0.6901 0.1826 0.1168 0.084 Uiso 1 1 calc R . . . .
H4B H 0.6412 0.1374 0.2301 0.084 Uiso 1 1 calc R . . . .
C2 C 0.5329(3) 0.3599(3) 0.1005(3) 0.0786(9) Uani 1 1 d . . . . .
H2 H 0.5924 0.3827 0.0504 0.094 Uiso 1 1 calc R . . . .
C5 C 0.7826(3) 0.2536(3) 0.2605(3) 0.0782(8) Uani 1 1 d . . . . .
H5 H 0.8085 0.3178 0.2187 0.094 Uiso 1 1 calc R . . . .
C3 C 0.4160(3) 0.4048(3) 0.1130(3) 0.0804(9) Uani 1 1 d . . . . .
H3 H 0.3792 0.4649 0.0734 0.096 Uiso 1 1 calc R . . . .
C9 C 0.2371(3) 0.4622(3) 0.3184(3) 0.0880(10) Uani 1 1 d . . . . .
H9 H 0.2479 0.5270 0.2716 0.106 Uiso 1 1 calc R . . . .
C11 C 0.1030(4) 0.4714(4) 0.3655(4) 0.1129(14) Uani 1 1 d . . . . .
H11A H 0.0340 0.4727 0.3027 0.169 Uiso 1 1 calc GR . . . .
H11B H 0.1001 0.5373 0.4093 0.169 Uiso 1 1 calc GR . . . .
H11C H 0.0905 0.4102 0.4141 0.169 Uiso 1 1 calc GR . . . .
C6 C 0.8967(3) 0.1727(4) 0.2671(4) 0.1173(14) Uani 1 1 d . . . . .
H6A H 0.8703 0.1060 0.3006 0.176 Uiso 1 1 calc GR . . . .
H6B H 0.9714 0.2025 0.3137 0.176 Uiso 1 1 calc GR . . . .
H6C H 0.9202 0.1588 0.1910 0.176 Uiso 1 1 calc GR . . . .
C7 C 0.7535(4) 0.2892(4) 0.3764(4) 0.1237(16) Uani 1 1 d . . . . .
H7A H 0.6852 0.3434 0.3687 0.186 Uiso 1 1 calc GR . . . .
H7B H 0.8318 0.3193 0.4174 0.186 Uiso 1 1 calc GR . . . .
H7C H 0.7245 0.2280 0.4180 0.186 Uiso 1 1 calc GR . . . .
C10 C 0.3474(4) 0.4603(5) 0.4102(4) 0.1388(19) Uani 1 1 d . . . . .
H10A H 0.3372 0.3998 0.4603 0.208 Uiso 1 1 calc GR . . . .
H10B H 0.3479 0.5267 0.4535 0.208 Uiso 1 1 calc GR . . . .
H10C H 0.4291 0.4534 0.3768 0.208 Uiso 1 1 calc GR . . . .


_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 C12 1.330(3) . ?
N2 C1 1.317(3) . ?
N2 C8 1.465(3) . ?
N2 C3 1.369(3) . ?
N1 C1 1.312(3) . ?
N1 C4 1.466(3) . ?
N1 C2 1.364(3) . ?
O2 C12 1.232(3) . ?
O3 C12 1.248(3) . ?
C8 C9 1.495(4) . ?
C4 C5 1.502(4) . ?
C2 C3 1.334(4) . ?
C5 C6 1.524(5) . ?
C5 C7 1.482(5) . ?
C9 C11 1.531(4) . ?
C9 C10 1.467(6) . ?

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
C1 N2 C8 125.0(2) . . ?
C1 N2 C3 107.5(2) . . ?
C3 N2 C8 127.4(2) . . ?
C1 N1 C4 126.1(2) . . ?
C1 N1 C2 108.0(2) . . ?
C2 N1 C4 125.9(2) . . ?
N1 C1 N2 109.7(2) . . ?
O2 C12 O1 116.8(2) . . ?
O2 C12 O3 126.0(2) . . ?
O3 C12 O1 117.1(2) . . ?
N2 C8 C9 112.9(2) . . ?
N1 C4 C5 114.1(2) . . ?
C3 C2 N1 107.4(2) . . ?
C4 C5 C6 108.5(3) . . ?
C7 C5 C4 112.7(3) . . ?
C7 C5 C6 111.9(3) . . ?
C2 C3 N2 107.4(2) . . ?
C8 C9 C11 108.4(3) . . ?
C10 C9 C8 113.9(3) . . ?
C10 C9 C11 112.4(3) . . ?

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
N2 C8 C9 C11 -176.7(3) . . . . ?
N2 C8 C9 C10 -50.8(4) . . . . ?
N1 C4 C5 C6 -177.9(3) . . . . ?
N1 C4 C5 C7 57.7(4) . . . . ?
N1 C2 C3 N2 -0.4(4) . . . . ?
C1 N2 C8 C9 104.5(3) . . . . ?
C1 N2 C3 C2 0.1(4) . . . . ?
C1 N1 C4 C5 -103.2(3) . . . . ?
C1 N1 C2 C3 0.5(4) . . . . ?
C8 N2 C1 N1 -178.0(2) . . . . ?
C8 N2 C3 C2 178.2(3) . . . . ?
C4 N1 C1 N2 178.7(2) . . . . ?
C4 N1 C2 C3 -178.7(3) . . . . ?
C2 N1 C1 N2 -0.4(3) . . . . ?
C2 N1 C4 C5 75.8(4) . . . . ?
C3 N2 C1 N1 0.2(3) . . . . ?
C3 N2 C8 C9 -73.3(4) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre with superglue'
_olex2_submission_special_instructions 'No special instructions were received'
