# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_dabcoHI_H2O_CH3OH
_database_code_depnum_ccdc_archive 'CCDC 1035012'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_audit_creation_date             2015-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
'1,4-diazabicyclo[2.2.2]octane hydroiodide water methanol cocrystal'
_chemical_formula_moiety         'I, H2 O, C H4 O, C6 H13 N2'
_chemical_formula_sum            'C7 H19 I N2 O2'
_chemical_formula_weight         290.14
_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'
I I -0.4742 1.8119 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.966(3)
_cell_length_b                   7.4850(12)
_cell_length_c                   23.09(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.94(5)
_cell_angle_gamma                90
_cell_volume                     1860.7(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.408
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
Katrusiak, A. (2003). REDSHABS - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1152
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.179
_diffrn_reflns_Laue_measured_fraction_max 0.169
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2065
_diffrn_reflns_point_group_measured_fraction_full 0.179
_diffrn_reflns_point_group_measured_fraction_max 0.169
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         3.315
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.179
_diffrn_measured_fraction_theta_max 0.169
_diffrn_measurement_device_type  'Kuma KM4CCD κ geometry'
_diffrn_measurement_method       
;
HP omega scans - for more details see:
A. Budzianowski, A. Katrusiak in High-Pressure Crystallography
(Eds.: A. Katrusiak, P. F. McMillan),
Dordrecht: Kluwer Acad. Publ., 2004 pp.157-168
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          
;
Data were collected at room temperature and pressure of 3.10(5) GPa
(3100000 kPa) with the crystal obtained by the in-situ high-pressure
crystallization technique.
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                143
_reflns_number_total             323
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         323
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.059
_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)+(0.0597P)²+30.5695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1544
_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.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H) groups, All N(H) groups, All O(H) groups,
  All O(H,H) groups
2. Restrained distances
 O9-H9A
 0.96 with sigma of 0.05
 O9-H9B
 0.96 with sigma of 0.05
 H9A-H9B
 1.66 with sigma of 0.05
 O8-C7
 1.43 with sigma of 0.05
 H9B-I1
 2.38 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(I1) \\sim Ueq, Uanis(I2) \\sim Ueq: with sigma of 0.015 and sigma for
terminal atoms of 0.02
4. Others
 Fixed X: H9A(0.62952)
 Fixed Y: H9A(0.642)
 Fixed Z: H9A(0.63993)
5.a Free rotating group:
 N1(H1,N2,C1,H1A,H1B,C2,H2A,H2B,C3,H3A,H3B,C4,H4A,H4B,C5,H5A,H5B,C6,H6A,H6B)
5.b Tetrahedral OH refined with riding coordinates:
 O8(H8)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_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
I1 I 0.7500 0.7500 0.5000 0.042(7) Uani 1 2 d DS TU P . .
I2 I 0.5000 0.7502(4) 0.7500 0.023(7) Uani 1 2 d S TU P . .
O9 O 0.6791(14) 0.746(3) 0.6351(19) 0.033(4) Uiso 1 1 d D . . . .
H9A H 0.6295 0.6420 0.6399 0.040 Uiso 1 1 d DR . . . .
H9B H 0.693(6) 0.767(11) 0.5944(13) 0.040 Uiso 1 1 d DR . . . .
O8 O 0.392(2) 0.769(4) 0.609(3) 0.069(9) Uiso 1 1 d D . . . .
H8 H 0.4511 0.7226 0.6309 0.083 Uiso 1 1 calc R . . . .
C7 C 0.398(3) 0.732(6) 0.549(3) 0.046(11) Uiso 1 1 d D . . . .
H7A H 0.3736 0.6100 0.5399 0.055 Uiso 1 1 calc GR . . . .
H7B H 0.4812 0.7496 0.5430 0.055 Uiso 1 1 calc GR . . . .
H7C H 0.3426 0.8104 0.5235 0.055 Uiso 1 1 calc GR . . . .
N1 N 0.5746(12) 0.0841(13) 0.6431(14) 0.018(6) Uiso 1 1 d . . . . .
H1 H 0.5766 -0.0374 0.6421 0.022 Uiso 1 1 d G . . . .
N2 N 0.5701(13) 0.4210(13) 0.6457(14) 0.027(7) Uiso 1 1 d G . . . .
C1 C 0.5872(14) 0.155(3) 0.5849(13) 0.018(7) Uiso 1 1 d G . . . .
H1A H 0.5151 0.1222 0.5555 0.022 Uiso 1 1 d G . . . .
H1B H 0.6602 0.1045 0.5731 0.022 Uiso 1 1 d G . . . .
C2 C 0.5987(14) 0.356(2) 0.5883(13) 0.027(9) Uiso 1 1 d G . . . .
H2A H 0.6824 0.3916 0.5852 0.032 Uiso 1 1 d G . . . .
H2B H 0.5415 0.4102 0.5557 0.032 Uiso 1 1 d G . . . .
C3 C 0.4518(10) 0.144(2) 0.6558(13) 0.021(8) Uiso 1 1 d G . . . .
H3A H 0.4407 0.0978 0.6938 0.025 Uiso 1 1 d G . . . .
H3B H 0.3848 0.0986 0.6258 0.025 Uiso 1 1 d G . . . .
C4 C 0.4504(10) 0.350(2) 0.6562(13) 0.022(9) Uiso 1 1 d G . . . .
H4A H 0.3835 0.3936 0.6258 0.026 Uiso 1 1 d G . . . .
H4B H 0.4358 0.3928 0.6940 0.026 Uiso 1 1 d G . . . .
C5 C 0.6731(10) 0.147(2) 0.6889(13) 0.019(8) Uiso 1 1 d G . . . .
H5A H 0.7525 0.1075 0.6810 0.023 Uiso 1 1 d G . . . .
H5B H 0.6630 0.0982 0.7266 0.023 Uiso 1 1 d G . . . .
C6 C 0.6707(11) 0.351(2) 0.6916(13) 0.037(10) Uiso 1 1 d G . . . .
H6A H 0.6579 0.3896 0.7301 0.044 Uiso 1 1 d G . . . .
H6B H 0.7497 0.3989 0.6856 0.044 Uiso 1 1 d G . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0262(16) 0.0376(12) 0.06(2) 0.001(5) 0.012(5) -0.0044(16)
I2 0.0230(18) 0.0160(10) 0.03(2) 0.000 -0.002(5) 0.000

_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
O9 H9A 0.971(18) . ?
O9 H9B 0.99(4) . ?
O8 H8 0.8200 . ?
O8 C7 1.43(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N1 H1 0.9101 . ?
N1 C1 1.4772 . ?
N1 C3 1.4981 . ?
N1 C5 1.4397 . ?
N2 C2 1.4985 . ?
N2 C4 1.4773 . ?
N2 C6 1.4725 . ?
C1 H1A 0.9701 . ?
C1 H1B 0.9702 . ?
C1 C2 1.5130 . ?
C2 H2A 0.9701 . ?
C2 H2B 0.9701 . ?
C3 H3A 0.9695 . ?
C3 H3B 0.9701 . ?
C3 C4 1.5492 . ?
C4 H4A 0.9701 . ?
C4 H4B 0.9696 . ?
C5 H5A 0.9699 . ?
C5 H5B 0.9698 . ?
C5 C6 1.5304 . ?
C6 H6A 0.9695 . ?
C6 H6B 0.9700 . ?

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
H9A O9 H9B 115(6) . . ?
C7 O8 H8 109.5 . . ?
O8 C7 H7A 109.5 . . ?
O8 C7 H7B 109.5 . . ?
O8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 N1 H1 109.2 . . ?
C1 N1 C3 108.3 . . ?
C3 N1 H1 109.2 . . ?
C5 N1 H1 109.2 . . ?
C5 N1 C1 111.3 . . ?
C5 N1 C3 109.6 . . ?
C4 N2 C2 111.9 . . ?
C6 N2 C2 105.6 . . ?
C6 N2 C4 108.8 . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 C2 109.4 . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N2 C2 C1 109.7 . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 H3A 110.1 . . ?
N1 C3 H3B 110.1 . . ?
N1 C3 C4 108.0 . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
N2 C4 C3 110.2 . . ?
N2 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
N1 C5 C6 110.0 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.6 . . ?
N2 C6 C5 109.9 . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -10.5 . . . . ?
N1 C3 C4 N2 -1.4 . . . . ?
N1 C5 C6 N2 -1.2 . . . . ?
C1 N1 C3 C4 -60.3 . . . . ?
C1 N1 C5 C6 59.7 . . . . ?
C2 N2 C4 C3 58.0 . . . . ?
C2 N2 C6 C5 -59.7 . . . . ?
C3 N1 C1 C2 67.6 . . . . ?
C3 N1 C5 C6 -60.1 . . . . ?
C4 N2 C2 C1 -51.7 . . . . ?
C4 N2 C6 C5 60.6 . . . . ?
C5 N1 C1 C2 -53.0 . . . . ?
C5 N1 C3 C4 61.4 . . . . ?
C6 N2 C2 C1 66.5 . . . . ?
C6 N2 C4 C3 -58.2 . . . . ?

_shelx_SHELXL_version_number     2014/7
_iucr_refine_instructions_details 
;

    a.res created by SHELXL-2014/7

TITL 3a in C2/c
REM C2/c (#15 with fixed user cell (not necessary: standard = user cell)
CELL 0.71073 10.9663 7.485 23.0876 90 100.937 90
ZERR 8 0.0026 0.0012 0.0215 0 0.052 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H I N O
UNIT 56 152 8 16 16
DFIX 0.96 0.05 O9 H9a
DFIX 0.96 0.05 O9 H9b
DFIX 1.66 0.05 H9a H9b
DFIX 1.43 0.05 O8 C7
DFIX 2.38 0.001 H9b I1
ISOR 0.015 0.02 I1 I2
 
L.S. 244
PLAN  9
TEMP 23(2)
BOND $H
fmap 2
acta
MORE -1
CONF
REM <olex2.extras>
REM <HklSrc "%.\\a.hkl">
REM </olex2.extras>
 
WGHT    0.059700   30.569500
FVAR       1.57851
I1    3    0.750000    0.750000    0.500000    10.50000    0.02619    0.03759 =
         0.06457    0.00067    0.01194   -0.00443
I2    3    0.500000    0.750205    0.750000    10.50000    0.02301    0.01604 =
         0.02666    0.00000   -0.00207    0.00000
O9    5    0.679135    0.746355    0.635062    11.00000    0.03316
H9A   2   10.629520   10.642000   10.639930    11.00000   -1.20000
H9B   2    0.693272    0.767090    0.594367    11.00000   -1.20000
O8    5    0.391685    0.768962    0.609145    11.00000    0.06876
AFIX  83
H8    2    0.451094    0.722593    0.630865    11.00000   -1.20000
AFIX   0
C7    1    0.397762    0.731683    0.548935    11.00000    0.04610
AFIX 137
H7A   2    0.373574    0.610047    0.539926    11.00000   -1.20000
H7B   2    0.481170    0.749647    0.542961    11.00000   -1.20000
H7C   2    0.342617    0.810360    0.523545    11.00000   -1.20000
AFIX   6
 
N1    4    0.574553    0.084131    0.643128    11.00000    0.01823
H1    2    0.576574   -0.037359    0.642088    11.00000   -1.20000
N2    4    0.570091    0.421001    0.645668    11.00000    0.02670
C1    1    0.587174    0.155131    0.584858    11.00000    0.01823
H1A   2    0.515065    0.122200    0.555538    11.00000   -1.20000
H1B   2    0.660225    0.104472    0.573129    11.00000   -1.20000
C2    1    0.598713    0.356451    0.588278    11.00000    0.02655
H2A   2    0.682393    0.391622    0.585209    11.00000   -1.20000
H2B   2    0.541513    0.410231    0.555738    11.00000   -1.20000
C3    1    0.451832    0.143530    0.655817    11.00000    0.02095
H3A   2    0.440711    0.097850    0.693767    11.00000   -1.20000
H3B   2    0.384823    0.098619    0.625757    11.00000   -1.20000
C4    1    0.450411    0.350490    0.656247    11.00000    0.02176
H4A   2    0.383461    0.393649    0.625827    11.00000   -1.20000
H4B   2    0.435819    0.392810    0.694037    11.00000   -1.20000
C5    1    0.673060    0.147242    0.688879    11.00000    0.01925
H5A   2    0.752482    0.107493    0.680979    11.00000   -1.20000
H5B   2    0.662980    0.098162    0.726558    11.00000   -1.20000
C6    1    0.670720    0.351482    0.691579    11.00000    0.03702
H6A   2    0.657879    0.389562    0.730108    11.00000   -1.20000
H6B   2    0.749741    0.398863    0.685619    11.00000   -1.20000
AFIX   0
HKLF 4
 
REM  3a in C2/c
REM R1 =  0.0459 for     143 Fo > 4sig(Fo)  and  0.0919 for all     323 data
REM     42 parameters refined using     17 restraints
 
END  
     
WGHT      0.0597     30.5703 

REM Highest difference peak  0.405,  deepest hole -0.324,  1-sigma level  0.086
Q1    1   0.8401  0.7488  0.4953  11.00000  0.05    0.41
Q2    1   0.6752  0.7516  0.5302  11.00000  0.05    0.39
Q3    1   0.5827  0.7516  0.7362  11.00000  0.05    0.35
Q4    1   0.4575  0.7486  0.6190  11.00000  0.05    0.28
Q5    1   0.4427  0.7483  0.5942  11.00000  0.05    0.27
Q6    1   0.6199  0.7523  0.6228  11.00000  0.05    0.25
Q7    1   0.3190  0.2495  0.6540  11.00000  0.05    0.21
Q8    1   0.6748  0.1008  0.6105  11.00000  0.05    0.21
Q9    1   0.7553  0.5541  0.5074  11.00000  0.05    0.20

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0459 for 143 Fo > 4sig(Fo) and 0.0919 for all 2158 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.41, deepest hole -0.32
  REM Mean Shift 0, Max Shift 0.000.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0919
  REM R1_gt = 0.0459
  REM wR_ref = 0.1544
  REM GOOF = 1.085
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 2158
  REM Reflections_gt = 143
  REM Parameters = n/a
  REM Hole = -0.32
  REM Peak = 0.41
  REM Flack = n/a
  
  
;
_olex2_exptl_crystal_mounting_method 'Diamond-anvil cell'
_olex2_submission_original_sample_id dabcoHI*H2O*CH3OH
_olex2_submission_special_instructions 'No special instructions were received'
