# 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 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1487556'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2016-12-21 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
_cell_length_a                   8.9790(3)
_cell_length_b                   15.1223(5)
_cell_length_c                   15.7117(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.137(4)
_cell_angle_gamma                90
_cell_volume                     2100.08(11)
_cell_measurement_reflns_used    4275
_cell_measurement_theta_min      4.0900
_cell_measurement_theta_max      51.6960
_cell_oxdiff_length_a            8.9789(5)
_cell_oxdiff_length_b            15.1251(9)
_cell_oxdiff_length_c            15.7108(10)
_cell_oxdiff_angle_alpha         90.016(5)
_cell_oxdiff_angle_beta          100.174(5)
_cell_oxdiff_angle_gamma         90.037(5)
_cell_oxdiff_volume              2100.1(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C23 H31 Cl N2'
_chemical_formula_moiety         'C23 H31 N2, Cl'
_chemical_compound_source        ?
_chemical_formula_weight         370.95


_cell_measurement_temperature    175

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.200
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_max          0.450
_exptl_absorpt_correction_T_min  0.84507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.799
_oxdiff_exptl_absorpt_empirical_full_max 1.426
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             799.994
_exptl_absorpt_coefficient_mu    1.652
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.0143

_diffrn_measurement_device       Area
_diffrn_radiation_wavelength     1.54184
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_diffrn_orient_matrix_UB_11      -0.1361775000
_diffrn_orient_matrix_UB_12      -0.0559143000
_diffrn_orient_matrix_UB_13      0.0154846000
_diffrn_orient_matrix_UB_21      0.0075299000
_diffrn_orient_matrix_UB_22      -0.0533795000
_diffrn_orient_matrix_UB_23      -0.0826576000
_diffrn_orient_matrix_UB_31      0.1085604000
_diffrn_orient_matrix_UB_32      -0.0663219000
_diffrn_orient_matrix_UB_33      0.0534126000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  52.00   1.00    1.00    --    0.00  57.00  60.00   69
  2  ω    -20.00  71.00   1.00    1.00    --    0.00  38.00 -30.00   91
  3  ω    -71.00  22.00   1.00    1.00    --    0.00 -38.00   0.00   93
  4  ω    -19.00  67.00   1.00    1.00    --    0.00  57.00 150.00   86
  5  ω     83.00 127.00   1.00   13.00    --   67.56  77.00-120.00   44
  6  ω     97.00 135.00   1.00   13.00    --   67.56 126.00 -30.00   38
  7  ω     82.00 135.00   1.00   13.00    --   67.56  77.00 -30.00   53
  8  ω     39.00  72.00   1.00   13.00    --   67.56  77.00-180.00   33
  9  ω     39.00  69.00   1.00   13.00    --   67.56  77.00-120.00   30
 10  ω     82.00 124.00   1.00   13.00    --   67.56  77.00-180.00   42
 11  ω      4.00  86.00   1.00   13.00    --   67.56 -77.00  30.00   82
 12  ω     39.00  69.00   1.00   13.00    --   67.56  77.00 150.00   30
 13  ω     87.00 134.00   1.00   13.00    --   67.56  77.00 150.00   47
 14  ω     16.00  96.00   1.00   13.00    --   67.56 -77.00 120.00   80
 15  ω     39.00  67.00   1.00   13.00    --   67.56  77.00-150.00   28
 16  ω     87.00 133.00   1.00   13.00    --   67.56  77.00  90.00   46
 17  ω    103.00 132.00   1.00   13.00    --   67.56 126.00-150.00   29
 18  ω     83.00 133.00   1.00   13.00    --   67.56  77.00-150.00   50
 19  ω     40.00  73.00   1.00   13.00    --   67.56  77.00 120.00   33
 20  ω     83.00 136.00   1.00   13.00    --   67.56  77.00 120.00   53
 21  ω     39.00  67.00   1.00   13.00    --   67.56  77.00   0.00   28
 22  ω     82.00 120.00   1.00   13.00    --   67.56  77.00   0.00   38
 23  ω     39.00  77.00   1.00   13.00    --   67.56  77.00  60.00   38
 24  ω     83.00 127.00   1.00   13.00    --   67.56  77.00  60.00   44
 25  ω     39.00  75.00   1.00   13.00    --   67.56  77.00 -60.00   36
 26  ω     78.00 136.00   1.00   13.00    --   67.56  77.00 -60.00   58
 27  ω     39.00  68.00   1.00   13.00    --   67.56  77.00 -90.00   29
 28  ω     88.00 133.00   1.00   13.00    --   67.56  77.00 -90.00   45
 29  ω     39.00  67.00   1.00   13.00    --   67.56  77.00  30.00   28
 30  ω     90.00 126.00   1.00   13.00    --   67.56  77.00  30.00   36
 31  ω      8.00  88.00   1.00   13.00    --   67.56 -61.00 -90.00   80
 32  ω     39.00  69.00   1.00   13.00    --   67.56  77.00  90.00   30
 33  ω     23.00 122.00   1.00   13.00    --   67.56-126.00 -60.00   99
 34  ω     39.00  65.00   1.00   13.00    --   67.56  77.00 -30.00   26
;
_diffrn_measurement_method       'ω scans'
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.3660 12461 3207 ref 1.0 0.0 0.00 0.00 1.00 0.00 0.00 0.00 1.00
2 0.6340 12427 3207 nmt 1.00 0.00 0.1987 0.00 -1.0 0.0038 0.00 0.00 -1.0
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by -179.8005°
 around [1.00 0.00 -0.00] (reciprocal) or [1.00 0.00 0.10] (direct)
;

_diffrn_ambient_temperature      175
_diffrn_reflns_number            4293
_reflns_number_total             1954
_diffrn_reflns_av_R_equivalents  0.104
_diffrn_reflns_av_unetI/netI     0.0470
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 1954
# Theoretical number of reflections is about 4655


_diffrn_reflns_theta_min         4.089
_diffrn_reflns_theta_max         51.776
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        51.583
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_reflns_limit_h_min              -9
_reflns_limit_h_max              9
_reflns_limit_k_min              -15
_reflns_limit_k_max              15
_reflns_limit_l_min              -15
_reflns_limit_l_max              15

_oxford_diffrn_Wilson_B_factor   3.01
_oxford_diffrn_Wilson_scale      0.29

_atom_sites_solution_primary     iterative #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.17
_refine_diff_density_max         0.24


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         3655
_refine_ls_number_restraints     0
_refine_ls_number_parameters     236
_oxford_refine_ls_R_factor_ref   0.0678
_refine_ls_wR_factor_ref         0.0709
_refine_ls_goodness_of_fit_ref   1.0241
_refine_ls_shift/su_max          0.0004448
_refine_ls_shift/su_mean         0.0000436


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4291
_refine_ls_R_factor_all          0.0751
_refine_ls_wR_factor_all         0.0720

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3655
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_gt          0.0709

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 22.3 19.3 19.5 8.24 -0.737
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cl1 Cl 0.83141(6) 0.54366(4) 0.26797(5) 0.0662 1.0000 Uani . . . . . .
N2 N 0.37351(18) 0.59890(10) 0.21382(10) 0.0321 1.0000 Uani . . . . . .
C3 C 0.4269(2) 0.67138(13) 0.16753(13) 0.0310 1.0000 Uani . . . . . .
C4 C 0.3827(2) 0.67308(14) 0.07771(13) 0.0384 1.0000 Uani . . . . . .
C5 C 0.2909(3) 0.60004(17) 0.02897(14) 0.0575 1.0000 Uani . . . . . .
H51 H 0.2866 0.6049 -0.0317 0.0867 1.0000 Uiso R . . . . .
H52 H 0.1861 0.5955 0.0410 0.0871 1.0000 Uiso R . . . . .
H53 H 0.3381 0.5448 0.0491 0.0868 1.0000 Uiso R . . . . .
C6 C 0.4315(3) 0.74469(16) 0.03382(14) 0.0431 1.0000 Uani . . . . . .
C7 C 0.5213(2) 0.81130(14) 0.07574(14) 0.0384 1.0000 Uani . . . . . .
C8 C 0.5604(2) 0.80731(13) 0.16452(13) 0.0341 1.0000 Uani . . . . . .
C9 C 0.5169(2) 0.73699(13) 0.21233(13) 0.0311 1.0000 Uani . . . . . .
C10 C 0.5742(2) 0.73173(15) 0.30752(12) 0.0390 1.0000 Uani . . . . . .
H103 H 0.4940 0.7133 0.3380 0.0581 1.0000 Uiso R . . . . .
H101 H 0.6141 0.7878 0.3279 0.0587 1.0000 Uiso R . . . . .
H102 H 0.6555 0.6894 0.3192 0.0591 1.0000 Uiso R . . . . .
H81 H 0.6195 0.8522 0.1942 0.0404 1.0000 Uiso R . . . . .
C11 C 0.5780(3) 0.88569(17) 0.02664(16) 0.0551 1.0000 Uani . . . . . .
H111 H 0.5872 0.9408 0.0592 0.0826 1.0000 Uiso R . . . . .
H112 H 0.5143 0.8955 -0.0289 0.0820 1.0000 Uiso R . . . . .
H113 H 0.6791 0.8727 0.0175 0.0832 1.0000 Uiso R . . . . .
H61 H 0.4038 0.7487 -0.0261 0.0511 1.0000 Uiso R . . . . .
C12 C 0.4584(2) 0.53599(12) 0.25549(12) 0.0277 1.0000 Uani . . . . . .
N13 N 0.38106(18) 0.47817(11) 0.29257(10) 0.0306 1.0000 Uani . . . . . .
C14 C 0.2151(2) 0.49580(14) 0.26410(14) 0.0347 1.0000 Uani . . . . . .
C15 C 0.2169(2) 0.59238(14) 0.23490(13) 0.0334 1.0000 Uani . . . . . .
C16 C 0.1971(2) 0.65761(14) 0.30472(14) 0.0392 1.0000 Uani . . . . . .
H163 H 0.0951 0.6523 0.3156 0.0580 1.0000 Uiso R . . . . .
H161 H 0.2132 0.7180 0.2842 0.0561 1.0000 Uiso R . . . . .
H162 H 0.2696 0.6443 0.3591 0.0566 1.0000 Uiso R . . . . .
H151 H 0.1424 0.6021 0.1827 0.0392 1.0000 Uiso R . . . . .
C17 C 0.1478(3) 0.43209(15) 0.19242(15) 0.0438 1.0000 Uani . . . . . .
H171 H 0.0392 0.4455 0.1791 0.0650 1.0000 Uiso R . . . . .
H173 H 0.1949 0.4421 0.1413 0.0634 1.0000 Uiso R . . . . .
H172 H 0.1624 0.3695 0.2105 0.0657 1.0000 Uiso R . . . . .
H141 H 0.1654 0.4892 0.3172 0.0400 1.0000 Uiso R . . . . .
C18 C 0.4423(2) 0.39804(12) 0.33414(12) 0.0282 1.0000 Uani . . . . . .
C19 C 0.5225(2) 0.33971(13) 0.28961(13) 0.0311 1.0000 Uani . . . . . .
C20 C 0.5828(2) 0.26378(14) 0.33253(14) 0.0365 1.0000 Uani . . . . . .
C21 C 0.5655(2) 0.24478(14) 0.41592(14) 0.0412 1.0000 Uani . . . . . .
C22 C 0.4812(2) 0.30275(15) 0.45670(14) 0.0404 1.0000 Uani . . . . . .
C23 C 0.4192(2) 0.38037(13) 0.41778(12) 0.0343 1.0000 Uani . . . . . .
C24 C 0.3311(3) 0.44137(16) 0.46657(14) 0.0462 1.0000 Uani . . . . . .
H243 H 0.3579 0.4308 0.5271 0.0679 1.0000 Uiso R . . . . .
H241 H 0.3532 0.5020 0.4565 0.0681 1.0000 Uiso R . . . . .
H242 H 0.2226 0.4320 0.4509 0.0688 1.0000 Uiso R . . . . .
H221 H 0.4652 0.2884 0.5133 0.0483 1.0000 Uiso R . . . . .
C25 C 0.6395(3) 0.16405(17) 0.46139(17) 0.0611 1.0000 Uani . . . . . .
H253 H 0.5884 0.1442 0.5079 0.0919 1.0000 Uiso R . . . . .
H252 H 0.7401 0.1783 0.4877 0.0918 1.0000 Uiso R . . . . .
H251 H 0.6417 0.1185 0.4216 0.0929 1.0000 Uiso R . . . . .
H201 H 0.6356 0.2229 0.3020 0.0427 1.0000 Uiso R . . . . .
C26 C 0.5448(2) 0.35548(15) 0.19800(13) 0.0405 1.0000 Uani . . . . . .
H262 H 0.5709 0.2991 0.1735 0.0619 1.0000 Uiso R . . . . .
H261 H 0.6258 0.3976 0.1959 0.0611 1.0000 Uiso R . . . . .
H263 H 0.4550 0.3790 0.1613 0.0607 1.0000 Uiso R . . . . .
H121 H 0.5634 0.5345 0.2590 0.0313 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          5.244(18)

loop_
_oxford_twin_element_scale_factors
0.3664(12)
0.6336(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N2 . C3 . 1.443(2) yes
N2 . C12 . 1.319(2) yes
N2 . C15 . 1.504(3) yes
C3 . C4 . 1.397(3) yes
C3 . C9 . 1.390(3) yes
C4 . C5 . 1.505(3) yes
C4 . C6 . 1.395(3) yes
C5 . H51 . 0.950 no
C5 . H52 . 0.994 no
C5 . H53 . 0.964 no
C6 . C7 . 1.382(3) yes
C6 . H61 . 0.932 no
C7 . C8 . 1.379(3) yes
C7 . C11 . 1.503(3) yes
C8 . C9 . 1.397(3) yes
C8 . H81 . 0.933 no
C9 . C10 . 1.496(3) yes
C10 . H103 . 0.973 no
C10 . H101 . 0.954 no
C10 . H102 . 0.964 no
C11 . H111 . 0.974 no
C11 . H112 . 0.967 no
C11 . H113 . 0.964 no
C12 . N13 . 1.315(2) yes
C12 . H121 . 0.935 no
N13 . C14 . 1.502(3) yes
N13 . C18 . 1.439(3) yes
C14 . C15 . 1.532(3) yes
C14 . C17 . 1.524(3) yes
C14 . H141 . 1.018 no
C15 . C16 . 1.509(3) yes
C15 . H151 . 0.974 no
C16 . H163 . 0.964 no
C16 . H161 . 0.987 no
C16 . H162 . 0.999 no
C17 . H171 . 0.982 no
C17 . H173 . 0.983 no
C17 . H172 . 0.990 no
C18 . C19 . 1.401(3) yes
C18 . C23 . 1.392(3) yes
C19 . C20 . 1.392(3) yes
C19 . C26 . 1.507(3) yes
C20 . C21 . 1.377(3) yes
C20 . H201 . 0.958 no
C21 . C22 . 1.387(3) yes
C21 . C25 . 1.508(3) yes
C22 . C23 . 1.393(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.509(3) yes
C24 . H243 . 0.952 no
C24 . H241 . 0.957 no
C24 . H242 . 0.972 no
C25 . H253 . 0.976 no
C25 . H252 . 0.950 no
C25 . H251 . 0.933 no
C26 . H262 . 0.981 no
C26 . H261 . 0.972 no
C26 . H263 . 0.972 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 . N2 . C12 . 125.71(16) yes
C3 . N2 . C15 . 124.56(15) yes
C12 . N2 . C15 . 108.95(15) yes
N2 . C3 . C4 . 117.53(18) yes
N2 . C3 . C9 . 120.13(17) yes
C4 . C3 . C9 . 122.33(18) yes
C3 . C4 . C5 . 122.2(2) yes
C3 . C4 . C6 . 117.1(2) yes
C5 . C4 . C6 . 120.67(19) yes
C4 . C5 . H51 . 112.1 no
C4 . C5 . H52 . 114.0 no
H51 . C5 . H52 . 108.9 no
C4 . C5 . H53 . 107.4 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 104.7 no
C4 . C6 . C7 . 122.5(2) yes
C4 . C6 . H61 . 119.9 no
C7 . C6 . H61 . 117.6 no
C6 . C7 . C8 . 118.28(19) yes
C6 . C7 . C11 . 121.5(2) yes
C8 . C7 . C11 . 120.2(2) yes
C7 . C8 . C9 . 122.1(2) yes
C7 . C8 . H81 . 119.7 no
C9 . C8 . H81 . 118.2 no
C8 . C9 . C3 . 117.63(18) yes
C8 . C9 . C10 . 119.90(18) yes
C3 . C9 . C10 . 122.37(18) yes
C9 . C10 . H103 . 110.7 no
C9 . C10 . H101 . 109.3 no
H103 . C10 . H101 . 110.9 no
C9 . C10 . H102 . 110.0 no
H103 . C10 . H102 . 108.5 no
H101 . C10 . H102 . 107.4 no
C7 . C11 . H111 . 112.1 no
C7 . C11 . H112 . 112.2 no
H111 . C11 . H112 . 108.9 no
C7 . C11 . H113 . 109.7 no
H111 . C11 . H113 . 105.0 no
H112 . C11 . H113 . 108.7 no
N2 . C12 . N13 . 113.29(17) yes
N2 . C12 . H121 . 122.4 no
N13 . C12 . H121 . 124.3 no
C12 . N13 . C14 . 108.88(15) yes
C12 . N13 . C18 . 124.88(16) yes
C14 . N13 . C18 . 124.35(15) yes
N13 . C14 . C15 . 101.33(15) yes
N13 . C14 . C17 . 110.56(16) yes
C15 . C14 . C17 . 113.90(18) yes
N13 . C14 . H141 . 107.0 no
C15 . C14 . H141 . 111.6 no
C17 . C14 . H141 . 111.7 no
C14 . C15 . N2 . 100.83(15) yes
C14 . C15 . C16 . 113.38(17) yes
N2 . C15 . C16 . 110.59(16) yes
C14 . C15 . H151 . 110.8 no
N2 . C15 . H151 . 109.5 no
C16 . C15 . H151 . 111.3 no
C15 . C16 . H163 . 108.2 no
C15 . C16 . H161 . 108.9 no
H163 . C16 . H161 . 109.5 no
C15 . C16 . H162 . 110.3 no
H163 . C16 . H162 . 109.1 no
H161 . C16 . H162 . 110.8 no
C14 . C17 . H171 . 106.1 no
C14 . C17 . H173 . 109.6 no
H171 . C17 . H173 . 110.4 no
C14 . C17 . H172 . 112.2 no
H171 . C17 . H172 . 109.5 no
H173 . C17 . H172 . 109.1 no
N13 . C18 . C19 . 119.49(16) yes
N13 . C18 . C23 . 118.81(17) yes
C19 . C18 . C23 . 121.70(18) yes
C18 . C19 . C20 . 117.89(18) yes
C18 . C19 . C26 . 122.94(18) yes
C20 . C19 . C26 . 119.17(18) yes
C19 . C20 . C21 . 122.3(2) yes
C19 . C20 . H201 . 118.3 no
C21 . C20 . H201 . 119.4 no
C20 . C21 . C22 . 118.0(2) yes
C20 . C21 . C25 . 120.4(2) yes
C22 . C21 . C25 . 121.6(2) yes
C21 . C22 . C23 . 122.6(2) yes
C21 . C22 . H221 . 118.2 no
C23 . C22 . H221 . 119.2 no
C22 . C23 . C18 . 117.51(19) yes
C22 . C23 . C24 . 119.77(18) yes
C18 . C23 . C24 . 122.73(19) yes
C23 . C24 . H243 . 109.9 no
C23 . C24 . H241 . 111.0 no
H243 . C24 . H241 . 107.6 no
C23 . C24 . H242 . 112.0 no
H243 . C24 . H242 . 107.1 no
H241 . C24 . H242 . 109.0 no
C21 . C25 . H253 . 112.2 no
C21 . C25 . H252 . 109.2 no
H253 . C25 . H252 . 106.3 no
C21 . C25 . H251 . 109.8 no
H253 . C25 . H251 . 110.1 no
H252 . C25 . H251 . 109.2 no
C19 . C26 . H262 . 108.6 no
C19 . C26 . H261 . 111.2 no
H262 . C26 . H261 . 108.9 no
C19 . C26 . H263 . 112.8 no
H262 . C26 . H263 . 108.4 no
H261 . C26 . H263 . 106.7 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
2 -2 -2 x .
0 1 -4 x .
# start Validation Reply Form
_vrf_THETM01_1                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to a weak scattering crystal the data collection strategy 
was defined at 1.0 angstrom for full data
;
_vrf_PLAT027_1                   
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      51.58 Degree
RESPONSE: Due to a weak scattering crystal the data collection strategy
was defined at 1.0 angstrom for full data
;
# end Validation Reply Form
_chemical_name_systematic        
'1,3-Bis(2,4,6-trimethylphenyl)-4,5-trans-dimethyl]imidazolidinium chloride'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 
'Dichloromethane - diethyl ether'
