# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2022

####################################################################### 
# 
# 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_tepraclo4_rt
_database_code_depnum_ccdc_archive 'CCDC 2195872'
loop_
_audit_author_name
_audit_author_address
'Dorota Kowalska'
;Institute of Low Temperature and Structure Research PAS
Poland
;
_audit_update_record             
;
2022-08-09 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;
_audit_creation_date             2022-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl O4, C12 H28 N1'
_chemical_formula_sum            'C12 H28 Cl N O4'
_chemical_formula_weight         285.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12H28ClNO4
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'
Cl Cl 0.1484 0.1585 '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           62
_space_group_name_H-M_alt        'P n a m'
_space_group_name_Hall           '-P 2c 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z'

_cell_length_a                   13.665(4)
_cell_length_b                   12.257(4)
_cell_length_c                   9.758(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1634.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9299
_cell_measurement_temperature    295.00(10)
_cell_measurement_theta_max      24.9800
_cell_measurement_theta_min      3.3630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 15 -1 0.0936
18 7 0 0.0918
5 -2 -2 0.1614
-4 -4 -5 0.2318
-19 3 0 0.1036
9 15 0 0.0934
14 12 -1 0.0854
17 6 -5 0.1278
19 -3 -1 0.0974
-9 9 -10 0.2098
-8 16 0 0.1133
2 -9 -11 0.2527
17 -8 0 0.1002
-14 -12 0 0.0837
2 -17 0 0.1040
-13 13 -1 0.1017
14 12 0 0.0852
-17 -7 -1 0.0885
2 -1 -5 0.2693
-1 1 14 0.2491
-19 3 0 0.1001

_exptl_crystal_size_max          0.543
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.169
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9.5259 14.9931 -0.7904 0.8229 0.5649 0.0613
17.5300 7.1807 0.1972 0.3344 0.9420 0.0266
5.1570 -2.0306 -2.0360 -0.1352 0.2476 0.1666
-4.1619 -4.0506 -5.0498 -0.2024 -0.2556 0.3607
-18.8789 3.4460 0.3536 0.2825 -0.9552 -0.0882
9.4622 15.0567 0.1775 0.8245 0.5658 -0.0092
14.2292 11.6354 -0.5893 0.6078 0.7913 0.0664
16.5462 6.4053 -4.8717 0.3065 0.8670 0.3928
18.8426 -3.4527 -0.8877 -0.2814 0.9512 0.1268
-8.6915 8.8569 -10.0496 0.5737 -0.4435 0.6886
-8.0345 15.7061 0.2348 0.9404 -0.3335 -0.0671
2.0327 -9.3675 -11.4622 -0.5210 0.0112 0.8535
16.7858 -8.4895 0.1089 -0.5648 0.8233 0.0566
-14.2230 -11.6575 0.3365 -0.6085 -0.7921 -0.0480
2.2183 -17.1682 -0.0284 -0.9990 0.0267 0.0371
-13.0247 12.7220 -0.5057 0.7927 -0.6092 -0.0235
14.1737 11.7000 0.4483 0.6093 0.7929 -0.0092
-17.4968 -7.1985 -0.6872 -0.3344 -0.9424 0.0091
2.0428 -1.0211 -5.0656 -0.0557 0.0799 0.3755
-0.9464 0.5596 13.7254 0.0032 0.0089 -1.0000
-18.8853 3.4262 -0.3069 0.2830 -0.9583 -0.0402

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            40477
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.981
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  46.00   1.00   11.50    --   13.60 -57.00-120.00  110
  2  ω    -98.00  22.00   1.00   11.50    --  -14.38 -77.00-150.00  120
  3  ω     35.00 106.00   1.00   11.50    --   13.60 178.00 120.00   71
  4  ω     32.00 104.00   1.00   11.50    --   13.60-178.00-150.00   72
  5  ω    -18.00  93.00   1.00   11.50    --   13.60  37.00  30.00  111
  6  ω    -70.00  50.00   1.00   11.50    --   13.60 -77.00 -30.00  120
  7  ω    -84.00  -9.00   1.00   11.50    --  -14.38 143.00 122.00   75
  8  ω    -25.00  30.00   1.00   11.50    --  -14.38 -99.00  60.00   55
  9  ω    -25.00  58.00   1.00   11.50    --   13.60 -99.00  90.00   83
 10  ω    -64.00  46.00   1.00   11.50    --   13.60 -57.00  90.00  110
 11  ω    -75.00   2.00   1.00   11.50    --  -14.38 127.00 -46.00   77
 12  ω    -92.00  18.00   1.00   11.50    --  -14.38 -57.00  60.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0044934683
_diffrn_orient_matrix_UB_12      0.0576097446
_diffrn_orient_matrix_UB_13      -0.0024260800
_diffrn_orient_matrix_UB_21      0.0516032173
_diffrn_orient_matrix_UB_22      0.0051039490
_diffrn_orient_matrix_UB_23      0.0039993308
_diffrn_orient_matrix_UB_31      0.0030094865
_diffrn_orient_matrix_UB_32      -0.0016497112
_diffrn_orient_matrix_UB_33      -0.0725793633
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1409
_reflns_number_total             1767
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0059(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.054
_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)+(0.0476P)²+0.4141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) O4A(0.25) O4B(0.25) C1(0.5) H1A(0.5)
 H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C4(0.5)
 H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5)
 C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5)
 H9C(0.5) C10(0.5) H10A(0.5) H10B(0.5) C11(0.5) H11A(0.5) H11B(0.5) C12(0.5)
 H12A(0.5) H12B(0.5) H12C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B),
 C10(H10A,H10B), C11(H11A,H11B)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cl1 Cl 0.30679(4) 0.57207(5) 0.250000 0.0625(2) Uani 1 2 d S T P . .
O1 O 0.3795(2) 0.4922(2) 0.2192(8) 0.103(2) Uani 0.5 1 d . . P A .
O2 O 0.2373(5) 0.5504(8) 0.3572(8) 0.107(2) Uani 0.5 1 d . . P A 1
O3 O 0.2588(8) 0.5733(11) 0.1306(9) 0.188(5) Uani 0.5 1 d . . P A 2
O4A O 0.349(2) 0.678(2) 0.264(11) 0.098(16) Uani 0.25 1 d . . P A -1
O4B O 0.350(2) 0.665(2) 0.321(2) 0.102(6) Uani 0.25 1 d . . P A -2
N1 N 0.19410(11) 0.95066(13) 0.250000 0.0445(4) Uani 1 2 d S T P . .
C1 C 0.1283(3) 0.9207(3) 0.1329(3) 0.0518(7) Uani 0.5 1 d . . P B 1
H1A H 0.143177 0.968374 0.056272 0.062 Uiso 0.5 1 calc R U P B 1
H1B H 0.061231 0.935019 0.159983 0.062 Uiso 0.5 1 calc R U P B 1
C2 C 0.1351(3) 0.8040(3) 0.0841(4) 0.0702(9) Uani 0.5 1 d . . P B 1
H2A H 0.200538 0.791617 0.048953 0.084 Uiso 0.5 1 calc R U P B 1
H2B H 0.126142 0.756233 0.162383 0.084 Uiso 0.5 1 calc R U P B 1
C3 C 0.0627(9) 0.7720(13) -0.0247(13) 0.080(4) Uani 0.5 1 d . . P B 1
H3A H -0.002491 0.777644 0.011288 0.120 Uiso 0.5 1 calc R U P B 1
H3B H 0.074898 0.698228 -0.052851 0.120 Uiso 0.5 1 calc R U P B 1
H3C H 0.069449 0.819821 -0.102087 0.120 Uiso 0.5 1 calc R U P B 1
C4 C 0.1779(2) 0.8735(3) 0.3746(3) 0.0514(7) Uani 0.5 1 d . . P B 2
H4A H 0.205290 0.802656 0.352550 0.062 Uiso 0.5 1 calc R U P B 2
H4B H 0.214126 0.902198 0.452069 0.062 Uiso 0.5 1 calc R U P B 2
C5 C 0.0720(3) 0.8577(3) 0.4180(4) 0.0698(9) Uani 0.5 1 d . . P B 2
H5A H 0.044987 0.927388 0.446098 0.084 Uiso 0.5 1 calc R U P B 2
H5B H 0.034326 0.831899 0.340177 0.084 Uiso 0.5 1 calc R U P B 2
C6 C 0.0624(11) 0.7807(13) 0.5293(15) 0.105(5) Uani 0.5 1 d . . P B 2
H6A H 0.078937 0.708961 0.497464 0.157 Uiso 0.5 1 calc R U P B 2
H6B H -0.003827 0.781028 0.562133 0.157 Uiso 0.5 1 calc R U P B 2
H6C H 0.105767 0.801064 0.602412 0.157 Uiso 0.5 1 calc R U P B 2
C7 C 0.1696(2) 1.0670(2) 0.2991(3) 0.0530(7) Uani 0.5 1 d . . P B -1
H7A H 0.099743 1.071508 0.315531 0.064 Uiso 0.5 1 calc R U P B -1
H7B H 0.202402 1.079542 0.385847 0.064 Uiso 0.5 1 calc R U P B -1
C8 C 0.1980(3) 1.1564(3) 0.2016(4) 0.0734(11) Uani 0.5 1 d . . P B -1
H8A H 0.166762 1.144024 0.113766 0.088 Uiso 0.5 1 calc R U P B -1
H8B H 0.268305 1.154952 0.187633 0.088 Uiso 0.5 1 calc R U P B -1
C9 C 0.1683(3) 1.2674(2) 0.256(5) 0.083(2) Uani 0.5 1 d . . P B -1
H9A H 0.191716 1.275756 0.348082 0.124 Uiso 0.5 1 calc R U P B -1
H9B H 0.098250 1.273484 0.254969 0.124 Uiso 0.5 1 calc R U P B -1
H9C H 0.196059 1.323381 0.199103 0.124 Uiso 0.5 1 calc R U P B -1
C10 C 0.30074(19) 0.9412(2) 0.2081(3) 0.0541(8) Uani 0.5 1 d . . P B -1
H10A H 0.312818 0.866146 0.181458 0.065 Uiso 0.5 1 calc R U P B -1
H10B H 0.310541 0.986022 0.127346 0.065 Uiso 0.5 1 calc R U P B -1
C11 C 0.3770(2) 0.9729(3) 0.3127(4) 0.0848(12) Uani 0.5 1 d . . P B -1
H11A H 0.364368 1.047038 0.342684 0.102 Uiso 0.5 1 calc R U P B -1
H11B H 0.370592 0.925617 0.391889 0.102 Uiso 0.5 1 calc R U P B -1
C12 C 0.4775(2) 0.9663(4) 0.262(5) 0.105(4) Uani 0.5 1 d . . P B -1
H12A H 0.489502 0.894451 0.226575 0.158 Uiso 0.5 1 calc R U P B -1
H12B H 0.522173 0.981030 0.335617 0.158 Uiso 0.5 1 calc R U P B -1
H12C H 0.486809 1.019037 0.190433 0.158 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 O1 1.427(3) . ?
Cl1 O1 1.427(3) 6_556 ?
Cl1 O2 1.438(6) 6_556 ?
Cl1 O2 1.438(6) . ?
Cl1 O3 1.337(8) . ?
Cl1 O3 1.337(8) 6_556 ?
Cl1 O4A 1.43(4) . ?
Cl1 O4B 1.46(3) . ?
O1 O1 0.601(15) 6_556 ?
N1 C1 1.500(3) 6_556 ?
N1 C1 1.500(3) . ?
N1 C4 1.556(3) 6_556 ?
N1 C4 1.556(3) . ?
N1 C7 1.541(3) . ?
N1 C10 1.518(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.511(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.503(13) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.520(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.445(13) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.502(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.516(18) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.510(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.462(16) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
O1 Cl1 O1 24.3(6) . 6_556 ?
O1 Cl1 O2 119.1(5) 6_556 6_556 ?
O1 Cl1 O2 100.4(5) 6_556 . ?
O1 Cl1 O2 100.4(5) . 6_556 ?
O1 Cl1 O2 119.1(5) . . ?
O1 Cl1 O4A 108.7(17) 6_556 . ?
O1 Cl1 O4A 111.1(8) . . ?
O1 Cl1 O4B 110.5(9) . . ?
O1 Cl1 O4B 98.5(7) 6_556 . ?
O2 Cl1 O2 93.4(6) 6_556 . ?
O3 Cl1 O1 99.6(6) . . ?
O3 Cl1 O1 122.2(6) 6_556 . ?
O3 Cl1 O3 121.2(10) 6_556 . ?
O3 Cl1 O4B 77.0(12) 6_556 . ?
O3 Cl1 O4B 127.4(9) . . ?
O4A Cl1 O2 111(3) . . ?
O4A Cl1 O2 120(4) . 6_556 ?
O1 O1 Cl1 77.8(3) 6_556 . ?
C1 N1 C1 99.3(3) 6_556 . ?
C1 N1 C4 111.18(18) 6_556 6_556 ?
C1 N1 C4 33.95(14) . 6_556 ?
C1 N1 C7 81.92(18) 6_556 . ?
C1 N1 C7 109.5(2) . . ?
C1 N1 C10 110.58(18) . . ?
C1 N1 C10 139.6(2) 6_556 . ?
C4 N1 C4 102.7(3) . 6_556 ?
C7 N1 C4 140.73(19) . 6_556 ?
C10 N1 C4 83.11(18) . 6_556 ?
C10 N1 C7 111.27(19) . . ?
N1 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
N1 C1 C2 115.8(3) . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 C1 115.4(6) . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 108.4 . . ?
N1 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 N1 115.5(3) . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 112.3(7) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
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 . . ?
N1 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 N1 115.0(2) . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.4(16) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 107.9 . . ?
N1 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C11 C10 N1 117.5(2) . . ?
C11 C10 H10A 107.9 . . ?
C11 C10 H10B 107.9 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.9(16) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1B O1 0.97 2.70 3.662(5) 170.7 8_575 yes
C3 H3C O1 0.96 2.50 3.392(17) 154.4 4 yes
C6 H6C O1 0.96 2.61 3.283(18) 127.2 7_666 yes
C10 H10A O4A 0.97 2.49 3.338(14) 145.5 . yes

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
O2 Cl1 O1 O1 -142.8(3) 6_556 . . 6_556 ?
O2 Cl1 O1 O1 -42.9(4) . . . 6_556 ?
O3 Cl1 O1 O1 -23.4(6) 6_556 . . 6_556 ?
O3 Cl1 O1 O1 -160.1(5) . . . 6_556 ?
O4A Cl1 O1 O1 89(5) . . . 6_556 ?
O4B Cl1 O1 O1 63.8(10) . . . 6_556 ?
N1 C1 C2 C3 174.8(6) . . . . ?
N1 C4 C5 C6 176.9(8) . . . . ?
N1 C7 C8 C9 178.1(10) . . . . ?
N1 C10 C11 C12 -177.3(7) . . . . ?
C1 N1 C1 C2 -88.4(4) 6_556 . . . ?
C1 N1 C7 C8 -167.2(3) 6_556 . . . ?
C1 N1 C7 C8 -70.2(3) . . . . ?
C1 N1 C10 C11 177.6(3) . . . . ?
C1 N1 C10 C11 -47.3(4) 6_556 . . . ?
C4 N1 C4 C5 -84.1(4) 6_556 . . . ?
C7 N1 C1 C2 -173.0(3) . . . . ?
C7 N1 C10 C11 55.7(3) . . . . ?
C10 N1 C1 C2 64.0(3) . . . . ?
C10 N1 C7 C8 52.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.159
_oxdiff_exptl_absorpt_empirical_full_min 0.746

# start Validation Reply Form
_vrf_PLAT242_tepraclo4_rt        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Cl1 Check 
RESPONSE: The perchlorate ion is disordered in the structure.
;
_vrf_PLAT260_tepraclo4_rt        
;
PROBLEM: Large Average Ueq of Residue Including       Cl1      0.110 Check 
RESPONSE: The perchlorate ion is disordered in the structure.
;
# end Validation Reply Form
