Self-assembled orthoester cryptands: orthoester scope, post-functionalization, kinetic locking and tunable degradation kinetics.
Löw, Henrik; Mena-Osteritz, Elena; von Delius, Max; Chemical science 9 (2018) 4785–4793; doi:10.1039/c8sc01750f

data_1549319
_publ_section_title
;
 Self-assembled orthoester cryptands: orthoester scope,
 post-functionalization, kinetic locking and tunable degradation kinetics.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              4785
_journal_page_last               4793
_journal_paper_doi               10.1039/c8sc01750f
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety
'C16 H28 Cl2 Na O9, C32 H12 B F24, C H0.87 Cl3, 1(C H Cl3)'
_chemical_formula_sum            'C50 H41.87 B Cl8 F24 Na O9'
_chemical_formula_weight         1560.19
_chemical_name_systematic
'(1,9-bis(chloromethyl)-2,5,8,10,13,16,17,20,23-nonaoxabicyclo[7.7.7]tricosane)-sodium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-04-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-04-06 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.246(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0127(4)
_cell_length_b                   19.6275(7)
_cell_length_c                   25.4722(8)
_cell_measurement_reflns_used    12839
_cell_measurement_temperature    150.00(14)
_cell_measurement_theta_max      28.0430
_cell_measurement_theta_min      3.1790
_cell_volume                     6467.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details
;
  1 omega  -19.00   15.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4167  -99.0000    0.0000 34

  2 omega  -18.00   25.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4167  -99.0000 -180.0000 43

  3 omega   -3.00   27.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       11.1355   38.0000 -180.0000 30

  4 omega  -53.00   21.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       11.1355  -38.0000   30.0000 74

  5 omega   40.00   86.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       11.1355 -178.0000  -30.0000 46

  6 omega   12.00   37.00   1.0000  112.0000
omega____ theta____ kappa____ phi______ frames
    -       11.1355  -99.0000  -30.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_orient_matrix_UB_11      -0.0442283000
_diffrn_orient_matrix_UB_12      0.0125617000
_diffrn_orient_matrix_UB_13      -0.0157579000
_diffrn_orient_matrix_UB_21      -0.0140122000
_diffrn_orient_matrix_UB_22      -0.0337998000
_diffrn_orient_matrix_UB_23      -0.0076181000
_diffrn_orient_matrix_UB_31      -0.0291949000
_diffrn_orient_matrix_UB_32      -0.0027824000
_diffrn_orient_matrix_UB_33      0.0218519000
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            44739
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.527
_diffrn_reflns_theta_min         2.925
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             3128
_exptl_crystal_preparation       'Chloroform solution'
_exptl_crystal_recrystallization_method
'Solvent layering of hexane over the chloroform solution'
_exptl_crystal_size_max          0.2195
_exptl_crystal_size_mid          0.1546
_exptl_crystal_size_min          0.1189
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1209
_refine_ls_number_reflns         15699
_refine_ls_number_restraints     1310
_refine_ls_restrained_S_all      1.701
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0629
_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/[\s^2^(Fo^2^)+(0.0647P)^2^+6.5755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10660
_reflns_number_total             15699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01750f2.cif
_cod_data_source_block           hlo17114
_cod_depositor_comments
'Adding full bibliography for 1549313--1549320.cif.'
_cod_original_cell_volume        6467.1(4)
_cod_database_code               1549319
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C48 H40 B Cl2 F24 Na O9'
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C60-C89 \\sim C88-C52
 with sigma of 0.02
 F36A-F87A \\sim F36A-F76A
 with sigma of 0.04
 C52-F36A \\sim C52-F87A \\sim C52-F76A \\sim C52-C35
 with sigma of 0.02
 C89-F90 \\sim C89-F77 \\sim C89-C53
 with sigma of 0.02
 F71-F81 \\sim F71-F83 \\sim F81-F83 \\sim F71A-F83A \\sim F71A-F81A \\sim
F83A-F81A
 with sigma of 0.04
 C60-C38 \\sim C60-F71 \\sim C60-F81 \\sim C60-F83 \\sim C60-F71A \\sim
C60-F83A \\sim C60-F81A
 with sigma of 0.02
 F43A-F82A \\sim F82A-F80A \\sim F43-F80 \\sim F82-F80
 with sigma of 0.04
 C65-F43A \\sim C65-F82A \\sim C65-F43 \\sim C65-F82 \\sim C65-F80 \\sim
C65-F80A \\sim C65-C33
 with sigma of 0.02
 F31A-F9A \\sim F31A-F39A \\sim F9-F31
 with sigma of 0.04
 C49-F31A \\sim C49-F9A \\sim C49-F39 \\sim C49-F9 \\sim C49-F31 \\sim C49-F39A
\\sim C49-C42
 with sigma of 0.02
 F23A-F18A \\sim F18A-F15A \\sim F23-F18 \\sim F15-F18
 with sigma of 0.04
 C41-F23A \\sim C41-F18A \\sim C41-F23 \\sim C41-F15 \\sim C41-F18 \\sim
C41-F15A \\sim C41-C50
 with sigma of 0.02
 F16A-F47A \\sim F16A-F72A \\sim F47A-F72A
 with sigma of 0.04
 C46-F16A \\sim C46-F47A \\sim C46-F72 \\sim C46-F16 \\sim C46-F47 \\sim
C46-F72A \\sim C46-C40
 with sigma of 0.02
 F36A-F76A \\sim F36A-F87A \\sim F76A-F87A
 with sigma of 0.04
 C52-C35 \\sim C52-F36A \\sim C52-F76A \\sim C52-F87A
 with sigma of 0.02
 F7A-F1AA \\sim F7A-F0AA
 with sigma of 0.04
 C88-F2 \\sim C88-F7A \\sim C88-F1 \\sim C88-F1AA \\sim C88-F7 \\sim C88-C69
\\sim C88-F0AA
 with sigma of 0.02
 F11-F90 \\sim F90-F77 \\sim F90A-F11A
 with sigma of 0.04
 C89-F11 \\sim C89-F90 \\sim C89-F77 \\sim C89-F90A \\sim C89-C53 \\sim
C89-F11A \\sim C89-F77A
 with sigma of 0.02
 F81A-F71 \\sim F71A-F83 \\sim F83A-F81
 with sigma of 0.02
 C88-C52 \\sim C49-C41 \\sim C89-C65 \\sim C60-C46
 with sigma of 0.02
 C2-Cl7B \\sim C2-Cl3 \\sim C2-Cl8A
 with sigma of 0.02
 Cl6A-Cl7A \\sim Cl6A-Cl1 \\sim Cl7A-Cl1
 with sigma of 0.04
 C5-Cl6A \\sim C5-Cl7A \\sim C5-Cl1
 with sigma of 0.02
 F87B-F76B \\sim F87B-F36B \\sim F87A-F36A \\sim F87A-F76A \\sim F76B-F36B
\\sim F36A-F76A
 with sigma of 0.04
 C52-F87B \\sim C52-F87A \\sim C52-F76B \\sim C52-F36A \\sim C52-F76A \\sim
C52-F36B \\sim C52-C35
 with sigma of 0.02
 Cl2A-Cl1A \\sim Cl2A-Cl5A \\sim Cl1A-Cl5A \\sim Cl3A-Cl2B \\sim Cl3A-Cl1B
\\sim Cl2B-Cl1B
 with sigma of 0.04
 C1-Cl2A \\sim C1-Cl1A \\sim C1-Cl5A \\sim C1-Cl3A \\sim C1-Cl2B \\sim C1-Cl1B
 with sigma of 0.02
 Cl3A-Cl2B \\sim Cl3A-Cl1B \\sim Cl3A-H1B \\sim Cl2B-Cl1B \\sim Cl2B-H1B \\sim
Cl1B-H1B
 with sigma of 0.04
 C1-Cl3A \\sim C1-Cl2B \\sim C1-Cl1B \\sim C1-H1B
 with sigma of 0.02
3. Rigid bond restraints
 Cl0A, Cl4A, Cl2A, Cl1A, Cl5A, Cl3A, Cl2B, Cl1B, Cl6A, Cl7A, Cl1, Cl7B, Cl3,
 Cl8A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F9, F15, F16, F18, F23, F31, F39, F43, F47, F71, F72, F77, F80, F81, F82, F83,
  F90, F36A, F76A, F87A, F71A, F83A, F81A, F82A, F80A, F43A, F39A, F9A, F31A,
 F23A, F18A, F15A, F16A, F47A, F72A, F1, F7, F2, F0AA, F7A, F1AA, F11, F11A,
 F77A, F90A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, Cl6A, C5, Cl7A, Cl1, H5, Cl3, Cl8A, Cl9A, C6, Cl27, Cl7B, C2, H2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl0A \\sim Cl4A \\sim Cl2A \\sim Cl1A \\sim Cl5A \\sim Cl3A \\sim Cl2B \\sim
Cl1B \\sim Cl6A \\sim Cl7A \\sim Cl1 \\sim Cl7B \\sim Cl3 \\sim Cl8A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
F9 \\sim F15 \\sim F16 \\sim F18 \\sim F23 \\sim F31 \\sim F39 \\sim F43 \\sim
F47 \\sim F71 \\sim F72 \\sim F77 \\sim F80 \\sim F81 \\sim F82 \\sim F83 \\sim
F90 \\sim F36A \\sim F76A \\sim F87A \\sim F71A \\sim F83A \\sim F81A \\sim
F82A \\sim F80A \\sim F43A \\sim F39A \\sim F9A \\sim F31A \\sim F23A \\sim
F18A \\sim F15A \\sim F16A \\sim F47A \\sim F72A \\sim F1 \\sim F7 \\sim F2
\\sim F0AA \\sim F7A \\sim F1AA \\sim F11 \\sim F11A \\sim F77A \\sim F90A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Cl2 \\sim Cl6A \\sim C5 \\sim Cl7A \\sim Cl1 \\sim H5 \\sim Cl3 \\sim Cl8A
\\sim Cl9A \\sim C6 \\sim Cl27 \\sim Cl7B \\sim C2 \\sim H2: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 F71, F77, F81, F83, F90, C89, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F36A, F76A, F87A, F71A, F83A, F81A, C89, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F71, F77, F81, F83, F90, C88, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F36A, F76A, F87A, F71A, F83A, F81A, C88, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F71, F77, F81, F83, F90, C52, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F36A, F76A, F87A, F71A, F83A, F81A, C52, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F71, F77, F81, F83, F90, C60, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F36A, F76A, F87A, F71A, F83A, F81A, C60, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F43, F71, F77, F80, F81, F82, F83, F90, C65, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F36A, F76A, F87A, F71A, F83A, F81A, F82A, F80A, F43A, C65, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F43, F71, F77, F80, F81, F82, F83, F90, C88, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F36A, F76A, F87A, F71A, F83A, F81A, F82A, F80A, F43A, C88, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C88, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, F39, F9, F31, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F9A, F39A, F31A, C49, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F9, F31, F39, F43, F71, F77, F80, F81, F82, F83, F90, C50, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F36A, F76A, F87A, F71A, F83A, F81A, F82A, F80A, F43A, F39A, F9A, F31A, C50, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F9, F15, F16, F18, F23, F31, F39, F43, F47, F71, F72, F77, F80, F81, F82, F83,
  F90, C46, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F36A, F76A, F87A, F71A, F83A, F81A, F82A, F80A, F43A, F39A, F9A, F31A, F23A,
 F18A, F15A, F47A, F72A, F16A, C46, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F9, F15, F16, F18, F23, F31, F39, F43, F47, F71, F72, F77, F80, F81, F82, F83,
  F90, F1, F7, F2, C88, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F36A, F76A, F87A, F71A, F83A, F81A, F82A, F80A, F43A, F39A, F9A, F31A, F23A,
 F18A, F15A, F16A, F47A, F72A, F0AA, F7A, F1AA, C88, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F9, F15, F16, F18, F23, F31, F39, F43, F47, F71, F72, F77, F80, F81, F82, F83,
  F90, F1, F7, F2, F11, C89, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F36A, F76A, F87A, F71A, F83A, F81A, F82A, F80A, F43A, F39A, F9A, F31A, F23A,
 F18A, F15A, F16A, F47A, F72A, F0AA, F7A, F1AA, F11A, F77A, F90A, C89, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, Cl1, Cl7A, Cl6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, Cl7B, Cl3, Cl8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35, C52, F87A, F36A, F76A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35, C52, F36B, F76B, F87B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, Cl5A, Cl1A, Cl2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, Cl1B, Cl3A, Cl2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F71A)=Sof(F83A)=Sof(F81A)=1-FVAR(1)
 Sof(F71)=Sof(F81)=Sof(F83)=FVAR(1)
 Sof(F82A)=Sof(F80A)=Sof(F43A)=1-FVAR(2)
 Sof(F43)=Sof(F80)=Sof(F82)=FVAR(2)
 Sof(F39A)=Sof(F9A)=Sof(F31A)=1-FVAR(3)
 Sof(F9)=Sof(F31)=Sof(F39)=FVAR(3)
 Sof(F23A)=Sof(F18A)=Sof(F15A)=1-FVAR(4)
 Sof(F15)=Sof(F18)=Sof(F23)=FVAR(4)
 Sof(F16A)=Sof(F47A)=Sof(F72A)=1-FVAR(5)
 Sof(F16)=Sof(F47)=Sof(F72)=FVAR(5)
 Sof(F0AA)=Sof(F7A)=Sof(F1AA)=1-FVAR(6)
 Sof(F1)=Sof(F7)=Sof(F2)=FVAR(6)
 Sof(F11A)=Sof(F77A)=Sof(F90A)=1-FVAR(7)
 Sof(F77)=Sof(F90)=Sof(F11)=FVAR(7)
 Sof(Cl2B)=Sof(Cl1B)=1-FVAR(8)
 Sof(Cl2A)=Sof(Cl1A)=Sof(Cl5A)=Sof(H1A)=FVAR(8)
 Sof(F87B)=Sof(F36B)=Sof(F76B)=1-FVAR(9)
 Sof(F36A)=Sof(F76A)=Sof(F87A)=FVAR(9)
 Fixed Sof: Cl6A(0.33333) Cl7A(0.33333) Cl1(0.33333) Cl7B(0.33333)
 Cl3(0.33333) Cl8A(0.33333) C2(0.33333) H2(0.33333) C5(0.33333) H5(0.33333)
 Cl9A(0.33333) Cl2(0.33333) C6(0.33333) H6(0.33333) Cl27(0.33333)
7.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C1(H1A), C1(H1B)
7.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C57(H57A,H57B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,
 H64B), C73(H73A,H73B), C75(H75A,H75B), C78(H78A,H78B), C79(H79A,H79B),
 C85(H85A,H85B)
7.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C1AA(H1AA), C29(H29), C30(H30), C32(H32), C44(H44)
;
_ins_header
;
TITL HLO17114 in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 0.71073  13.012665  19.627501  25.472210  90.0000  96.2456  90.0000
ZERR    4.00   0.000393   0.000675   0.000765   0.0000   0.0029   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H B O F Na Cl
UNIT 192.00 160.00 4.00 36.00 96.00 4.00 8.00
TREF
HKLF 4
END
;
_olex2_date_sample_data_collection 2017-12-18
_olex2_exptl_crystal_mounting_method Glowing
_olex2_submission_special_instructions 'No special instructions were received'