Tetrahomo corona[4]arene-based spirophanes: synthesis, structure, and properties.
Guo, Shen-Yi; Zhang, Zhuo-Ang; Tong, Shuo; Guo, Qing-Hui; Hua, Ruimao; Wang, Mei-Xiang; Chemical science 14 (2023) 8393–8400; doi:10.1039/d3sc02417b

data_1569501
_publ_section_title
;
 Tetrahomo corona[4]arene-based spirophanes: synthesis, structure, and
 properties.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              8393
_journal_page_last               8400
_journal_paper_doi               10.1039/d3sc02417b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C6 H4 S4, C42 H30 F4 N8 O6 S2, 0.5(C2 H4 Cl2)'
_chemical_formula_sum            'C49 H36 Cl F4 N8 O6 S6'
_chemical_formula_weight         1136.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.741(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6362(5)
_cell_length_b                   18.0095(11)
_cell_length_c                   26.978(2)
_cell_measurement_reflns_used    24233
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.4620
_cell_measurement_theta_min      2.9190
_cell_volume                     5150.0(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -120.00 -57.50   0.50    1.55    --  -48.14-149.00  88.00  125
  2  \w   -120.00 -75.00   0.50    1.55    --  -48.14-124.00-107.00   90
  3  \w   -108.00 -25.00   0.50    1.55    --  -48.14 149.00 135.00  166
  4  \w    -94.00 -12.50   0.50    1.55    --  -48.14 124.00 -28.00  163
  5  \w     32.00 108.00   0.50    1.55    --   48.14-149.00  88.00  152
  6  \w     18.00  94.00   0.50    1.55    --   48.14-124.00-107.00  152
  7  \w     63.00 120.00   0.50    1.55    --   48.14 149.00 135.00  114
  8  \w   -166.00 -57.50   0.50    6.21    -- -104.00-149.00  88.00  217
  9  \w   -128.00 -32.00   0.50    6.21    -- -104.00 149.00 135.00  192
 10  \w   -175.00 -75.00   0.50    6.21    -- -104.00-124.00-107.00  200
 11  \w   -111.00 -32.00   0.50    6.21    -- -104.00 124.00 -28.00  158
 12  \w     35.00 111.00   0.50    6.21    --  106.93-124.00-107.00  152
 13  \w     63.00 167.00   0.50    6.21    --  106.93 149.00 135.00  208
 14  \w     80.00 178.00   0.50    6.21    --  106.93 124.00 -28.00  196
 15  \w     38.00 102.00   0.50    6.21    --  106.93-149.00  88.00  128
 16  \w   -103.00 -78.00   0.50    1.55    --  -48.14-125.00  30.00   50
 17  \w   -114.00 -74.00   0.50    1.55    --  -48.14-125.00 -60.00   80
 18  \w   -118.00 -31.00   0.50    1.55    --  -48.14 -66.00  31.39  174
 19  \w   -118.00 -74.00   0.50    1.55    --  -48.14-125.00 120.00   88
 20  \w    -19.00  26.00   0.50    1.55    --  -48.14  19.00 -30.00   90
 21  \w    -13.00  14.00   0.50    1.55    --  -48.14  19.00 -60.00   54
 22  \w    -25.00  25.00   0.50    1.55    --   48.14 -19.00  60.00  100
 23  \w    -25.00  26.00   0.50    1.55    --   48.14 -19.00-150.00  102
 24  \w    -61.00 -33.00   0.50    6.21    -- -104.00  57.00-180.00   56
 25  \w    -93.00 -38.00   0.50    6.21    -- -104.00  77.00 -30.00  110
 26  \w   -167.00 -92.00   0.50    6.21    -- -104.00 -50.00 -27.23  150
 27  \w   -175.00 -94.00   0.50    6.21    -- -104.00 -46.00 -99.14  162
 28  \w   -108.00 -34.00   0.50    6.21    -- -104.00 112.00-124.63  148
 29  \w   -175.00-104.00   0.50    6.21    -- -104.00 -57.00  69.77  142
 30  \w    -63.00 -32.00   0.50    6.21    -- -104.00  57.00-150.00   62
 31  \w    -74.00 -48.00   0.50    6.21    -- -104.00 125.00 -60.00   52
 32  \w   -108.00 -33.00   0.50    6.21    -- -104.00 109.00-153.85  150
 33  \w   -109.00 -81.00   0.50    6.21    -- -104.00 125.00 -60.00   56
 34  \w   -175.00 -91.00   0.50    6.21    -- -104.00 -56.00 167.60  168
 35  \w    -60.00 -32.00   0.50    6.21    -- -104.00  57.00 150.00   56
 36  \w   -138.00 -89.00   0.50    6.21    -- -104.00 -68.00 113.11   98
 37  \w     85.00 142.00   0.50    6.21    --  106.93  77.00 -60.00  114
 38  \w    100.00 131.00   0.50    6.21    --  106.93  19.00 150.00   62
 39  \w     35.00  68.00   0.50    6.21    --  106.93 -57.00 -60.00   66
 40  \w     74.00 111.00   0.50    6.21    --  106.93-125.00 -30.00   74
 41  \w     36.00 106.00   0.50    6.21    --  106.93 -99.00  30.00  140
 42  \w    142.00 176.00   0.50    6.21    --  106.93 125.00 -90.00   68
 43  \w     96.00 122.00   0.50    6.21    --  106.93 125.00 -90.00   52
 44  \w     35.00  64.00   0.50    6.21    --  106.93 -57.00  30.00   58
 45  \w     37.00  99.50   0.50    6.21    --  106.93 -99.00  90.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0085794000
_diffrn_orient_matrix_UB_12      0.0323885000
_diffrn_orient_matrix_UB_13      0.0525244000
_diffrn_orient_matrix_UB_21      -0.0162865000
_diffrn_orient_matrix_UB_22      -0.0789541000
_diffrn_orient_matrix_UB_23      0.0205888000
_diffrn_orient_matrix_UB_31      0.1440166000
_diffrn_orient_matrix_UB_32      -0.0069980000
_diffrn_orient_matrix_UB_33      0.0102375000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20346
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         89.718
_diffrn_reflns_theta_min         4.104
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details
;
 Flack x determined using 5129 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.069(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         20346
_refine_ls_number_restraints     893
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.1335
_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^)+(0.0200P)^2^+70.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2780
_refine_ls_wR_factor_ref         0.2956
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.942
_reflns_Friedel_fraction_max     0.812
_reflns_number_gt                15463
_reflns_number_total             20346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02417b2.cif
_cod_data_source_block           23b-ttf-dce-hep_auto
_cod_depositor_comments
'Adding full bibliography for 1569486--1569506.cif.'
_cod_original_cell_volume        5150.1(6)
_cod_database_code               1569501
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N S F Cl'
_shelx_estimated_absorpt_t_max   0.843
_shelx_estimated_absorpt_t_min   0.225
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.872(3)
 0.128(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 O3-C03T
 1.35 with sigma of 0.01
 O03K-C03T
 1.35 with sigma of 0.01
 C046-C033
 1.5 with sigma of 0.01
 C5-C046
 1.5 with sigma of 0.01
 C03Z-C02B
 1.5 with sigma of 0.01
 O3-C5
 1.45 with sigma of 0.01
 C03X-C038
 1.5 with sigma of 0.01
 O03K-C033
 1.45 with sigma of 0.01
 O00S-C03Z
 1.45 with sigma of 0.01
 Cl2-C53
 1.75 with sigma of 0.02
 Cl1-C048
 1.75 with sigma of 0.02
 C048-C040
 1.5 with sigma of 0.02
 C53-C38
 1.5 with sigma of 0.02
 Cl11-C38
 1.75 with sigma of 0.02
 C03P-C03J
 1.5 with sigma of 0.01
 O02N-C03P
 1.45 with sigma of 0.01
 O02N-C03M
 1.35 with sigma of 0.02
4. Rigid bond restraints
 C03L, C03Q, C045, C046, C03R, C03C, C022, O00O, C01T, C5, C033, O3, O03K
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03I, C03E, C038, C02B, C044, C042, C03Z, O00S, C03X, O016
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C03J, C03W, C02Y, C026, C01X, C01I, C03P, O02N, C019, O00N
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C02X, C01R, C01F, C02G, C02R, C029
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01H, N00L, C00Z, N00K, N00J, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N00W, C01D, N00Y, N01B, C027, N00Q
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, C53, C38, Cl11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C048, Cl1, C040, Cl00
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C03I \\sim C03E \\sim C038 \\sim C02B \\sim C044 \\sim C042 \\sim C03Z \\sim
O00S \\sim C03X \\sim O016: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C044) \\sim Ueq, Uanis(C042) \\sim Ueq, Uanis(C03I) \\sim Ueq,
Uanis(C03E) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C02B) \\sim Ueq,
Uanis(C03Z) \\sim Ueq, Uanis(C03X) \\sim Ueq, Uanis(O016) \\sim Ueq,
Uanis(O00S) \\sim Ueq, Uanis(C03F) \\sim Ueq, Uanis(C03H) \\sim Ueq,
Uanis(C03V) \\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C03N) \\sim Ueq,
Uanis(C02F) \\sim Ueq, Uanis(F00M) \\sim Ueq, Uanis(F01E) \\sim Ueq,
Uanis(F01J) \\sim Ueq, Uanis(F010) \\sim Ueq, Uanis(O00O) \\sim Ueq,
Uanis(C022) \\sim Ueq, Uanis(C03R) \\sim Ueq, Uanis(C03C) \\sim Ueq,
Uanis(C03L) \\sim Ueq, Uanis(C03Q) \\sim Ueq, Uanis(C045) \\sim Ueq,
Uanis(C046) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(O03K) \\sim Ueq, Uanis(O3)
\\sim Ueq, Uanis(C033) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C01O) \\sim Ueq, Uanis(N01A) \\sim Ueq, Uanis(N014) \\sim Ueq,
Uanis(N01S) \\sim Ueq, Uanis(N018) \\sim Ueq, Uanis(N017) \\sim Ueq,
Uanis(N013) \\sim Ueq, Uanis(N01L) \\sim Ueq, Uanis(C037) \\sim Ueq,
Uanis(N01G) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01I) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C026) \\sim Ueq,
Uanis(C02Y) \\sim Ueq, Uanis(C03W) \\sim Ueq, Uanis(C03J) \\sim Ueq,
Uanis(O02N) \\sim Ueq, Uanis(C03P) \\sim Ueq, Uanis(C019) \\sim Ueq,
Uanis(O00N) \\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C02X) \\sim Ueq,
Uanis(C029) \\sim Ueq, Uanis(C02R) \\sim Ueq, Uanis(C02G) \\sim Ueq,
Uanis(C01F) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C015) \\sim Ueq,
Uanis(C01P) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C023) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(O00G) \\sim Ueq, Uanis(O00E) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C01D) \\sim Ueq, Uanis(C01H) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C00Z) \\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(C01H) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(Cl1) \\sim Ueq, Uanis(C040) \\sim Ueq, Uanis(Cl00) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(Cl11) \\sim Ueq, Uanis(Cl2) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C048) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C03G) \\sim Ueq, Uanis(C03U) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O00E) \\sim Ueq, Uanis(N00J) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N00L)
\\sim Ueq, Uanis(N00K) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N00W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C028) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C03B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C036) \\sim Ueq, Uanis(C043) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O00G) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01Z) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N017) \\sim Ueq, Uanis(N013) \\sim Ueq, Uanis(N01L) \\sim Ueq,
Uanis(C037) \\sim Ueq, Uanis(N01G) \\sim Ueq, Uanis(O00R) \\sim Ueq,
Uanis(O00T) \\sim Ueq, Uanis(N01A) \\sim Ueq, Uanis(N014) \\sim Ueq,
Uanis(C02V) \\sim Ueq, Uanis(N01S) \\sim Ueq, Uanis(N018) \\sim Ueq,
Uanis(C01O) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N00K) \\sim Ueq, Uanis(N00L) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N00J)
\\sim Ueq, Uanis(O00E) \\sim Ueq, Uanis(O00G) \\sim Ueq, Uanis(N00Q) \\sim Ueq,
Uanis(N00W) \\sim Ueq, Uanis(N00Y) \\sim Ueq, Uanis(N01B) \\sim Ueq,
Uanis(C027) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C02W) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C02A) \\sim Ueq,
Uanis(C02L) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C02K) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C02D) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C01V) \\sim Ueq,
Uanis(C03D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01M) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C015) \\sim Ueq,
Uanis(O00N) \\sim Ueq, Uanis(C023) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C028) \\sim Ueq, Uanis(C01T) \\sim Ueq, Uanis(C030) \\sim Ueq,
Uanis(C025) \\sim Ueq, Uanis(C01W) \\sim Ueq, Uanis(C031) \\sim Ueq,
Uanis(C01Q) \\sim Ueq, Uanis(C039) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(S002) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6. Others
 Fixed Sof: Cl00(0.5) Cl1(0.5) C033(0.7) H03A(0.7) H03B(0.7) O03K(0.7)
 C040(0.5) H04C(0.5) H04D(0.5) C048(0.5) H04E(0.5) H04F(0.5) Cl2(0.5) C38(0.5)
 H38A(0.5) H38B(0.5) C53(0.5) H53A(0.5) H53B(0.5) Cl11(0.5) O3(0.3) C5(0.3)
 H5A(0.3) H5B(0.3)
7.a Secondary CH2 refined with riding coordinates:
 C019(H01A,H01B), C01C(H01C,H01D), C01K(H01E,H01F), C01V(H01G,H01H), C022(H02A,
 H02B), C02U(H02C,H02D), C033(H03A,H03B), C035(H03C,H03D), C039(H03F,H03G),
 C03B(H03O,H03P), C03D(H03R,H03S), C03P(H03T,H03U), C03S(H03V,H03W), C03X(H03J,
 H03K), C03Z(H03M,H03N), C040(H04C,H04D), C041(H04A,H04B), C048(H04E,H04F),
 C38(H38A,H38B), C53(H53A,H53B), C5(H5A,H5B)
7.b Aromatic/amide H refined with riding coordinates:
 C015(H015), C01Q(H01Q), C01X(H01X), C020(H020), C023(H023), C026(H026),
 C029(H029), C03E(H03E), C03I(H03I), C042(H042), C044(H044), C02D(H02E),
 C02G(H02G), C02L(H02L), C02M(H02M), C02P(H02P), C02R(H02R), C02T(H02T),
 C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031),
 C032(H032), C036(H036), C03A(H03), C03C(H03H), C03G(H03Y), C03L(H03L),
 C03O(H1), C03Q(H03Q), C03U(H03Z), C03W(H03X), C043(H043), C045(H045)
7.c Fitted hexagon refined as free rotating group:
 C02B(C038,C03E,C03I,C042,C044), C03T(C03N,C02F,C03F,C03H,C03V)
;
_shelx_res_checksum              17118
_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 3.780
_oxdiff_exptl_absorpt_empirical_full_min 0.290