Organotelluroxane molecular clusters assembled via Te⋯X− (X = Cl−, Br−) chalcogen bonding anion template interactions
Docker, Andrew; Martínez Martínez, Antonio J.; Kuhn, Heike; Beer, Paul D.; Chemical Communications  (2022) –; doi:10.1039/D2CC00320A

data_7129727
_publ_section_title
;
 Organotelluroxane molecular clusters assembled via Te&#x22EF;X&#x2212; (X
 = Cl&#x2212;, Br&#x2212;) chalcogen bonding anion template interactions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00320A
_journal_year                    2022
_chemical_formula_moiety         'C64 H24 Cl2 F48 O3 Te4'
_chemical_formula_sum            'C64 H24 Cl2 F48 O3 Te4'
_chemical_formula_weight         2334.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-12-27 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.1985(6)
_cell_angle_beta                 105.1120(6)
_cell_angle_gamma                118.4449(9)
_cell_formula_units_Z            16
_cell_length_a                   27.1854(2)
_cell_length_b                   27.3854(3)
_cell_length_c                   49.0741(3)
_cell_measurement_reflns_used    71915
_cell_measurement_temperature    150.02(16)
_cell_measurement_theta_max      70.0220
_cell_measurement_theta_min      3.3190
_cell_volume                     30660.7(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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      150.02(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.982
_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    -21.00  43.20   0.30    4.00    --  -42.66   0.00  60.00  214
  2  \w   -118.00 -40.90   0.30    4.00    --  -42.66   0.00  60.00  257
  3  \w    -36.00   0.00   0.30    4.00    --  -42.66  57.00-180.00  120
  4  \w     -2.00  29.80   0.30    4.00    --  -42.66  19.00 -90.00  106
  5  \w    -12.00  24.00   0.30    4.00    --  -42.66  38.00   0.00  120
  6  \w     71.00 127.10   0.30    4.00    --   42.66 178.00-180.00  187
  7  \w     73.00 114.10   0.30    4.00    --   42.66 178.00  30.00  137
  8  \w     79.00 126.10   0.30    4.00    --   42.66-178.00   0.00  157
  9  \w     87.00 135.00   0.30   12.00    --  111.00  30.00 120.00  160
 10  \w     30.00  70.20   0.30   12.00    --  111.00 -95.00 -30.00  134
 11  \w     46.00  71.50   0.30   12.00    --  111.00 -45.00-150.00   85
 12  \w     87.00 177.00   0.30   12.00    --  111.00  45.00 150.00  300
 13  \w     61.00  92.50   0.30   12.00    --  111.00 -61.00  30.00  105
 14  \w    145.00 172.00   0.30   12.00    --  111.00  30.00 120.00   90
 15  \w     77.00 108.50   0.30   12.00    --  111.00-110.00 -56.03  105
 16  \w     40.00  71.20   0.30   12.00    --  111.00 -45.00  30.00  104
 17  \w     42.00  70.20   0.30   12.00    --  111.00 -45.00-120.00   94
 18  \w    137.00 177.20   0.30   12.00    --  111.00  30.00-150.00  134
 19  \w     76.00 107.20   0.30   12.00    --  111.00-105.00-106.05  104
 20  \w     88.00 125.20   0.30   12.00    --  111.00  30.00  60.00  124
 21  \w    129.00 156.00   0.30   12.00    --  111.00  30.00  60.00   90
 22  \w    102.00 135.00   0.30   12.00    --  111.00 125.00  30.00  110
 23  \w    137.00 163.10   0.30   12.00    --  111.00  77.00 -30.00   87
 24  \w     43.00 106.00   0.30   12.00    --  111.00-103.00-175.50  210
 25  \w     40.00  65.80   0.30   12.00    --  111.00 -45.00-180.00   86
 26  \w     92.00 117.20   0.30   12.00    --  111.00  30.00-150.00   84
 27  \w     47.00  87.20   0.30   12.00    --  111.00 -61.00 -60.00  134
 28  \w     53.00  78.20   0.30   12.00    --  111.00 -61.00 150.00   84
 29  \w    100.00 125.20   0.30   12.00    --  111.00  30.00 -90.00   84
 30  \w    141.00 167.10   0.30   12.00    --  111.00  30.00 -90.00   87
 31  \w     78.00 103.80   0.30   12.00    --  111.00 -95.00 120.00   86
 32  \w     41.00  89.00   0.30   12.00    --  111.00 -61.00  90.00  160
 33  \w     41.00  69.80   0.30   12.00    --  111.00 -45.00   0.00   96
 34  \w    109.00 155.20   0.30   12.00    --  111.00  77.00 -90.00  154
 35  \w     62.00  87.80   0.30   12.00    --  111.00 -61.00-150.00   86
 36  \w     36.00  61.80   0.30   12.00    --  111.00-108.00   0.26   86
 37  \w     80.00 105.80   0.30   12.00    --  111.00-108.00   0.26   86
 38  \w    102.00 129.00   0.30   12.00    --  111.00 125.00 -30.00   90
 39  \w    149.00 177.20   0.30   12.00    --  111.00 125.00 -30.00   94
 40  \w     53.00 111.20   0.30   12.00    --  111.00-125.00 150.00  194
 41  \w     62.00 104.00   0.30   12.00    --  111.00 -95.00 -60.00  140
 42  \w     56.00  81.80   0.30   12.00    --  111.00 -61.00   0.00   86
 43  \w     44.00  69.20   0.30   12.00    --  111.00 -45.00 150.00   84
 44  \w     34.00  71.20   0.30   12.00    --  111.00-105.00-106.05  124
 45  \w     43.00 107.20   0.30   12.00    --  111.00-105.00  35.78  214
 46  \w     41.00  71.00   0.30   12.00    --  111.00-125.00  30.00  100
 47  \w     77.00 108.20   0.30   12.00    --  111.00-112.00  83.75  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0617993000
_diffrn_orient_matrix_UB_12      -0.0353833000
_diffrn_orient_matrix_UB_13      -0.0211779000
_diffrn_orient_matrix_UB_21      -0.0016097000
_diffrn_orient_matrix_UB_22      0.0541379000
_diffrn_orient_matrix_UB_23      -0.0069339000
_diffrn_orient_matrix_UB_31      0.0271701000
_diffrn_orient_matrix_UB_32      0.0022253000
_diffrn_orient_matrix_UB_33      -0.0241905000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1369
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            328174
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.463
_diffrn_reflns_theta_min         3.081
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_description       plate
_exptl_crystal_F_000             17696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         6.839
_refine_diff_density_min         -4.103
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.000025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8300
_refine_ls_number_reflns         115222
_refine_ls_number_restraints     7181
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.1128
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3156
_refine_ls_wR_factor_ref         0.3473
_reflns_Friedel_coverage         0.000
_reflns_number_gt                72229
_reflns_number_total             115222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00320a2.cif
_cod_data_source_block           043hk21_p1
_cod_database_code               7129727
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C128 H48 Cl4 F96 O6 Te8'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1P-C17
 1.51 with sigma of 0.01
 C601-C568
 1.45 with sigma of 0.01
 C858-F812 = C858-F820 = C858-F740
 1.35 with sigma of 0.01
 C955-C858
 1.48 with sigma of 0.01
 C621-C554 = C568-C554 = C568-C558 = C565-C558 = C650-C565 = C650-C621
 1.44 with sigma of 0.01
 C641-C584
 1.5 with sigma of 0.01
 C962-C973
 1.38 with sigma of 0.01
 C629-C605
 1.48 with sigma of 0.01
 C613-C30
 1.48 with sigma of 0.01
 C909-C870
 1.38 with sigma of 0.01
 C1B-C1D
 1.39 with sigma of 0.01
 F6-C17 = F1Y-C17 = F1X-C17
 1.33 with sigma of 0.01
 C256-C242
 1.45 with sigma of 0.01
 C608-C587
 1.45 with sigma of 0.01
 C601-C554
 2.4 with sigma of 0.01
 C601-C558
 2.4 with sigma of 0.01
 C621-C568
 2.4 with sigma of 0.01
 C568-C565
 2.4 with sigma of 0.01
 C565-C621
 2.4 with sigma of 0.01
 C242-C206
 2.4 with sigma of 0.01
 C246-C242
 2.4 with sigma of 0.01
 C273-C257
 2.4 with sigma of 0.01
 C240-C257
 2.4 with sigma of 0.01
 C652-C684
 2.49 with sigma of 0.01
 C605-C652
 2.49 with sigma of 0.01
 C561-C613
 2.49 with sigma of 0.01
 C556-C687 = C595-C605
 2.49 with sigma of 0.01
 C629-C561
 2.49 with sigma of 0.01
 C595-C652
 2.49 with sigma of 0.01
 C613-C629
 2.49 with sigma of 0.01
 C684-C595
 2.49 with sigma of 0.01
 C206-C246
 2.4 with sigma of 0.01
 C240-C273
 2.4 with sigma of 0.01
 C650-C558
 2.4 with sigma of 0.01
 C558-C554
 2.4 with sigma of 0.01
 C554-C650
 2.4 with sigma of 0.01
 C256-C257
 2.4 with sigma of 0.01
 C256-C240
 2.4 with sigma of 0.01
 C587-C635
 2.4 with sigma of 0.01
 C587-C578
 2.4 with sigma of 0.01
 F470-F493 \\sim F470-F501 \\sim F493-F501
 with sigma of 0.04
 F501-C568 \\sim F470-C568 \\sim F493-C568
 with sigma of 0.04
 C587-F495 \\sim C587-F537 \\sim C587-F538
 with sigma of 0.02
 C601-F470 \\sim C601-F493 \\sim C601-F501
 with sigma of 0.02
 F492-C584 \\sim C584-F498 \\sim C584-F474
 with sigma of 0.04
 F492-F474 \\sim F498-F474 \\sim F492-F498
 with sigma of 0.04
 C256-F184 \\sim C256-F191 \\sim C256-F116
 with sigma of 0.04
 F184-F191 \\sim F116-F191 \\sim F116-F184
 with sigma of 0.04
 C605-F454 \\sim C605-F489 \\sim C605-F455
 with sigma of 0.04
 C30-F480 \\sim C30-F491 \\sim C30-F534
 with sigma of 0.02
 F454-F489 \\sim F454-F455 \\sim F489-F455
 with sigma of 0.04
 C589-F477 \\sim C589-F452 \\sim C589-F453
 with sigma of 0.04
 F477-F452 \\sim F477-F453 \\sim F452-F453
 with sigma of 0.04
 C560-F477 \\sim C560-F452 \\sim C560-F453
 with sigma of 0.04
 C210-F177 \\sim C210-F155 \\sim C210-F156
 with sigma of 0.04
 F451-F463 \\sim F451-F484 \\sim F463-F484
 with sigma of 0.04
 F451-C588 \\sim F463-C588 \\sim C588-F484
 with sigma of 0.04
 C586-F488 \\sim C586-F479 \\sim C586-F469
 with sigma of 0.04
 C570-F451 \\sim C570-F463 \\sim C570-F484
 with sigma of 0.04
 C266-F177 \\sim C266-F155 \\sim C266-F156
 with sigma of 0.04
 F177-F155 \\sim F177-F156 \\sim F155-F156
 with sigma of 0.04
 F488-F479 \\sim F488-F469
 with sigma of 0.04
 C613-F480 \\sim C613-F491 \\sim C613-F534
 with sigma of 0.04
 F480-F491 \\sim F480-F534 \\sim F491-F534
 with sigma of 0.04
 C345-F301 \\sim C345-F322 \\sim C345-F321
 with sigma of 0.02
 C358-F301 \\sim C358-F322 \\sim C358-F321
 with sigma of 0.04
 C962-F786 \\sim C962-F752 \\sim C962-F805
 with sigma of 0.04
 F301-F322 \\sim F301-F321 \\sim F322-F321
 with sigma of 0.04
 C973-F786 \\sim C973-F752 \\sim C973-F805
 with sigma of 0.04
 F786-F752 \\sim F786-F805 \\sim F752-F805
 with sigma of 0.04
 C945-F748 \\sim C945-F803
 with sigma of 0.04
 F748-F757 \\sim F748-F803 \\sim F757-F803
 with sigma of 0.04
 C961-F748 \\sim C961-F757 \\sim C961-F803
 with sigma of 0.04
 C959-C909 \\sim C909-C950 \\sim C950-C995 \\sim C841-C995 \\sim C900-C841
\\sim C959-C900
 with sigma of 0.01
 C1B-F1A \\sim C1B-F1B \\sim C1B-F103
 with sigma of 0.04
 C1D-F1A \\sim C1D-F1B \\sim C1D-F103
 with sigma of 0.04
 F1A-F1B \\sim F1A-F103 \\sim F1B-F103
 with sigma of 0.04
 C400-F325 \\sim C400-F306 \\sim C400-F328
 with sigma of 0.04
 C1L-F104 \\sim C1L-F1J \\sim C1L-F1L
 with sigma of 0.04
 C1S-F2B \\sim C1S-F1H \\sim C1S-F5
 with sigma of 0.04
 C124-F44 \\sim C124-F47 \\sim C124-F16
 with sigma of 0.04
 C20-F2B \\sim C20-F1H \\sim C20-F5
 with sigma of 0.04
 F2B-F1H \\sim F2B-F5 \\sim F1H-F5
 with sigma of 0.04
 C101-F26 \\sim C101-F27 \\sim C101-F11
 with sigma of 0.04
 F26-F27 \\sim F26-F11 \\sim F27-F11
 with sigma of 0.04
 F1I-F2I \\sim F1I-F2C \\sim F2I-F2C
 with sigma of 0.04
 C372-F432 \\sim C372-F433 \\sim C372-F434
 with sigma of 0.04
 C2J-F2J \\sim C2J-F1O \\sim C2J-F1F
 with sigma of 0.04
 F2J-F1O \\sim F2J-F1F \\sim F1O-F1F
 with sigma of 0.04
 C1V-F2J \\sim C1V-F1O \\sim C1V-F1F
 with sigma of 0.04
 C67-F26 \\sim C67-F27 \\sim C67-F11
 with sigma of 0.04
 C28-F104 \\sim C28-F1J \\sim C28-F1L
 with sigma of 0.04
 F104-F1J \\sim F104-F1L \\sim F1J-F1L
 with sigma of 0.04
 C1Q-F1I \\sim C1Q-F2I \\sim C1Q-F2C
 with sigma of 0.04
 C14-F2 \\sim C14-F3 \\sim C14-F4
 with sigma of 0.04
 F2-F3 \\sim F2-F4 \\sim F3-F4
 with sigma of 0.04
 C108-F2 \\sim C108-F3 \\sim C108-F4
 with sigma of 0.04
 C1X-C2H \\sim C1U-C1X \\sim C16-C1D \\sim C1D-C1U \\sim C1T-C2H \\sim C16-C1T
 with sigma of 0.01
 F325-F306 \\sim F325-F328 \\sim F306-F328
 with sigma of 0.04
 F832-F765 \\sim F832-F799 \\sim F765-F799
 with sigma of 0.04
 C370-F325 \\sim C370-F306 \\sim C370-F328
 with sigma of 0.04
 F432-F433 \\sim F432-F434 \\sim F433-F434
 with sigma of 0.04
 C956-F772 \\sim C956-F769 \\sim C956-F770
 with sigma of 0.04
 F328-C400 \\sim C400-F325 \\sim C400-F306
 with sigma of 0.04
 C2A-F2A \\sim C2A-F1G \\sim C2A-F1Z
 with sigma of 0.04
 C1O-F2A \\sim C1O-F1G \\sim C1O-F1Z
 with sigma of 0.04
 F2A-F1G \\sim F2A-F1Z \\sim F1G-F1Z
 with sigma of 0.04
 F328-F325 \\sim F328-F306 \\sim F325-F306
 with sigma of 0.04
 C370-F328 \\sim C370-F325 \\sim C370-F306
 with sigma of 0.04
 C379-F426 \\sim C379-F431 \\sim C379-F430
 with sigma of 0.04
 F426-F431 \\sim F426-F430 \\sim F431-F430
 with sigma of 0.04
 C371-F428 \\sim C371-F429 \\sim C371-F427
 with sigma of 0.04
 F428-F429 \\sim F428-F427 \\sim F429-F427
 with sigma of 0.04
 F310-F319 \\sim F310-F304 \\sim F319-F304
 with sigma of 0.04
 C900-F781 \\sim C900-F774 \\sim C900-F782
 with sigma of 0.04
 F781-F774 \\sim F781-F782 \\sim F774-F782
 with sigma of 0.04
 C364-F310 \\sim C364-F319 \\sim C364-F304
 with sigma of 0.04
 C947-F772 \\sim C947-F769 \\sim C947-F770
 with sigma of 0.04
 F772-F769 \\sim F772-F770 \\sim F769-F770
 with sigma of 0.04
 C901-F781 \\sim C901-F774 \\sim C901-F782
 with sigma of 0.04
 C867-F832 \\sim C867-F765 \\sim C867-F799
 with sigma of 0.04
 C906-F817 \\sim C906-F828 \\sim C906-F758
 with sigma of 0.04
 F40-C138 \\sim C138-F54 \\sim C138-F23
 with sigma of 0.04
 F54-F23 \\sim F40-F54 \\sim F40-F23
 with sigma of 0.04
 C902-F777 \\sim C902-F783 \\sim C902-F780
 with sigma of 0.04
 C897-F779 \\sim C897-F778 \\sim C897-F776
 with sigma of 0.04
 C70-F40 \\sim C70-F54 \\sim C70-F23
 with sigma of 0.04
 C929-F777 \\sim C929-F783 \\sim C929-F780
 with sigma of 0.04
 F777-F783 \\sim F777-F780 \\sim F783-F780
 with sigma of 0.04
 C898-F779 \\sim C898-F778 \\sim C898-F776
 with sigma of 0.04
 F779-F778 \\sim F779-F776 \\sim F778-F776
 with sigma of 0.04
 C910-F754 \\sim C910-F755 \\sim C910-F756
 with sigma of 0.04
 F754-F755 \\sim F754-F756 \\sim F755-F756
 with sigma of 0.04
 C855-F754 \\sim C855-F755 \\sim C855-F756
 with sigma of 0.04
 F29-F17 \\sim F29-F53 \\sim F17-F53
 with sigma of 0.04
 C859-F775 \\sim C859-F810 \\sim C859-F768
 with sigma of 0.04
 C84-F31 \\sim C84-F15 \\sim C84-F21
 with sigma of 0.04
 F31-F15 \\sim F31-F21 \\sim F15-F21
 with sigma of 0.04
 C892-F760 \\sim C892-F746 \\sim C892-F747
 with sigma of 0.04
 F760-F746 \\sim F760-F747 \\sim F746-F747
 with sigma of 0.04
 C881-F764 \\sim C881-F802 \\sim C881-F800
 with sigma of 0.04
 C60-F29 \\sim C60-F17 \\sim C60-F53
 with sigma of 0.04
 C849-C945 \\sim C886-C945 \\sim C886-C944 \\sim C884-C944 \\sim C884-C843
\\sim C849-C843
 with sigma of 0.01
 C76-F31 \\sim C76-F15 \\sim C76-F21
 with sigma of 0.04
 C911-F760 \\sim C911-F746 \\sim C911-F747
 with sigma of 0.04
 C981-F764 \\sim C981-F802 \\sim C981-F800
 with sigma of 0.04
 F764-F802 \\sim F764-F800 \\sim F802-F800
 with sigma of 0.04
 C958-C974 \\sim C958-C964
 with sigma of 0.01
 C944-F749 \\sim C944-F801 \\sim C944-F767
 with sigma of 0.04
 F749-F801 \\sim F749-F767 \\sim F801-F767
 with sigma of 0.04
 C957-F749 \\sim C957-F801 \\sim C957-F767
 with sigma of 0.04
 F44-F47 \\sim F44-F16 \\sim F47-F16
 with sigma of 0.04
 C932-C980 \\sim C980-C974 \\sim C964-C958 \\sim C964-C891 \\sim C958-C974
\\sim C891-C932
 with sigma of 0.01
 F809-F815 \\sim F809-F806 \\sim F815-F806
 with sigma of 0.04
 C985-F809 \\sim C985-F815 \\sim C985-F806
 with sigma of 0.04
 C909-F784 \\sim C909-F750 \\sim C909-F751
 with sigma of 0.04
 F784-F750 \\sim F784-F751 \\sim F750-F751
 with sigma of 0.04
 C870-F784 \\sim C870-F750 \\sim C870-F751
 with sigma of 0.04
 F495-F537 \\sim F495-F538 \\sim F537-F538
 with sigma of 0.04
 F495-C608 \\sim F537-C608 \\sim F538-C608
 with sigma of 0.04
3. Restrained planarity
 C554, C558, C565, C568, C621, C650
 with sigma of 0.1
 C206, C240, C242, C246, C256, C257, C273
 with sigma of 0.1
 C841, C900, C901, C909, C950, C959, C985, C995
 with sigma of 0.01
 C1D, C1T, C1U, C1X, C2H, C16, C110
 with sigma of 0.01
 C1H, C1O, C1Z, C2D, C2E, C20
 with sigma of 0.01
 C875, C892, C896, C899, C911, C920, C926, C938
 with sigma of 0.01
 C843, C849, C884, C886, C944, C945
 with sigma of 0.01
4. Rigid bond restraints
 F1X, F1Y, F6, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
F470 \\sim F493 \\sim F501 \\sim C601: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F474 \\sim F492 \\sim F498 \\sim C584: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F116 \\sim F184 \\sim F191 \\sim C256: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F454 \\sim F455 \\sim F489 \\sim C605: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F155 \\sim F156 \\sim F177 \\sim C210: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F748 \\sim F755 \\sim F757 \\sim F803 \\sim C961: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C841 \\sim C900 \\sim C909 \\sim C950 \\sim C959 \\sim C995: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F1A \\sim F1B \\sim F103 \\sim C1B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
F1X \\sim F1Y \\sim F6 \\sim C17: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1H \\sim C1O \\sim C1Z \\sim C2D \\sim C2E \\sim C20: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C1D \\sim C1T \\sim C1U \\sim C1X \\sim C2H \\sim C16: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
F1F \\sim F1O \\sim F2J \\sim C1V: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
F1J \\sim F1L \\sim F104 \\sim C1L: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
F1G \\sim F1Z \\sim F2A \\sim C2A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
F1E \\sim F1M \\sim F1T \\sim C1I: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
F776 \\sim F778 \\sim F779 \\sim C897: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F769 \\sim F770 \\sim F772 \\sim C956: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F758 \\sim F817 \\sim F828 \\sim C906: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F768 \\sim F775 \\sim F810 \\sim C859: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F20 \\sim F22 \\sim F33 \\sim C113: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
F15 \\sim F21 \\sim F31 \\sim C76: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
F17 \\sim F29 \\sim F53 \\sim C60: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C360 \\sim C365 \\sim C367 \\sim C373 \\sim C390 \\sim C410: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F23 \\sim F40 \\sim F54 \\sim C70: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
F11 \\sim F26 \\sim F27 \\sim C67: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
F750 \\sim F751 \\sim F784 \\sim C870: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F752 \\sim F786 \\sim F805 \\sim C962: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F749 \\sim F767 \\sim F801 \\sim C957: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F301 \\sim F321 \\sim F322 \\sim C345: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C568) \\sim Ueq, Uanis(C558) \\sim Ueq, Uanis(C554) \\sim Ueq,
Uanis(C621) \\sim Ueq, Uanis(C565) \\sim Ueq, Uanis(C650) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F455) \\sim Ueq, Uanis(C605) \\sim Ueq, Uanis(F489) \\sim Ueq,
Uanis(F454) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C206) \\sim Ueq, Uanis(C240) \\sim Ueq, Uanis(C242) \\sim Ueq,
Uanis(C257) \\sim Ueq, Uanis(C246) \\sim Ueq, Uanis(C256) \\sim Ueq,
Uanis(C218) \\sim Ueq, Uanis(C273) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F514) \\sim Ueq, Uanis(F476) \\sim Ueq, Uanis(C557) \\sim Ueq,
Uanis(F502) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F451) \\sim Ueq, Uanis(F463) \\sim Ueq, Uanis(C570) \\sim Ueq,
Uanis(F484) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F177) \\sim Ueq, Uanis(F155) \\sim Ueq, Uanis(C210) \\sim Ueq,
Uanis(F156) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C706) \\sim Ueq, Uanis(C606) \\sim Ueq, Uanis(C627) \\sim Ueq,
Uanis(C578) \\sim Ueq, Uanis(C608) \\sim Ueq, Uanis(C635) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C372) \\sim Ueq, Uanis(F432) \\sim Ueq, Uanis(F433) \\sim Ueq,
Uanis(F434) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C950) \\sim Ueq, Uanis(C900) \\sim Ueq, Uanis(C901) \\sim Ueq,
Uanis(F781) \\sim Ueq, Uanis(F774) \\sim Ueq, Uanis(F782) \\sim Ueq,
Uanis(C909) \\sim Ueq, Uanis(C959) \\sim Ueq, Uanis(C995) \\sim Ueq,
Uanis(C841) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C961) \\sim Ueq, Uanis(F748) \\sim Ueq, Uanis(F803) \\sim Ueq,
Uanis(F757) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(F1X) \\sim Ueq, Uanis(F1Y) \\sim Ueq, Uanis(F6)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1O) \\sim Ueq, Uanis(C2E)
\\sim Ueq, Uanis(C1Z) \\sim Ueq, Uanis(C2D) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C1X) \\sim Ueq, Uanis(C1U) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1T)
\\sim Ueq, Uanis(C2H) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F1O) \\sim Ueq, Uanis(C1V) \\sim Ueq, Uanis(F1F) \\sim Ueq, Uanis(F2J)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F104) \\sim Ueq, Uanis(F1J) \\sim Ueq, Uanis(F1L) \\sim Ueq, Uanis(C1L)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C371) \\sim Ueq, Uanis(F428) \\sim Ueq, Uanis(F429) \\sim Ueq,
Uanis(F427) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C956) \\sim Ueq, Uanis(F769) \\sim Ueq, Uanis(F772) \\sim Ueq,
Uanis(F770) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F810) \\sim Ueq, Uanis(F775) \\sim Ueq, Uanis(F768) \\sim Ueq,
Uanis(C859) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C906) \\sim Ueq, Uanis(F828) \\sim Ueq, Uanis(F758) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C897) \\sim Ueq, Uanis(F776) \\sim Ueq, Uanis(F779) \\sim Ueq,
Uanis(F778) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F40) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(F54) \\sim Ueq, Uanis(F23)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C365) \\sim Ueq, Uanis(C360) \\sim Ueq, Uanis(C367) \\sim Ueq,
Uanis(C390) \\sim Ueq, Uanis(C373) \\sim Ueq, Uanis(C410) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F53) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(F29)
\\sim Ueq, Uanis(F17) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(F23) \\sim Ueq, Uanis(F54) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(F40)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C67) \\sim Ueq, Uanis(F26) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F20) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F33)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C76) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F31) \\sim Ueq, Uanis(F21)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F749) \\sim Ueq, Uanis(F767) \\sim Ueq, Uanis(F801) \\sim Ueq,
Uanis(C957) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C962) \\sim Ueq, Uanis(F786) \\sim Ueq, Uanis(F752) \\sim Ueq,
Uanis(F805) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(F2)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C560) \\sim Ueq, Uanis(F477) \\sim Ueq, Uanis(F453) \\sim Ueq,
Uanis(F452) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C600) \\sim Ueq, Uanis(F508) \\sim Ueq, Uanis(F464) \\sim Ueq,
Uanis(F473) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F740) \\sim Ueq, Uanis(F812) \\sim Ueq, Uanis(F820) \\sim Ueq,
Uanis(C858) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C601) \\sim Ueq, Uanis(F493) \\sim Ueq, Uanis(F470) \\sim Ueq,
Uanis(F501) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C568) = Uanis(C558)
Uanis(C557) = Uanis(C584)
Uanis(F498) = Uanis(F476)
Uanis(F474) = Uanis(F502)
Uanis(F492) = Uanis(F514)
Uanis(F184) = Uanis(F194)
Uanis(F191) = Uanis(F179)
Uanis(F491) = Uanis(F455)
Uanis(C218) = Uanis(C256)
Uanis(F489) = Uanis(F534)
Uanis(F162) = Uanis(F116)
Uanis(F480) = Uanis(F454)
Uanis(C257) = Uanis(C246)
Uanis(C242) = Uanis(C273)
Uanis(C605) = Uanis(C30)
Uanis(C652) = Uanis(C613)
Uanis(C629) = Uanis(C684)
Uanis(C595) = Uanis(C561)
Uanis(F485) = Uanis(F537)
Uanis(F503) = Uanis(F538)
Uanis(F513) = Uanis(F495)
Uanis(F1Y) = Uanis(F1W)
Uanis(F1L) = Uanis(F2I)
Uanis(F1X) = Uanis(F1D)
Uanis(C17) = Uanis(C26)
Uanis(F6) = Uanis(F1N)
Uanis(F1J) = Uanis(F1I)
Uanis(F104) = Uanis(F2C)
Uanis(F749) = Uanis(F748)
Uanis(F803) = Uanis(F767)
Uanis(C962) = Uanis(C880)
Uanis(F757) = Uanis(F801)
Uanis(F763) = Uanis(F805)
Uanis(F771) = Uanis(F786)
Uanis(C957) = Uanis(C961)
Uanis(F788) = Uanis(F752)
Uanis(F428) = Uanis(F301)
Uanis(F322) = Uanis(F427)
Uanis(F321) = Uanis(F429)
Uanis(C345) = Uanis(C371)
Uanis(C240) = Uanis(C206)
Uanis(F4) = Uanis(F2H)
Uanis(F186) = Uanis(F169)
Uanis(F2A) = Uanis(F1H)
Uanis(F103) = Uanis(F2F)
Uanis(C233) = Uanis(C236)
Uanis(F1B) = Uanis(F1R)
Uanis(F170) = Uanis(F187)
Uanis(C1S) = Uanis(C2A)
Uanis(F171) = Uanis(F178)
Uanis(F5) = Uanis(F1G)
Uanis(F1Z) = Uanis(F2B)
Uanis(C1B) = Uanis(C110)
Uanis(F464) = Uanis(F507)
Uanis(F487) = Uanis(F508)
Uanis(C1Q) = Uanis(C1L)
Uanis(F756) = Uanis(F795)
Uanis(C600) = Uanis(C674)
Uanis(F754) = Uanis(F813)
Uanis(F473) = Uanis(F509)
Uanis(F819) = Uanis(F755)
Uanis(C855) = Uanis(C934)
Uanis(C554) = Uanis(C565)
Uanis(C621) = Uanis(C650)
Uanis(C622) = Uanis(C587)
Uanis(F820) = Uanis(F831)
Uanis(F812) = Uanis(F743)
Uanis(F787) = Uanis(F740)
Uanis(C858) = Uanis(C869)
6. Rigid body (RIGU) restrains
 Te1A, Te1B, Te1C, Te1D, Te18, Te19, Te72, Te73, Cl8, Cl9, Cl10, Cl73, F737,
 F738, F739, F740, F741, F742, F743, F744, F745, F746, F747, F748, F749, F753,
 F754, F755, F756, F757, F758, F759, F760, F761, F762, F763, F764, F765, F766,
 F767, F768, F769, F770, F771, F772, F773, F774, F775, F776, F777, F778, F779,
 F780, F781, F782, F783, F785, F787, F788, F789, F790, F791, F792, F793, F794,
 F795, F796, F797, F798, F799, F800, F801, F802, F803, F804, F806, F807, F808,
 F809, F810, F811, F812, F813, F814, F815, F816, F817, F818, F819, F820, F821,
 F822, F823, F824, F825, F826, F827, F828, F829, F830, F831, F832, O833, O834,
 O835, O836, O837, O838, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C839, C841,
 C843, C844, C845, C846, C847, C848, C849, C851, C852, C853, C854, C855, C856,
 C858, C859, C860, C862, C864, C865, C867, C868, C869, C871, C872, C874, C875,
 C877, C878, C880, C881, C882, C884, C886, C888, C889, C890, C891, C892, C893,
 C894, C896, C897, C898, C899, C900, C901, C902, C903, C904, C906, C907, C909,
 C910, C911, C912, C913, C914, C916, C917, C918, C920, C921, C922, C924, C926,
 C928, C929, C930, C932, C934, C935, C936, C938, C940, C942, C944, C945, C946,
 C947, C948, C950, C952, C954, C955, C956, C957, C958, C959, C961, C963, C964,
 C966, C968, C970, C971, C973, C974, C976, C978, C980, C981, C982, C983, C984,
 C985, C986, C988, C990, C992, C993, C995, C996, C997, C999
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F470, F493, F494, F501, F522, F536, C554, H554, C558, H558, C565, C568, C585,
 C601, C621, C650, H650
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Te5, Te6, Te7, Te14, Cl1, Cl15, F116, F152, F153, F154, F155, F156, F157,
 F158, F159, F160, F161, F162, F163, F164, F165, F166, F167, F168, F169, F170,
 F171, F172, F173, F174, F175, F176, F177, F178, F179, F180, F181, F182, F183,
 F184, F185, F186, F187, F188, F189, F190, F191, F192, F193, F194, F195, F196,
 F197, F198, O199, O200, O201, C202, C203, H203, C205, C206, C207, H207, C209,
 C210, C211, C212, H212, C214, H214, C216, C217, C218, C219, H219, C221, C222,
 C223, C224, H224, C226, H226, C228, C229, C230, C231, C232, C233, C234, H234,
 C236, C237, C238, H238, C240, H240, C242, C243, C244, H244, C246, C247, H247,
 C249, H249, C251, H251, C253, C254, C255, C256, C257, C259, H259, C261, H261,
 C263, H263, C265, C266, C267, C268, C269, C270, C271, C272, C273, H273, C275,
 H275, C277, H277, C279, H279, C281, C282, H282, C284, C285, C286, H286, C288,
 C289
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Te8, Te9, Te10, Te29, Cl2, Cl29, F296, F297, F298, F299, F300, F301, F302,
 F303, F304, F305, F306, F307, F308, F309, F310, F311, F312, F313, F314, F315,
 F316, F317, F318, F319, F320, F321, F322, F323, F324, F325, F326, F327, F328,
 F329, F330, F331, F332, F333, F334, O335, O336, O337, C338, C339, C341, C342,
 C343, C345, C346, C348, C349, C350, C351, C352, C353, C354, C356, C358, C359,
 C360, C362, C363, C364, C365, C366, C367, C369, C370, C371, C372, C373, C374,
 C376, C378, C379, C380, C381, C382, C383, C384, C385, C386, C387, C388, C390,
 C391, C393, C395, C396, C398, C400, C401, C402, C404, C405, C406, C408, C410,
 C412, C414, C416, C418, C420, C422, C423, C425, F426, F427, F428, F429, F430,
 F431, F432, F433, F434
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Te1, Te2, Te3, Te4, Cl5, Cl6, F7, F8, F9, F10, F11, F12, F13, F14, F15, F16,
 F17, F18, F19, F20, F21, F22, F23, F24, F25, F26, F27, F28, F29, F30, F31, F32,
  F33, F34, F35, F36, F37, F38, F39, F40, F41, F42, F43, F44, F45, F46, F47,
 F48, F49, F50, F51, F52, F53, F54, O55, O56, O57, C58, C60, C61, C63, C64, C66,
  C67, C68, C70, C71, C72, C74, C75, C76, C77, C79, C80, C81, C83, C84, C85,
 C87, C88, C90, C91, C92, C93, C95, C96, C97, C99, C100, C101, C102, C103, C105,
  C107, C109, C111, C112, C113, C114, C115, C116, C117, C119, C121, C122, C124,
 C125, C126, C128, C129, C130, C132, C133, C135, C136, C138, C139, C140, C142,
 C143, C144
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Aromatic/amide H refined with riding coordinates:
 C58(H58), C61(H61), C64(H64), C68(H68), C72(H72), C77(H77), C81(H81),
 C85(H85), C88(H88), C93(H93), C97(H97), C103(H103), C105(H105), C107(H107),
 C109(H109), C117(H117), C119(H119), C122(H122), C126(H126), C130(H130),
 C133(H133), C136(H136), C140(H140), C144(H144), C1(H1), C3(H3), C4(H4), C7(H7),
  C10(H10), C839(H839), C841(H841), C849(H849), C856(H856), C860(H860),
 C862(H862), C865(H865), C872(H872), C875(H875), C878(H878), C882(H882),
 C884(H884), C886(H886), C894(H894), C904(H904), C907(H907), C914(H914),
 C918(H918), C922(H922), C924(H924), C926(H926), C930(H930), C932(H932),
 C936(H936), C938(H938), C940(H940), C942(H942), C948(H948), C950(H950),
 C952(H952), C959(H959), C964(H964), C966(H966), C968(H968), C971(H971),
 C974(H974), C976(H976), C978(H978), C986(H986), C988(H988), C990(H990),
 C993(H993), C997(H997), C1A(H1A), C1C(H1C), C1G(H1G), C1H(H1H), C1J(H1J),
 C1M(H1M), C1U(H1U), C1Y(H1Y), C1Z(H1Z), C2D(H2D), C2F(H2F), C2H(H2H), C2I(H2I),
  C2K(H2K), C2M(H2M), C2O(H2O), C2Q(H2Q), C15(H15), C16(H16), C19(H19),
 C21(H21), C22(H22), C23(H23), C29(H29), C203(H203), C207(H207), C212(H212),
 C214(H214), C219(H219), C224(H224), C226(H226), C234(H234), C238(H238),
 C240(H240), C244(H244), C247(H247), C249(H249), C251(H251), C257(H257),
 C259(H259), C261(H261), C263(H263), C273(H273), C275(H275), C277(H277),
 C279(H279), C282(H282), C286(H286), C339(H339), C343(H343), C346(H346),
 C354(H354), C356(H356), C360(H360), C367(H367), C374(H374), C376(H376),
 C388(H388), C391(H391), C393(H393), C396(H396), C398(H398), C402(H402),
 C406(H406), C408(H408), C410(H410), C412(H412), C414(H414), C416(H416),
 C418(H418), C420(H420), C423(H423), C551(H551), C554(H554), C558(H558),
 C563(H563), C572(H572), C575(H575), C578(H578), C581(H581), C590(H590),
 C593(H593), C595(H595), C598(H598), C602(H602), C606(H606), C609(H609),
 C617(H617), C619(H619), C630(H630), C632(H632), C635(H635), C638(H638),
 C643(H643), C645(H645), C650(H650), C652(H652), C654(H654), C656(H656),
 C659(H659), C661(H661), C663(H663), C666(H666), C672(H672), C675(H675),
 C677(H677), C681(H681), C684(H684), C687(H687), C692(H692), C696(H696),
 C698(H698), C700(H700), C702(H702), C708(H708), C710(H710), C713(H713),
 C715(H715), C717(H717), C721(H721)
;
_shelx_res_checksum              62628
_shelx_hkl_checksum              32776
_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 2.095
_oxdiff_exptl_absorpt_empirical_full_min 0.453