Substituted aromatic pentaphosphole ligands ‒ a journey across the p-block
Riesinger, Christoph; Balázs, Gábor; Seidl, Michael; Scheer, Manfred; Chemical Science  (2021) –; doi:10.1039/D1SC04296C

data_1564648
_publ_section_title
;
 Substituted aromatic pentaphosphole ligands -- a journey across the
 p-block
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04296C
_journal_year                    2021
_chemical_formula_moiety
'3(C19 H26 Fe P5 Te), 3(Al C16 F36 O4), C6 H4 F2, 2[C6H4F2]'
_chemical_formula_sum            'C123 H90 Al3 F114 Fe3 O12 P15 Te3'
_chemical_formula_weight         5021.78
_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             2021-03-22
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-13 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                77.316(3)
_cell_angle_beta                 72.113(3)
_cell_angle_gamma                64.085(4)
_cell_formula_units_Z            2
_cell_length_a                   18.1681(7)
_cell_length_b                   19.4877(7)
_cell_length_c                   28.8463(10)
_cell_measurement_reflns_used    20621
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      73.4110
_cell_measurement_theta_min      3.8730
_cell_volume                     8698.6(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.27a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.27a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.27a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.952
_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   -112.00 -18.00   1.00   10.00    --  -43.73 -57.00   0.00   94
  2  \w    -21.00  75.00   1.00   10.00    --   43.73 -77.00 120.00   96
  3  \w    -28.00  63.00   1.00   10.00    --   43.73 -37.00-150.00   91
  4  \w     80.00 109.00   1.00   40.00    --  104.50  61.00  30.00   29
  5  \w     31.00  57.00   1.00   40.00    --  104.50 -30.00  60.00   26
  6  \w     31.00  57.00   1.00   40.00    --  104.50 -30.00 -90.00   26
  7  \w     51.00  93.00   1.00   40.00    --  104.50 -61.00-180.00   42
  8  \w     65.00 178.00   1.00   40.00    --  104.50  15.00 -30.00  113
  9  \w    105.00 178.00   1.00   40.00    --  104.50  77.00-180.00   73
 10  \w     35.00  69.00   1.00   40.00    --  104.50 -45.00  90.00   34
 11  \w     34.00  59.00   1.00   40.00    --  104.50 -45.00 -30.00   25
 12  \w     39.00 112.00   1.00   40.00    --  104.50-125.00 -30.00   73
 13  \w     34.00  69.00   1.00   40.00    --  104.50 -45.00 150.00   35
 14  \w     41.00 112.00   1.00   40.00    --  104.50-125.00-150.00   71
 15  \w     97.00 178.00   1.00   40.00    --  104.50 125.00-150.00   81
 16  \w    120.00 166.00   1.00   40.00    --  104.50  61.00  30.00   46
 17  \w     30.00 109.00   1.00   40.00    --  104.50-110.00  13.62   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0882527000
_diffrn_orient_matrix_UB_12      0.0636154000
_diffrn_orient_matrix_UB_13      -0.0002343000
_diffrn_orient_matrix_UB_21      0.0354844000
_diffrn_orient_matrix_UB_22      0.0335592000
_diffrn_orient_matrix_UB_23      -0.0510352000
_diffrn_orient_matrix_UB_31      -0.0196590000
_diffrn_orient_matrix_UB_32      -0.0512764000
_diffrn_orient_matrix_UB_33      -0.0240052000
_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  0.0555
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            59952
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.781
_diffrn_reflns_theta_min         3.543
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.965
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.27a (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_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_description       block
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.135
_refine_diff_density_max         1.133
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3526
_refine_ls_number_reflns         33498
_refine_ls_number_restraints     1862
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0675
_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^)+(0.0828P)^2^+12.2630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25725
_reflns_number_total             33498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04296c2.cif
_cod_data_source_block           cr485_cua
_cod_database_code               1564648
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C117 H86 O12 F112 Al3 P15 Fe3 Te3'
_chemical_oxdiff_usercomment     'dark red blocks'
_reflns_odcompleteness_completeness 99.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F111-C109 = F110-C108 = F109-C107
 1.35 with sigma of 0.01
 F82-C95B = F82-C95A
 1.35 with sigma of 0.02
 F47C-C79C \\sim F47A-C79A \\sim F48A-C79C \\sim F46B-C79B \\sim F46C-C79C
\\sim F48B-C79B \\sim F46A-
 C79A \\sim F47B-C79B
 with sigma of 0.02
 C86-C88A \\sim C86-C88B \\sim C86-C89A \\sim C86-C89B \\sim C86-C87
 with sigma of 0.02
 C77C-C74 \\sim C75B-C74 \\sim C75A-C74 \\sim C74-C75C \\sim C74-C76B \\sim
C74-C76A \\sim C74-C76C ~
 C74-C77A
 with sigma of 0.02
 F71A-C89A \\sim F72A-C89A \\sim F70B-C89B \\sim F72B-C89B \\sim F71B-C89B
\\sim F70A-C89A
 with sigma of 0.02
 F3-C87 \\sim F64-C87 \\sim F1-C87
 with sigma of 0.02
 F68B-C88B \\sim F69B-C88B \\sim F67B-C88B \\sim F69A-C88A \\sim F67A-C88A
\\sim F68A-C88A
 with sigma of 0.02
 C84C-C82 \\sim C84B-C82 \\sim C84A-C82 \\sim C85B-C82 \\sim C83A-C82 \\sim
C83B-C82 \\sim C83C-C82 ~
 C85A-C82
 with sigma of 0.02
 F37C-C75C \\sim F38C-C75C \\sim F39C-C75C \\sim F39A-C75A \\sim F37A-C75A
\\sim F38A-C75A \\sim F37B-
 C75B \\sim F38B-C75B \\sim F39B-C75B
 with sigma of 0.02
 F62B-C85B \\sim F62A-C85A \\sim F63A-C85A \\sim F63B-C85B \\sim F61A-C85A
\\sim F61B-C85B
 with sigma of 0.02
 F45C-C77C \\sim F43C-C77C \\sim F44C-C77C \\sim F43B-C77A \\sim F44B-C77A
 with sigma of 0.02
 F57A-C83A \\sim F56B-C83B \\sim F56C-C83C \\sim F56A-C83A \\sim F55C-C83C
\\sim F55A-C83A \\sim F55B-
 C83B \\sim F57B-C83B
 with sigma of 0.02
 F49C-C80C \\sim F49A-C80A \\sim F49B-C80B \\sim F50B-C80B \\sim F51-C80C \\sim
F50A-C80A \\sim F50C-
 C80C
 with sigma of 0.02
 F39C-F38C \\sim F38C-F37C \\sim F37C-F39C
 with sigma of 0.02
 C78-C79C \\sim C78-C80C \\sim C81C-C78
 with sigma of 0.02
 F60A-C84A \\sim F60B-C84B \\sim F59B-C84B \\sim F59A-C84A \\sim F59C-C84C
\\sim F58B-C84B \\sim F58A-
 C84A \\sim F60C-C84C \\sim F58C-C84C
 with sigma of 0.02
 F52A-C81A \\sim F52B-C81B \\sim F53A-C81A \\sim F53C-C81C \\sim F53B-C81B
\\sim F52C-C81C \\sim F54C-
 C81C \\sim F54A-C81A \\sim F54B-C81B
 with sigma of 0.02
 C74-C76C \\sim C74-C77A \\sim C77C-C74 \\sim C75B-C74 \\sim C75A-C74 \\sim
C74-C75C \\sim C74-C76B ~
 C74-C76A
 with sigma of 0.02
 C81B-C78 \\sim C81C-C78 \\sim C78-C81A \\sim C78-C79C \\sim C79A-C78 \\sim
C78-C79B \\sim C78-C80B ~
 C78-C80A \\sim C78-C80C
 with sigma of 0.02
 F63A-C85A \\sim F61A-C85A \\sim F62A-C85A
 with sigma of 0.02
 F84A-C95A \\sim F82-C95A \\sim F83-C95A \\sim F83-C95B \\sim F84B-C95B
 with sigma of 0.02
 F40C-C76C \\sim F42C-C76C \\sim F41C-C76C \\sim F42A-C76A \\sim F41A-C76A
\\sim F40A-C76A \\sim F42B-
 C76B \\sim F40B-C76B \\sim F41B-C76B
 with sigma of 0.02
 C64B-C62 \\sim C64A-C62 \\sim C65A-C62 \\sim C65B-C62 \\sim C63A-C62 \\sim
C63B-C62
 with sigma of 0.02
 C97A-C94 \\sim C97B-C94 \\sim C96B-C94 \\sim C96A-C94 \\sim C95B-C94 \\sim
C95A-C94
 with sigma of 0.02
 F82-F83 \\sim F83-F84B \\sim F84B-F82
 with sigma of 0.02
 F76B-C92B \\sim F77B-C92B \\sim F78B-C92B \\sim F77A-C92A \\sim F76A-C92A
\\sim F78A-C92A
 with sigma of 0.02
 F76B-F78B \\sim F78B-F77B \\sim F77B-F76B
 with sigma of 0.02
 F86B-C96B \\sim F86A-C96A \\sim F85B-C96B \\sim F87B-C96B \\sim F87A-C96A
\\sim F85A-C96A
 with sigma of 0.02
 C92B-C90 \\sim C92A-C90 \\sim C91B-C90 \\sim C91A-C90 \\sim C93B-C90 \\sim
C93A-C90
 with sigma of 0.02
 F79-C93B \\sim F80-C93B \\sim F81B-C93B \\sim F80-C93A \\sim F79-C93A \\sim
F81A-C93A
 with sigma of 0.02
 F18A-C65A \\sim F17B-C65B \\sim F17A-C65A \\sim F18B-C65B \\sim F16-C65B \\sim
F16-C65A
 with sigma of 0.02
 F14A-C64A \\sim F13B-C64B \\sim F15A-C64A \\sim F13A-C64A \\sim F15B-C64B
\\sim F14B-C64B
 with sigma of 0.02
 F11B-C63B \\sim F12B-C63B \\sim F10-C63B \\sim F10-C63A \\sim F12A-C63A \\sim
F11A-C63A
 with sigma of 0.02
 C100-C98 \\sim C101-C98
 with sigma of 0.02
 C99B-C98 \\sim C99A-C98
 with sigma of 0.02
 C70-C73B \\sim C70-C73A \\sim C70-C72A \\sim C70-C72B \\sim C71-C70
 with sigma of 0.02
 F88-C97B \\sim F89-C97B \\sim F88-C97A \\sim F90A-C97A \\sim F90B-C97B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O8A \\sim O8B \\sim Al2: within 1.9A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.9A
F47B \\sim F48B \\sim C79B \\sim F46B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
C87 \\sim C89B \\sim C89A \\sim C86 \\sim C88A \\sim C88B: within 1.9A with
sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.9A
O6A \\sim O6B \\sim Al2: within 1.9A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.9A
O5A \\sim O5B \\sim Al2: within 1.9A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.9A
O7B \\sim O7A \\sim Al2: within 1.9A with sigma of 0.01 and sigma for terminal
atoms of 0.01 within 1.9A
F65A \\sim F1 \\sim F3 \\sim F66A \\sim C87: within 1.9A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 1.9A
C84B \\sim C84A \\sim C84C \\sim C82 \\sim C85A \\sim C85B \\sim C83A \\sim
C83B \\sim C83C: within 1.9A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.9A
F72B \\sim C89B \\sim F71B \\sim F70B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F67B \\sim F69B \\sim F68B \\sim C88B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
O6A \\sim O6B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C76C \\sim C76A \\sim C76B \\sim C75C \\sim C75A \\sim C75B \\sim C77C \\sim
C77A: within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 1.9A
C78 \\sim C80B \\sim C80A \\sim C80C \\sim C81C \\sim C81A \\sim C81B \\sim
C79C \\sim C79B \\sim C79A: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 1.9A
F61A \\sim C85A \\sim F63A \\sim F62A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C77A \\sim F43A \\sim F44A \\sim F45A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F47C \\sim C79C \\sim F46C \\sim F48A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F55B \\sim C83B \\sim F57B \\sim F56B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C77A \\sim F43B \\sim F44B: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
C85B \\sim F62B \\sim F61B \\sim F63B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C84B \\sim F59B \\sim F60A \\sim F58B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F38C \\sim C75C \\sim F37C \\sim F39C: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C84A \\sim F58A \\sim F60A \\sim F59A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C75B \\sim F39B \\sim F38B \\sim F37B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F59C \\sim C84C \\sim F60C \\sim F58C: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F41B \\sim C76B \\sim F40B \\sim F42B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C75A \\sim F38A \\sim F37A \\sim F39A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F60B \\sim C84B \\sim F59B \\sim F58B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C95B \\sim C95A \\sim C94 \\sim C96A \\sim C96B \\sim C97A \\sim C97B: within
1.9A with sigma of 0.01 and sigma for terminal atoms of 0.005 within 1.9A
F45C \\sim C77C \\sim F43C \\sim F44C: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F56A \\sim F55A \\sim C83A \\sim F57A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F42C \\sim F41C \\sim C76C \\sim F40C: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F55C \\sim C83C \\sim F56C \\sim F57A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F42A \\sim C76A \\sim F41A \\sim F40A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C96A \\sim F86A \\sim F85A \\sim F87A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
C64A \\sim C64B \\sim C65A \\sim C65B \\sim C62 \\sim C63B \\sim C63A: within
1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.9A
O11A \\sim O11B \\sim C98: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
C99B \\sim C99A \\sim C98: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
C70 \\sim C73A \\sim C73B \\sim C72A \\sim C72B: within 1.9A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 1.9A
F32A \\sim C72A \\sim F31A \\sim F33A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F34B \\sim C73B \\sim F35B \\sim F36B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C92A \\sim C92B \\sim C90 \\sim C91B \\sim C91A \\sim C93A \\sim C93B: within
1.9A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.9A
C91A \\sim C91B \\sim F74A \\sim F75B \\sim F74B: within 1.9A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 1.9A
F78A \\sim C92A \\sim F76A \\sim F77A: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
F78B \\sim C92B \\sim F77B \\sim F76B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
F81B \\sim C93B: within 1.9A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.9A
C96B \\sim F87B \\sim F85B \\sim F86B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
F90B \\sim C97B \\sim F89 \\sim F88: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.9A
F82 \\sim C95B \\sim F84B \\sim F83: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
F16 \\sim C65B \\sim C65A: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
F15B \\sim F13A \\sim C64A \\sim C64B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
C93B \\sim C93A \\sim F79: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
F53B \\sim C81B \\sim F52B \\sim F54B: within 1.9A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.9A
4. Others
 Fixed Sof: Te3A(0.53) F93A(0.55) F66A(0.75) O8B(0.53) F1A(0.48) F12A(0.66)
 F11A(0.66) O6A(0.3) O10A(0.75) F95A(0.55) F18A(0.66) O5A(0.6) F91A(0.55)
 F54A(0.41) F96A(0.55) O11A(0.5) F76A(0.67) O7A(0.55) F63A(0.8) F90A(0.75)
 F53A(0.41) F62A(0.8) F94A(0.55) F47A(0.41) F81A(0.67) F56A(0.43) F70A(0.75)
 F57A(0.8) F49A(0.41) F50A(0.41) F92A(0.55) F13A(0.66) F14A(0.66) F71A(0.75)
 F68A(0.75) F78A(0.67) F46A(0.41) F72A(0.75) F67A(0.75) F84A(0.75) F87A(0.75)
 F52A(0.41) F45A(0.47) F17A(0.66) F69A(0.75) F42A(0.47) F65A(0.75) F59A(0.43)
 C80A(0.41) F74A(0.67) F60A(0.43) F75A(0.67) F43A(0.47) C99A(0.55) F41A(0.47)
 C100(0.55) C65A(0.66) F86A(0.75) F39A(0.47) F77A(0.67) C64A(0.66) F44A(0.47)
 C63A(0.66) F58A(0.43) F61A(0.8) C93A(0.67) C97A(0.75) C61A(0.48) C81A(0.41)
 C84A(0.43) C60A(0.48) F40A(0.47) C95A(0.75) C79B(0.25) F55A(0.43) C85A(0.8)
 F85A(0.75) C88A(0.75) F38A(0.47) C91A(0.67) C83A(0.43) C76A(0.47) F15A(0.66)
 F37A(0.47) C89A(0.75) C92A(0.67) C75A(0.47) C96A(0.75) Te3B(0.47) F2A(0.48)
 F8A(0.48) F5A(0.48) F3A(0.48) F9A(0.48) F6A(0.48) F1B(0.52) C61B(0.52)
 C60B(0.52) F2B(0.52) F8B(0.52) F5B(0.52) F3B(0.52) F9B(0.52) F6B(0.52)
 F12B(0.34) F11B(0.34) F18B(0.34) F15B(0.34) F13B(0.34) F17B(0.34) C65B(0.34)
 C64B(0.34) C63B(0.34) F14B(0.34) F93B(0.45) F95B(0.45) F91B(0.45) F96B(0.45)
 F94B(0.45) F92B(0.45) C99B(0.45) C101(0.45) F84B(0.25) F90B(0.25) F86B(0.25)
 F85B(0.25) C97B(0.25) C95B(0.25) F87B(0.25) C96B(0.25) F81B(0.33) F74B(0.33)
 F76B(0.33) F78B(0.33) F75B(0.33) F77B(0.33) C93B(0.33) C91B(0.33) C92B(0.33)
 F42B(0.21) F43B(0.21) F41B(0.21) F39B(0.21) F44B(0.21) F40B(0.21) F38B(0.21)
 C76B(0.21) C77A(0.68) F37B(0.21) C75B(0.21) F42C(0.32) F39C(0.32) F40C(0.32)
 F38C(0.32) F45C(0.32) F41C(0.32) F37C(0.32) F44C(0.53) C75C(0.32) C76C(0.32)
 F43C(0.32) C77C(0.32) F63B(0.2) F62B(0.2) F56B(0.2) F57B(0.2) F59B(0.2)
 F60B(0.2) F58B(0.2) F61B(0.2) C84B(0.2) F55B(0.2) C85B(0.2) C83B(0.2)
 C84C(0.37) F60C(0.37) F59C(0.37) F58C(0.37) C83C(0.37) F55C(0.37) F56C(0.37)
 F54B(0.25) F53B(0.25) F46B(0.25) F48B(0.25) F49B(0.25) F50B(0.25) F47B(0.25)
 F52B(0.25) C80B(0.25) C81B(0.25) C79A(0.41) F3(0.25) F70B(0.25) F71B(0.25)
 F68B(0.25) F72B(0.25) F67B(0.25) F69B(0.25) F1(0.25) C88B(0.25) C89B(0.25)
 F32A(0.62) F35A(0.62) F36A(0.62) F33A(0.62) F34A(0.62) F31A(0.62) C73A(0.62)
 C72A(0.62) F36B(0.38) F35B(0.38) F33B(0.38) F34B(0.38) F31B(0.38) C73B(0.38)
 C72B(0.38) F32B(0.38) O6B(0.7) O7B(0.45) O5B(0.4) C79C(0.34) F54C(0.34)
 F53C(0.34) F48A(0.75) F47C(0.34) F49C(0.34) F50C(0.34) F46C(0.34) F52C(0.34)
 C80C(0.34) C81C(0.34) O11B(0.5) O10B(0.25) O8A(0.47) H107(0.27) F109(0.73)
 H109(0.73) F111(0.27)
5.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C3(H3), C5(H5), C41(H41), C43(H43), C110(H110),
 C107(H107), C109(H109), C111(H111), C112(H112)
5.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C53(H53A,H53B,H53C), C38(H38A,H38B,H38C), C37(H37A,H37B,
 H37C), C26(H26A,H26B,H26C), C54(H54A,H54B,H54C), C35(H35A,H35B,H35C), C57(H57A,
 H57B,H57C), C46(H46A,H46B,H46C), C27(H27A,H27B,H27C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C47(H47A,H47B,H47C), C55(H55A,H55B,H55C), C34(H34A,H34B,H34C),
 C56(H56A,H56B,H56C), C28(H28A,H28B,H28C), C36(H36A,H36B,H36C), C16(H16A,H16B,
 H16C), C45(H45A,H45B,H45C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C17(H17A,H17B,H17C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              20060
_shelx_hkl_checksum              1960
_shelx_fab_checksum              60708
_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 2.473
_oxdiff_exptl_absorpt_empirical_full_min 0.478