Synthesis and rhodium complexes of macrocyclic PNP and PONOP pincer ligands.
Hood, Thomas M.; Gyton, Matthew R.; Chaplin, Adrian B.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2077–2086; doi:10.1039/c9dt04474d

data_7703686
_publ_section_title
;
 Synthesis and rhodium complexes of macrocyclic PNP and PONOP pincer
 ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2077
_journal_page_last               2086
_journal_paper_doi               10.1039/c9dt04474d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C28 H49 N O3 P2 Rh, 0.5(C H2 Cl2), C32 H12 B F24'
_chemical_formula_sum            'C60.5 H62 B Cl F24 N O3 P2 Rh'
_chemical_formula_weight         1518.22
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-10-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-20 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.5082(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.48866(18)
_cell_length_b                   18.27115(17)
_cell_length_c                   27.8172(2)
_cell_measurement_reflns_used    57569
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4510
_cell_measurement_theta_min      2.8450
_cell_volume                     13437.69(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -116.00 -17.00   1.00    6.00    --  -41.82 -37.00 -30.00   99
  2  \w    -92.00  -2.00   1.00    6.00    --  -41.82 125.00   0.00   90
  3  \w   -114.00 -14.00   1.00    6.00    --  -41.82 -57.00 -60.00  100
  4  \w    -33.00  66.00   1.00    6.00    --   41.82 -37.00 120.00   99
  5  \w     78.00 178.00   1.00   24.00    --  107.00  61.00 -30.00  100
  6  \w     24.00 110.00   1.00   24.00    --  107.00 -94.00-150.00   86
  7  \w     81.00 178.00   1.00   24.00    --  107.00  45.00 -60.00   97
  8  \w     34.00 118.00   1.00   24.00    --  107.00-125.00-150.00   84
  9  \w     34.00 118.00   1.00   24.00    --  107.00-125.00 -30.00   84
 10  \w     34.00 128.00   1.00   24.00    --  107.00-138.00  10.00   94
 11  \w     94.00 178.00   1.00   24.00    --  107.00 125.00-150.00   84
 12  \w     74.00 178.00   1.00   24.00    --  107.00  77.00  30.00  104
 13  \w     24.00 110.00   1.00   24.00    --  107.00 -94.00 150.00   86
 14  \w     81.00 178.00   1.00   24.00    --  107.00  45.00-120.00   97
 15  \w     35.00 136.00   1.00   24.00    --  107.00 -61.00 150.00  101
 16  \w   -114.00 -14.00   1.00    6.00    --  -41.82 -57.00-150.00  100
 17  \w    -74.00  34.00   1.00    6.00    --  -41.82  77.00 -30.00  108
 18  \w   -118.00  -9.00   1.00    6.00    --  -41.82 -77.00 150.00  109
 19  \w   -118.00  -9.00   1.00    6.00    --  -41.82 -77.00  90.00  109
 20  \w     74.00 178.00   1.00   24.00    --  107.00  77.00  60.00  104
 21  \w     74.00 178.00   1.00   24.00    --  107.00  77.00-180.00  104
 22  \w     78.00 178.00   1.00   24.00    --  107.00  61.00  90.00  100
 23  \w     74.00 178.00   1.00   24.00    --  107.00  77.00-120.00  104
 24  \w     78.00 178.00   1.00   24.00    --  107.00  61.00 150.00  100
 25  \w     78.00 178.00   1.00   24.00    --  107.00  61.00 120.00  100
 26  \w     74.00 178.00   1.00   24.00    --  107.00  77.00   0.00  104
 27  \w     24.00 110.00   1.00   24.00    --  107.00 -94.00   0.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0264232000
_diffrn_orient_matrix_UB_12      0.0632406000
_diffrn_orient_matrix_UB_13      -0.0251452000
_diffrn_orient_matrix_UB_21      -0.0315866000
_diffrn_orient_matrix_UB_22      0.0557267000
_diffrn_orient_matrix_UB_23      0.0268792000
_diffrn_orient_matrix_UB_31      0.0412284000
_diffrn_orient_matrix_UB_32      0.0021199000
_diffrn_orient_matrix_UB_33      0.0415148000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            212821
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.076
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_min         6.377
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6152
_exptl_crystal_recrystallization_method
'Crystals grown from CH2Cl2/HMDSO at 243 K'
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.888
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1953
_refine_ls_number_reflns         25488
_refine_ls_number_restraints     2627
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0719
_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^)+(0.1093P)^2^+32.9513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20825
_reflns_number_total             25488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04474d3.cif
_cod_data_source_block           0526abc19s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        13437.70(18)
_cod_original_formula_sum        'C60.50 H62 B Cl F24 N O3 P2 Rh'
_cod_database_code               7703686
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C408-F4 \\sim C408-F5 \\sim C408-F6 \\sim C408-F4A \\sim C408-F5A \\sim
C408-F6A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
 C405-F4 \\sim C405-F5 \\sim C405-F6 \\sim C405-F4A \\sim C405-F5A \\sim
C405-F6A
 with sigma of 0.01
 C416-F10 \\sim C416-F11 \\sim C416-F12 \\sim C416-F10A \\sim C416-F11A \\sim
C416-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C413-F10 \\sim C413-F11 \\sim C413-F12 \\sim C413-F10A \\sim C413-F11A \\sim
C413-F12A
 with sigma of 0.01
 C423-F13 \\sim C423-F14 \\sim C423-F15 \\sim C423-F13A \\sim C423-F14A \\sim
C423-F15A
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F13A-F14A \\sim F14A-F15A \\sim
F15A-F13A
 with sigma of 0.01
 C419-F13 \\sim C419-F14 \\sim C419-F15 \\sim C419-F13A \\sim C419-F14A \\sim
C419-F15A
 with sigma of 0.01
 C507-F25 \\sim C507-F26 \\sim C507-F27 \\sim C507-F25A \\sim C507-F26A \\sim
C507-F27A
 with sigma of 0.01
 F25-F26 \\sim F26-F27 \\sim F27-F25 \\sim F25A-F26A \\sim F26A-F27A \\sim
F27A-F25A
 with sigma of 0.01
 C503-F25 \\sim C503-F26 \\sim C503-F27 \\sim C503-F25A \\sim C503-F26A \\sim
C503-F27A
 with sigma of 0.01
 C516-F34 \\sim C516-F35 \\sim C516-F36 \\sim C516-F34A \\sim C516-F35A \\sim
C516-F36A
 with sigma of 0.01
 F34-F35 \\sim F35-F36 \\sim F36-F34 \\sim F34A-F35A \\sim F35A-F36A \\sim
F36A-F34A
 with sigma of 0.01
 C513-F34 \\sim C513-F35 \\sim C513-F36 \\sim C513-F34A \\sim C513-F35A \\sim
C513-F36A
 with sigma of 0.01
 C523-F37 \\sim C523-F38 \\sim C523-F39 \\sim C523-F37A \\sim C523-F38A \\sim
C523-F39A
 with sigma of 0.01
 F37-F38 \\sim F38-F39 \\sim F39-F37 \\sim F37A-F38A \\sim F38A-F39A \\sim
F39A-F37A
 with sigma of 0.01
 C519-F37 \\sim C519-F38 \\sim C519-F39 \\sim C519-F37A \\sim C519-F38A \\sim
C519-F39A
 with sigma of 0.01
 C531-F43 \\sim C531-F44 \\sim C531-F45 \\sim C531-F43A \\sim C531-F44A \\sim
C531-F45A
 with sigma of 0.01
 F43-F44 \\sim F44-F45 \\sim F45-F43 \\sim F43A-F44A \\sim F44A-F45A \\sim
F45A-F43A
 with sigma of 0.01
 C527-F43 \\sim C527-F44 \\sim C527-F45 \\sim C527-F43A \\sim C527-F44A \\sim
C527-F45A
 with sigma of 0.01
 Cl91-C90 \\sim Cl92-C90
 with sigma of 0.01
 C230-C229 \\sim C229-C228 \\sim C228-C227 \\sim C227-C226 \\sim C226-C225
\\sim C225-C224 \\sim C224-
 C223 \\sim C223-C222 \\sim C222-C221 \\sim C221-C220 \\sim C220-C219 \\sim
C219-C218 \\sim C218-C217 ~
 C130-C129 \\sim C129-C328 \\sim C128-C129 \\sim C328-C327 \\sim C128-C127
\\sim C127-C126 \\sim C327-
 C326 \\sim C126-C125 \\sim C326-C325 \\sim C325-C324 \\sim C125-C124 \\sim
C324-C323 \\sim C124-C123 ~
 C123-C122 \\sim C323-C322 \\sim C322-C321 \\sim C122-C121 \\sim C121-C120
\\sim C321-C320 \\sim C320-
 C319 \\sim C120-C119 \\sim C319-C318 \\sim C119-C118 \\sim C318-C117 \\sim
C118-C117
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C230 \\sim C229 \\sim C228 \\sim C227 \\sim C226 \\sim C225 \\sim C224 \\sim
C223 \\sim C222 \\sim C221 \\sim C220 \\sim C219 \\sim C218 \\sim C217 \\sim
C130 \\sim C129 \\sim C328 \\sim C327 \\sim C128 \\sim C127 \\sim C126 \\sim
C326 \\sim C325 \\sim C125 \\sim C124 \\sim C324 \\sim C123 \\sim C323 \\sim
C122 \\sim C322 \\sim C121 \\sim C321 \\sim C120 \\sim C320 \\sim C119 \\sim
C319 \\sim C318 \\sim C118 \\sim C117 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim
F4A \\sim F5 \\sim F5A \\sim F6 \\sim F6A \\sim F7 \\sim F8 \\sim F9 \\sim F10
\\sim F10A \\sim F11 \\sim F11A \\sim F12 \\sim F12A \\sim F13 \\sim F13A \\sim
F14 \\sim F14A \\sim F15 \\sim F15A \\sim F16 \\sim F17 \\sim F18 \\sim F19
\\sim F20 \\sim F21 \\sim F22 \\sim F22A \\sim F23 \\sim F23A \\sim F24 \\sim
F24A \\sim F25 \\sim F25A \\sim F26 \\sim F26A \\sim F27 \\sim F27A \\sim F28
\\sim F29 \\sim F30 \\sim F31 \\sim F32 \\sim F33 \\sim F34 \\sim F34A \\sim
F35 \\sim F35A \\sim F36 \\sim F36A \\sim F37 \\sim F37A \\sim F38 \\sim F38A
\\sim F39 \\sim F39A \\sim F40 \\sim F41 \\sim F42 \\sim F43 \\sim F43A \\sim
F44 \\sim F44A \\sim F45 \\sim F45A \\sim F46 \\sim F47 \\sim F48 \\sim C423
\\sim C531 \\sim C516 \\sim C507 \\sim C523 \\sim C90 \\sim Cl92 \\sim Cl91:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C230) \\sim Ueq, Uanis(C229) \\sim Ueq, Uanis(C228) \\sim Ueq,
Uanis(C227) \\sim Ueq, Uanis(C226) \\sim Ueq, Uanis(C225) \\sim Ueq,
Uanis(C224) \\sim Ueq, Uanis(C223) \\sim Ueq, Uanis(C222) \\sim Ueq,
Uanis(C221) \\sim Ueq, Uanis(C220) \\sim Ueq, Uanis(C219) \\sim Ueq,
Uanis(C218) \\sim Ueq, Uanis(C217) \\sim Ueq, Uanis(C130) \\sim Ueq,
Uanis(C129) \\sim Ueq, Uanis(C328) \\sim Ueq, Uanis(C327) \\sim Ueq,
Uanis(C128) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C326) \\sim Ueq, Uanis(C325) \\sim Ueq, Uanis(C125) \\sim Ueq,
Uanis(C124) \\sim Ueq, Uanis(C324) \\sim Ueq, Uanis(C123) \\sim Ueq,
Uanis(C323) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C322) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C321) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C320) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C319) \\sim Ueq,
Uanis(C318) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(F1)
\\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq,
Uanis(F4A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6)
\\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq,
Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11)
\\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F12A) \\sim Ueq,
Uanis(F13) \\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F14A)
\\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F16) \\sim Ueq,
Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20)
\\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F22A) \\sim Ueq,
Uanis(F23) \\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F24A)
\\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F25A) \\sim Ueq, Uanis(F26) \\sim Ueq,
Uanis(F26A) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F27A) \\sim Ueq, Uanis(F28)
\\sim Ueq, Uanis(F29) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F31) \\sim Ueq,
Uanis(F32) \\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(F34) \\sim Ueq, Uanis(F34A)
\\sim Ueq, Uanis(F35) \\sim Ueq, Uanis(F35A) \\sim Ueq, Uanis(F36) \\sim Ueq,
Uanis(F36A) \\sim Ueq, Uanis(F37) \\sim Ueq, Uanis(F37A) \\sim Ueq, Uanis(F38)
\\sim Ueq, Uanis(F38A) \\sim Ueq, Uanis(F39) \\sim Ueq, Uanis(F39A) \\sim Ueq,
Uanis(F40) \\sim Ueq, Uanis(F41) \\sim Ueq, Uanis(F42) \\sim Ueq, Uanis(F43)
\\sim Ueq, Uanis(F43A) \\sim Ueq, Uanis(F44) \\sim Ueq, Uanis(F44A) \\sim Ueq,
Uanis(F45) \\sim Ueq, Uanis(F45A) \\sim Ueq, Uanis(F46) \\sim Ueq, Uanis(F47)
\\sim Ueq, Uanis(F48) \\sim Ueq, Uanis(C423) \\sim Ueq, Uanis(C531) \\sim Ueq,
Uanis(C516) \\sim Ueq, Uanis(C507) \\sim Ueq, Uanis(C523) \\sim Ueq, Uanis(C90)
\\sim Ueq, Uanis(Cl92) \\sim Ueq, Uanis(Cl91) \\sim Ueq: with sigma of 0.007
and sigma for terminal atoms of 0.014
Uanis(C328) = Uanis(C128)
Uanis(C127) = Uanis(C327)
Uanis(C126) = Uanis(C326)
Uanis(C325) = Uanis(C125)
Uanis(C324) = Uanis(C124)
Uanis(C123) = Uanis(C323)
Uanis(C322) = Uanis(C122)
Uanis(C321) = Uanis(C121)
Uanis(C120) = Uanis(C320)
Uanis(C119) = Uanis(C319)
Uanis(C318) = Uanis(C118)
4. Others
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(2)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(3)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(3)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(4)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(4)
 Sof(F25A)=Sof(F26A)=Sof(F27A)=1-FVAR(5)
 Sof(F25)=Sof(F26)=Sof(F27)=FVAR(5)
 Sof(F37A)=Sof(F38A)=Sof(F39A)=1-FVAR(6)
 Sof(F37)=Sof(F38)=Sof(F39)=FVAR(6)
 Sof(F43A)=Sof(F44A)=Sof(F45A)=1-FVAR(7)
 Sof(F43)=Sof(F44)=Sof(F45)=FVAR(7)
 Sof(H11U)=Sof(H11V)=Sof(C318)=Sof(H31A)=Sof(H31B)=Sof(C320)=Sof(H32A)=
 Sof(H32B)=Sof(C321)=Sof(H32C)=Sof(H32D)=Sof(C322)=Sof(H32E)=Sof(H32F)=
 Sof(C323)=Sof(H32G)=Sof(H32H)=Sof(C324)=Sof(H32I)=Sof(H32J)=Sof(C325)=
 Sof(H32K)=Sof(H32L)=Sof(C326)=Sof(H32M)=Sof(H32N)=Sof(C327)=Sof(H32O)=
 Sof(H32P)=Sof(C328)=Sof(H32Q)=Sof(H32R)=Sof(H12C)=Sof(H12D)=Sof(C319)=
 Sof(H31C)=Sof(H31D)=1-FVAR(8)
 Sof(H11S)=Sof(H11T)=Sof(C119)=Sof(H11W)=Sof(H11X)=Sof(H12A)=Sof(H12B)=
 Sof(C123)=Sof(H12E)=Sof(H12F)=Sof(C121)=Sof(H12G)=Sof(H12H)=Sof(C128)=
 Sof(H12I)=Sof(H12J)=Sof(C124)=Sof(H12K)=Sof(H12L)=Sof(C118)=Sof(H11Y)=Sof(H)=
 Sof(C120)=Sof(H12M)=Sof(H12N)=Sof(C122)=Sof(H12O)=Sof(H12P)=Sof(C127)=
 Sof(H12Q)=Sof(H12R)=Sof(C126)=Sof(H12S)=Sof(H12T)=Sof(C125)=Sof(H12U)=
 Sof(H12V)=FVAR(8)
 Fixed Sof: F34(0.5) F34A(0.5) F35(0.5) F35A(0.5) F36(0.5) F36A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C117(H11U,H11V), C117(H11S,H11T), C318(H31A,H31B), C119(H11W,H11X), C320(H32A,
 H32B), C321(H32C,H32D), C322(H32E,H32F), C323(H32G,H32H), C324(H32I,H32J),
 C325(H32K,H32L), C326(H32M,H32N), C327(H32O,H32P), C328(H32Q,H32R), C129(H12C,
 H12D), C129(H12A,H12B), C130(H13A,H13B), C217(H21S,H21T), C218(H21U,H21V),
 C219(H21W,H21X), C220(H22A,H22B), C221(H22C,H22D), C222(H22E,H22F), C223(H22G,
 H22H), C224(H22I,H22J), C225(H22K,H22L), C226(H22M,H22N), C227(H22O,H22P),
 C228(H22Q,H22R), C229(H22S,H22T), C230(H23A,H23B), C90(H90A,H90B), C123(H12E,
 H12F), C121(H12G,H12H), C128(H12I,H12J), C124(H12K,H12L), C118(H11Y,H),
 C120(H12M,H12N), C319(H31C,H31D), C122(H12O,H12P), C127(H12Q,H12R), C126(H12S,
 H12T), C125(H12U,H12V)
5.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105), C203(H203), C204(H204), C205(H205),
 C402(H402), C404(H404), C406(H406), C410(H410), C412(H412), C414(H414),
 C418(H418), C420(H420), C422(H422), C426(H426), C428(H428), C430(H430),
 C502(H502), C504(H504), C506(H506), C510(H510), C512(H512), C514(H514),
 C518(H518), C520(H520), C522(H522), C526(H526), C528(H528), C530(H530)
5.c Idealised Me refined as rotating group:
 C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C114(H11J,
 H11K,H11L), C115(H11M,H11N,H11O), C116(H11P,H11Q,H11R), C210(H21A,H21B,H21C),
 C211(H21D,H21E,H21F), C212(H21G,H21H,H21I), C214(H21J,H21K,H21L), C215(H21M,
 H21N,H21O), C216(H21P,H21Q,H21R)
;
_shelx_res_checksum              50594
_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 3.880
_oxdiff_exptl_absorpt_empirical_full_min 0.495