A shape changing tandem Rh(CNC) catalyst: preparation of bicyclo[4.2.0]octa-1,5,7-trienes from terminal aryl alkynes.
Storey, Caroline M.; Kalpokas, Audrius; Gyton, Matthew R.; Krämer, Tobias; Chaplin, Adrian B.; Chemical science 11 (2020) 2051–2057; doi:10.1039/c9sc06153c

data_1557122
_publ_section_title
;
 A shape changing tandem Rh(CNC) catalyst: preparation of
 bicyclo[4.2.0]octa-1,5,7-trienes from terminal aryl alkynes.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2051
_journal_page_last               2057
_journal_paper_doi               10.1039/c9sc06153c
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety
'C33 H31 N5 O Rh, 0.5(C6 H4 F2), C32 H12 B F24'
_chemical_formula_sum            'C68 H45 B F25 N5 O Rh'
_chemical_formula_weight         1536.81
_chemical_melting_point          ?
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-04-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-04 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.7652(5)
_cell_angle_beta                 97.9088(5)
_cell_angle_gamma                106.6364(5)
_cell_formula_units_Z            4
_cell_length_a                   13.01044(8)
_cell_length_b                   20.05043(13)
_cell_length_c                   26.99316(16)
_cell_measurement_reflns_used    133202
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4890
_cell_measurement_theta_min      2.7220
_cell_volume                     6672.31(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_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    1.50    --  -41.82 -37.00   0.00   99
  2  \w   -114.00 -14.00   1.00    1.50    --  -41.82 -57.00 120.00  100
  3  \w    -74.00  34.00   1.00    1.50    --  -41.82  77.00-120.00  108
  4  \w      1.00  83.00   1.00    1.50    --   41.82 -99.00   0.00   82
  5  \w      9.00 118.00   1.00    1.50    --   41.82  77.00 120.00  109
  6  \w     34.00 118.00   1.00    6.00    --  107.00-125.00-150.00   84
  7  \w     78.00 178.00   1.00    6.00    --  107.00  61.00  30.00  100
  8  \w     78.00 178.00   1.00    6.00    --  107.00  61.00-150.00  100
  9  \w     78.00 178.00   1.00    6.00    --  107.00  61.00 -30.00  100
 10  \w     34.00 118.00   1.00    6.00    --  107.00-125.00 120.00   84
 11  \w     34.00 118.00   1.00    6.00    --  107.00-125.00 -30.00   84
 12  \w     78.00 178.00   1.00    6.00    --  107.00  61.00   0.00  100
 13  \w     34.00 118.00   1.00    6.00    --  107.00-125.00-180.00   84
 14  \w     81.00 178.00   1.00    6.00    --  107.00  45.00 -90.00   97
 15  \w     34.00 118.00   1.00    6.00    --  107.00-125.00 150.00   84
 16  \w     34.00 118.00   1.00    6.00    --  107.00-125.00-120.00   84
 17  \w     81.00 178.00   1.00    6.00    --  107.00  45.00 -60.00   97
 18  \w     34.00 118.00   1.00    6.00    --  107.00-125.00  30.00   84
 19  \w     24.00 110.00   1.00    6.00    --  107.00 -94.00  30.00   86
 20  \w     34.00 118.00   1.00    6.00    --  107.00-125.00 -60.00   84
 21  \w     31.00 140.00   1.00    6.00    --  107.00 -77.00 -60.00  109
 22  \w     31.00 140.00   1.00    6.00    --  107.00 -77.00-150.00  109
 23  \w     34.00 133.00   1.00    6.00    --  107.00 -45.00  60.00   99
 24  \w     94.00 178.00   1.00    6.00    --  107.00 125.00  90.00   84
 25  \w     94.00 178.00   1.00    6.00    --  107.00 125.00   0.00   84
 26  \w     34.00 133.00   1.00    6.00    --  107.00 -45.00   0.00   99
 27  \w   -118.00  -9.00   1.00    1.50    --  -41.82 -77.00 -90.00  109
 28  \w   -118.00  -9.00   1.00    1.50    --  -41.82 -77.00-150.00  109
 29  \w   -118.00  -9.00   1.00    1.50    --  -41.82 -77.00   0.00  109
 30  \w   -118.00  -9.00   1.00    1.50    --  -41.82 -77.00  90.00  109
 31  \w      1.00  83.00   1.00    1.50    --   41.82 -99.00  60.00   82
 32  \w    -33.00  66.00   1.00    1.50    --   41.82 -37.00  60.00   99
 33  \w     81.00 178.00   1.00    6.00    --  107.00  45.00 120.00   97
 34  \w     78.00 178.00   1.00    6.00    --  107.00  61.00  90.00  100
 35  \w     74.00 178.00   1.00    6.00    --  107.00  77.00-150.00  104
 36  \w     74.00 178.00   1.00    6.00    --  107.00  77.00-180.00  104
 37  \w     78.00 178.00   1.00    6.00    --  107.00  61.00-180.00  100
 38  \w     78.00 178.00   1.00    6.00    --  107.00  61.00 -60.00  100
 39  \w     74.00 178.00   1.00    6.00    --  107.00  77.00  30.00  104
 40  \w     74.00 178.00   1.00    6.00    --  107.00  77.00  90.00  104
 41  \w     74.00 178.00   1.00    6.00    --  107.00  77.00 120.00  104
 42  \w     74.00 178.00   1.00    6.00    --  107.00  77.00 -60.00  104
 43  \w     74.00 178.00   1.00    6.00    --  107.00  77.00 -30.00  104
 44  \w     74.00 178.00   1.00    6.00    --  107.00  77.00  60.00  104
 45  \w     74.00 178.00   1.00    6.00    --  107.00  77.00   0.00  104
 46  \w     78.00 178.00   1.00    6.00    --  107.00  61.00-120.00  100
 47  \w     78.00 178.00   1.00    6.00    --  107.00  61.00 120.00  100
 48  \w     78.00 178.00   1.00    6.00    --  107.00  61.00  60.00  100
 49  \w     78.00 178.00   1.00    6.00    --  107.00  61.00 -90.00  100
 50  \w     74.00 178.00   1.00    6.00    --  107.00  77.00 150.00  104
 51  \w   -116.00 -38.00   1.00    1.50    --  -41.82 -37.00-150.00   78
;
_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      -0.1090197000
_diffrn_orient_matrix_UB_12      -0.0409292000
_diffrn_orient_matrix_UB_13      0.0157064000
_diffrn_orient_matrix_UB_21      0.0267234000
_diffrn_orient_matrix_UB_22      -0.0688896000
_diffrn_orient_matrix_UB_23      -0.0087428000
_diffrn_orient_matrix_UB_31      0.0548951000
_diffrn_orient_matrix_UB_32      0.0054374000
_diffrn_orient_matrix_UB_33      0.0548386000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            208069
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.075
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         6.421
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.26a (Rigaku Oxford Diffraction, 2018)
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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3084
_exptl_crystal_recrystallization_method
'Crystals grown from 1,2-F2C6H4-hexane at 293 K'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2237
_refine_ls_number_reflns         25285
_refine_ls_number_restraints     1785
_refine_ls_restrained_S_all      1.369
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+6.3563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24149
_reflns_number_total             25285
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc06153c3.cif
_cod_data_source_block           0457abc18s
_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 

 Adding full bibliography for 1557116--1557122.cif.

 Adding full bibliography for 1557116--1557122.cif.
;
_cod_database_code               1557122
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C407-F401 \\sim C407-F402 \\sim C407-F403 \\sim C407-F501 \\sim C407-F502
\\sim C407-F503
 with sigma of 0.01
 F401-F402 \\sim F402-F403 \\sim F403-F401 \\sim F501-F502 \\sim F502-F503
\\sim F503-F501
 with sigma of 0.01
 C403-F401 \\sim C403-F402 \\sim C403-F403 \\sim C403-F501 \\sim C403-F502
\\sim C403-F503
 with sigma of 0.01
 C408-F404 \\sim C408-F405 \\sim C408-F406 \\sim C408-F504 \\sim C408-F505
\\sim C408-F506
 with sigma of 0.01
 F404-F405 \\sim F405-F406 \\sim F406-F404 \\sim F504-F505 \\sim F505-F506
\\sim F506-F504
 with sigma of 0.01
 C405-F404 \\sim C405-F405 \\sim C405-F406 \\sim C405-F504 \\sim C405-F505
\\sim C405-F506
 with sigma of 0.01
 C415-F407 \\sim C415-F408 \\sim C415-F409 \\sim C415-F507 \\sim C415-F508
\\sim C415-F509
 with sigma of 0.01
 F407-F408 \\sim F408-F409 \\sim F409-F407 \\sim F507-F508 \\sim F508-F509
\\sim F509-F507
 with sigma of 0.01
 C411-F407 \\sim C411-F408 \\sim C411-F409 \\sim C411-F507 \\sim C411-F508
\\sim C411-F509
 with sigma of 0.01
 C416-F410 \\sim C416-F411 \\sim C416-F412 \\sim C416-F510 \\sim C416-F511
\\sim C416-F512
 with sigma of 0.01
 F410-F411 \\sim F411-F412 \\sim F412-F410 \\sim F510-F511 \\sim F511-F512
\\sim F512-F510
 with sigma of 0.01
 C413-F410 \\sim C413-F411 \\sim C413-F412 \\sim C413-F510 \\sim C413-F511
\\sim C413-F512
 with sigma of 0.01
 C423-F413 \\sim C423-F414 \\sim C423-F415 \\sim C423-F513 \\sim C423-F514
\\sim C423-F515
 with sigma of 0.01
 F413-F414 \\sim F414-F415 \\sim F415-F413 \\sim F513-F514 \\sim F514-F515
\\sim F515-F513
 with sigma of 0.01
 C419-F413 \\sim C419-F414 \\sim C419-F415 \\sim C419-F513 \\sim C419-F514
\\sim C419-F515
 with sigma of 0.01
 C424-F416 \\sim C424-F417 \\sim C424-F418 \\sim C424-F516 \\sim C424-F517
\\sim C424-F518
 with sigma of 0.01
 F416-F417 \\sim F417-F418 \\sim F418-F416 \\sim F516-F517 \\sim F517-F518
\\sim F518-F516
 with sigma of 0.01
 C421-F416 \\sim C421-F417 \\sim C421-F418 \\sim C421-F516 \\sim C421-F517
\\sim C421-F518
 with sigma of 0.01
 C431-F419 \\sim C431-F420 \\sim C431-F421 \\sim C431-F519 \\sim C431-F520
\\sim C431-F521
 with sigma of 0.01
 F419-F420 \\sim F420-F421 \\sim F421-F419 \\sim F519-F520 \\sim F520-F521
\\sim F521-F519
 with sigma of 0.01
 C427-F419 \\sim C427-F420 \\sim C427-F421 \\sim C427-F519 \\sim C427-F520
\\sim C427-F521
 with sigma of 0.01
 C432-F422 \\sim C432-F423 \\sim C432-F424 \\sim C432-F522 \\sim C432-F523
\\sim C432-F524
 with sigma of 0.01
 F422-F423 \\sim F423-F424 \\sim F424-F422 \\sim F522-F523 \\sim F523-F524
\\sim F524-F522
 with sigma of 0.01
 C429-F422 \\sim C429-F423 \\sim C429-F424 \\sim C429-F522 \\sim C429-F523
\\sim C429-F524
 with sigma of 0.01
 C607-F601 \\sim C607-F602 \\sim C607-F603 \\sim C607-F701 \\sim C607-F702
\\sim C607-F703
 with sigma of 0.01
 F601-F602 \\sim F602-F603 \\sim F603-F601 \\sim F701-F702 \\sim F702-F703
\\sim F703-F701
 with sigma of 0.01
 C603-F601 \\sim C603-F602 \\sim C603-F603 \\sim C603-F701 \\sim C603-F702
\\sim C603-F703
 with sigma of 0.01
 C608-F604 \\sim C608-F605 \\sim C608-F606 \\sim C608-F704 \\sim C608-F705
\\sim C608-F706
 with sigma of 0.01
 F604-F605 \\sim F605-F606 \\sim F606-F604 \\sim F704-F705 \\sim F705-F706
\\sim F706-F704
 with sigma of 0.01
 C605-F604 \\sim C605-F605 \\sim C605-F606 \\sim C605-F704 \\sim C605-F705
\\sim C605-F706
 with sigma of 0.01
 C616-F610 \\sim C616-F611 \\sim C616-F612 \\sim C616-F710 \\sim C616-F711
\\sim C616-F712
 with sigma of 0.01
 F610-F611 \\sim F611-F612 \\sim F612-F610 \\sim F710-F711 \\sim F711-F712
\\sim F712-F710
 with sigma of 0.01
 C613-F610 \\sim C613-F611 \\sim C613-F612 \\sim C613-F710 \\sim C613-F711
\\sim C613-F712
 with sigma of 0.01
 C623-F613 \\sim C623-F614 \\sim C623-F615 \\sim C623-F713 \\sim C623-F714
\\sim C623-F715
 with sigma of 0.01
 F613-F614 \\sim F614-F615 \\sim F615-F613 \\sim F713-F714 \\sim F714-F715
\\sim F715-F713
 with sigma of 0.01
 C619-F613 \\sim C619-F614 \\sim C619-F615 \\sim C619-F713 \\sim C619-F714
\\sim C619-F715
 with sigma of 0.01
 C624-F616 \\sim C624-F617 \\sim C624-F618 \\sim C624-F716 \\sim C624-F717
\\sim C624-F718
 with sigma of 0.01
 F616-F617 \\sim F617-F618 \\sim F618-F616 \\sim F716-F717 \\sim F717-F718
\\sim F718-F716
 with sigma of 0.01
 C621-F616 \\sim C621-F617 \\sim C621-F618 \\sim C621-F716 \\sim C621-F717
\\sim C621-F718
 with sigma of 0.01
 C631-F619 \\sim C631-F620 \\sim C631-F621 \\sim C631-F719 \\sim C631-F720
\\sim C631-F721
 with sigma of 0.01
 F619-F620 \\sim F620-F621 \\sim F621-F619 \\sim F719-F720 \\sim F720-F721
\\sim F721-F719
 with sigma of 0.01
 C627-F619 \\sim C627-F620 \\sim C627-F621 \\sim C627-F719 \\sim C627-F720
\\sim C627-F721
 with sigma of 0.01
 C632-F622 \\sim C632-F623 \\sim C632-F624 \\sim C632-F722 \\sim C632-F723
\\sim C632-F724
 with sigma of 0.01
 F622-F623 \\sim F623-F624 \\sim F624-F622 \\sim F722-F723 \\sim F723-F724
\\sim F724-F722
 with sigma of 0.01
 C629-F622 \\sim C629-F623 \\sim C629-F624 \\sim C629-F722 \\sim C629-F723
\\sim C629-F724
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F96 \\sim F97 \\sim F401 \\sim F402 \\sim F403 \\sim F404 \\sim F405 \\sim F406
\\sim F407 \\sim F408 \\sim F409 \\sim F410 \\sim F411 \\sim F412 \\sim F413
\\sim F414 \\sim F415 \\sim F416 \\sim F417 \\sim F418 \\sim F419 \\sim F420
\\sim F421 \\sim F422 \\sim F423 \\sim F424 \\sim F501 \\sim F502 \\sim F503
\\sim F504 \\sim F505 \\sim F506 \\sim F507 \\sim F508 \\sim F509 \\sim F510
\\sim F511 \\sim F512 \\sim F513 \\sim F514 \\sim F515 \\sim F516 \\sim F517
\\sim F518 \\sim F519 \\sim F520 \\sim F521 \\sim F522 \\sim F523 \\sim F524
\\sim F601 \\sim F602 \\sim F603 \\sim F604 \\sim F605 \\sim F606 \\sim F607
\\sim F608 \\sim F609 \\sim F610 \\sim F611 \\sim F612 \\sim F613 \\sim F614
\\sim F615 \\sim F616 \\sim F617 \\sim F618 \\sim F619 \\sim F620 \\sim F621
\\sim F622 \\sim F623 \\sim F624 \\sim F701 \\sim F702 \\sim F703 \\sim F704
\\sim F705 \\sim F706 \\sim F710 \\sim F711 \\sim F712 \\sim F713 \\sim F714
\\sim F715 \\sim F716 \\sim F717 \\sim F718 \\sim F719 \\sim F720 \\sim F721
\\sim F722 \\sim F723 \\sim F724: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F96) \\sim Ueq, Uanis(F97) \\sim Ueq, Uanis(F401) \\sim Ueq, Uanis(F402)
\\sim Ueq, Uanis(F403) \\sim Ueq, Uanis(F404) \\sim Ueq, Uanis(F405) \\sim Ueq,
Uanis(F406) \\sim Ueq, Uanis(F407) \\sim Ueq, Uanis(F408) \\sim Ueq,
Uanis(F409) \\sim Ueq, Uanis(F410) \\sim Ueq, Uanis(F411) \\sim Ueq,
Uanis(F412) \\sim Ueq, Uanis(F413) \\sim Ueq, Uanis(F414) \\sim Ueq,
Uanis(F415) \\sim Ueq, Uanis(F416) \\sim Ueq, Uanis(F417) \\sim Ueq,
Uanis(F418) \\sim Ueq, Uanis(F419) \\sim Ueq, Uanis(F420) \\sim Ueq,
Uanis(F421) \\sim Ueq, Uanis(F422) \\sim Ueq, Uanis(F423) \\sim Ueq,
Uanis(F424) \\sim Ueq, Uanis(F501) \\sim Ueq, Uanis(F502) \\sim Ueq,
Uanis(F503) \\sim Ueq, Uanis(F504) \\sim Ueq, Uanis(F505) \\sim Ueq,
Uanis(F506) \\sim Ueq, Uanis(F507) \\sim Ueq, Uanis(F508) \\sim Ueq,
Uanis(F509) \\sim Ueq, Uanis(F510) \\sim Ueq, Uanis(F511) \\sim Ueq,
Uanis(F512) \\sim Ueq, Uanis(F513) \\sim Ueq, Uanis(F514) \\sim Ueq,
Uanis(F515) \\sim Ueq, Uanis(F516) \\sim Ueq, Uanis(F517) \\sim Ueq,
Uanis(F518) \\sim Ueq, Uanis(F519) \\sim Ueq, Uanis(F520) \\sim Ueq,
Uanis(F521) \\sim Ueq, Uanis(F522) \\sim Ueq, Uanis(F523) \\sim Ueq,
Uanis(F524) \\sim Ueq, Uanis(F601) \\sim Ueq, Uanis(F602) \\sim Ueq,
Uanis(F603) \\sim Ueq, Uanis(F604) \\sim Ueq, Uanis(F605) \\sim Ueq,
Uanis(F606) \\sim Ueq, Uanis(F607) \\sim Ueq, Uanis(F608) \\sim Ueq,
Uanis(F609) \\sim Ueq, Uanis(F610) \\sim Ueq, Uanis(F611) \\sim Ueq,
Uanis(F612) \\sim Ueq, Uanis(F613) \\sim Ueq, Uanis(F614) \\sim Ueq,
Uanis(F615) \\sim Ueq, Uanis(F616) \\sim Ueq, Uanis(F617) \\sim Ueq,
Uanis(F618) \\sim Ueq, Uanis(F619) \\sim Ueq, Uanis(F620) \\sim Ueq,
Uanis(F621) \\sim Ueq, Uanis(F622) \\sim Ueq, Uanis(F623) \\sim Ueq,
Uanis(F624) \\sim Ueq, Uanis(F701) \\sim Ueq, Uanis(F702) \\sim Ueq,
Uanis(F703) \\sim Ueq, Uanis(F704) \\sim Ueq, Uanis(F705) \\sim Ueq,
Uanis(F706) \\sim Ueq, Uanis(F710) \\sim Ueq, Uanis(F711) \\sim Ueq,
Uanis(F712) \\sim Ueq, Uanis(F713) \\sim Ueq, Uanis(F714) \\sim Ueq,
Uanis(F715) \\sim Ueq, Uanis(F716) \\sim Ueq, Uanis(F717) \\sim Ueq,
Uanis(F718) \\sim Ueq, Uanis(F719) \\sim Ueq, Uanis(F720) \\sim Ueq,
Uanis(F721) \\sim Ueq, Uanis(F722) \\sim Ueq, Uanis(F723) \\sim Ueq,
Uanis(F724) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(F504)=Sof(F505)=Sof(F506)=1-FVAR(1)
 Sof(F404)=Sof(F405)=Sof(F406)=FVAR(1)
 Sof(F507)=Sof(F508)=Sof(F509)=1-FVAR(2)
 Sof(F407)=Sof(F408)=Sof(F409)=FVAR(2)
 Sof(F510)=Sof(F511)=Sof(F512)=1-FVAR(3)
 Sof(F410)=Sof(F411)=Sof(F412)=FVAR(3)
 Sof(F513)=Sof(F514)=Sof(F515)=1-FVAR(4)
 Sof(F413)=Sof(F414)=Sof(F415)=FVAR(4)
 Sof(F516)=Sof(F517)=Sof(F518)=1-FVAR(5)
 Sof(F416)=Sof(F417)=Sof(F418)=FVAR(5)
 Sof(F719)=Sof(F720)=Sof(F721)=1-FVAR(6)
 Sof(F619)=Sof(F620)=Sof(F621)=FVAR(6)
 Sof(F722)=Sof(F723)=Sof(F724)=1-FVAR(7)
 Sof(F622)=Sof(F623)=Sof(F624)=FVAR(7)
 Sof(F710)=Sof(F711)=Sof(F712)=1-FVAR(8)
 Sof(F610)=Sof(F611)=Sof(F612)=FVAR(8)
 Sof(F701)=Sof(F702)=Sof(F703)=1-FVAR(9)
 Sof(F601)=Sof(F602)=Sof(F603)=FVAR(9)
 Fixed Sof: F401(0.5) F402(0.5) F403(0.5) F419(0.5) F420(0.5) F421(0.5)
 F422(0.5) F423(0.5) F424(0.5) F501(0.5) F502(0.5) F503(0.5) F519(0.5)
 F520(0.5) F521(0.5) F522(0.5) F523(0.5) F524(0.5) F604(0.5) F605(0.5)
 F606(0.5) F613(0.5) F614(0.5) F615(0.5) F616(0.5) F617(0.5) F618(0.5)
 F704(0.5) F705(0.5) F706(0.5) F713(0.5) F714(0.5) F715(0.5) F716(0.5)
 F717(0.5) F718(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C107(H10A,H10B), C113(H11A,H11B), C4A(H4AA,H4AB),
 C6A(H6AA,H6AB), C207(H20B,H20C), C213(H21A,H21B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C103(H103), C104(H104), C105(H105), C111(H111),
 C112(H112), C117(H117), C118(H118), C10A(H10C), C11A(H11F), C12A(H12D),
 C13A(H13A), C14A(H14A), C16A(H16A), C17A(H17A), C18A(H18A), C19A(H19A),
 C20A(H20A), C203(H203), C204(H204), C205(H205), C211(H211), C212(H212),
 C217(H217), C218(H218), C92(H92), C93(H93), C94(H94), C95(H95), C402(H402),
 C404(H404), C406(H406), C410(H410), C412(H412), C414(H414), C418(H418),
 C420(H420), C422(H422), C426(H426), C428(H428), C430(H430), C602(H602),
 C604(H604), C606(H606), C610(H610), C612(H612), C614(H614), C618(H618),
 C620(H620), C622(H622), C626(H626), C628(H628), C630(H630)
5.c Idealised Me refined as rotating group:
 C119(H11C,H11D,H11E), C120(H12A,H12B,H12C), C219(H21C,H21D,H21E), C220(H22A,
 H22B,H22C)
;
_shelx_res_checksum              12793
_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 2.107
_oxdiff_exptl_absorpt_empirical_full_min 0.768