Reactions of Rh(PNP) pincer complexes with terminal alkynes: homocoupling through a ring or not at all.
Hood, Thomas M.; Chaplin, Adrian B.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16649–16652; doi:10.1039/d0dt03550e

data_7705852
_publ_section_title
;
 Reactions of Rh(PNP) pincer complexes with terminal alkynes: homocoupling
 through a ring or not at all.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16649
_journal_page_last               16652
_journal_paper_doi               10.1039/d0dt03550e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C41 H73 N P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C73 H85 B F24 N P2 Rh'
_chemical_formula_weight         1608.07
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-27 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.53479(12)
_cell_length_b                   20.42808(12)
_cell_length_c                   40.2348(3)
_cell_measurement_reflns_used    45665
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3790
_cell_measurement_theta_min      3.0290
_cell_volume                     15234.11(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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    -87.00  -6.00   1.00    8.00    --  -41.82 125.00 -30.00   81
  2  \w    -87.00  -6.00   1.00    8.00    --  -41.82 125.00  60.00   81
  3  \w   -116.00 -17.00   1.00    8.00    --  -41.82 -37.00-180.00   99
  4  \w     34.00 133.00   1.00   32.00    --  107.00 -45.00-120.00   99
  5  \w     34.00 133.00   1.00   32.00    --  107.00 -45.00   0.00   99
  6  \w     34.00 112.00   1.00   32.00    --  107.00-125.00 -60.00   78
  7  \w     78.00 178.00   1.00   32.00    --  107.00  61.00-150.00  100
  8  \w    103.00 178.00   1.00   32.00    --  107.00  77.00   0.00   75
  9  \w     34.00 112.00   1.00   32.00    --  107.00-125.00   0.00   78
 10  \w    103.00 178.00   1.00   32.00    --  107.00  77.00 120.00   75
 11  \w   -114.00 -14.00   1.00    8.00    --  -41.82 -57.00 -90.00  100
 12  \w   -114.00 -14.00   1.00    8.00    --  -41.82 -57.00   0.00  100
 13  \w   -114.00 -14.00   1.00    8.00    --  -41.82 -57.00  90.00  100
 14  \w     34.00 112.00   1.00   32.00    --  107.00-125.00-150.00   78
 15  \w     81.00 178.00   1.00   32.00    --  107.00  45.00  90.00   97
 16  \w     78.00 103.00   1.00   32.00    --  107.00  61.00 150.00   25
 17  \w     78.00 178.00   1.00   32.00    --  107.00  61.00 -60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0653565000
_diffrn_orient_matrix_UB_12      0.0438308000
_diffrn_orient_matrix_UB_13      0.0080282000
_diffrn_orient_matrix_UB_21      -0.0401190000
_diffrn_orient_matrix_UB_22      0.0595524000
_diffrn_orient_matrix_UB_23      -0.0145053000
_diffrn_orient_matrix_UB_31      -0.0320173000
_diffrn_orient_matrix_UB_32      0.0148284000
_diffrn_orient_matrix_UB_33      0.0345205000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            132439
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.074
_diffrn_reflns_theta_max         70.074
_diffrn_reflns_theta_min         6.376
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.090
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6608
_exptl_crystal_recrystallization_method 'Crystals grown from Et2O-TMS at 243 K'
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.055
_refine_diff_density_max         2.434
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.026(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2317
_refine_ls_number_reflns         28827
_refine_ls_number_restraints     4105
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1103P)^2^+18.8615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1871
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                26614
_reflns_number_total             28827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03550e2.cif
_cod_data_source_block           0557abc19s
_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        15234.12(17)
_cod_database_code               7705852
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.974(9)
 0.026(9)
2. 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
3. Restrained distances
 C2A-C3A = C2B-C3B
 1.258 with sigma of 0.001
 C2A-C4A = C2B-C4B
 1.431 with sigma of 0.001
 C4A-C5A = C4B-C5B
 1.319 with sigma of 0.001
 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
 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
 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
 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
 Rh1A-N201 \\sim Rh1B-N201
 with sigma of 0.01
 C202-C207 \\sim C202-C307 \\sim C206-C208 \\sim C206-C308
 with sigma of 0.01
 P2A-C207 \\sim P3B-C307 \\sim P3A-C208 \\sim P2B-C308
 with sigma of 0.01
 Rh1A-P2A \\sim Rh1B-P2B
 with sigma of 0.01
 Rh1A-P3A \\sim Rh1B-P3B
 with sigma of 0.01
 Rh1A-C3A \\sim Rh1B-C3B
 with sigma of 0.01
 Rh1A-C2A \\sim Rh1B-C2B
 with sigma of 0.01
 P2A-C209 \\sim P3A-C213 \\sim P3B-C309 \\sim P2B-C313
 with sigma of 0.01
 C209-C210 \\sim C209-C211 \\sim C209-C212 \\sim C309-C310 \\sim C309-C311
\\sim C309-C312 \\sim C213-
 C214 \\sim C213-C215 \\sim C213-C216 \\sim C313-C314 \\sim C313-C315 \\sim
C313-C316
 with sigma of 0.01
 C210-C211 \\sim C211-C212 \\sim C212-C210 \\sim C310-C311 \\sim C311-C312
\\sim C312-C310 \\sim C214-
 C215 \\sim C215-C216 \\sim C216-C214 \\sim C314-C315 \\sim C315-C316 \\sim
C316-C314
 with sigma of 0.01
 P2A-C210 \\sim P2A-C211 \\sim P2A-C212 \\sim P3B-C310 \\sim P3B-C311 \\sim
P3B-C312 \\sim P3A-C214 ~
 P3A-C215 \\sim P3A-C216 \\sim P2B-C314 \\sim P2B-C315 \\sim P2B-C316
 with sigma of 0.01
 C3A-C4A \\sim C3B-C4B
 with sigma of 0.01
 C2A-C5A \\sim C2B-C5B
 with sigma of 0.01
 C5A-C10A \\sim C5B-C10B
 with sigma of 0.01
 C4A-C10A \\sim C4B-C10B
 with sigma of 0.01
 C3A-C6A \\sim C3B-C6B
 with sigma of 0.01
 C10A-C11A \\sim C10A-C12A \\sim C10A-C13A \\sim C6A-C7A \\sim C6A-C8A \\sim
C6A-C9A \\sim C10B-C11B ~
 C10B-C12B \\sim C10B-C13B \\sim C6B-C7B \\sim C6B-C8B \\sim C6B-C9B \\sim
C10-C11 \\sim C10-C12 \\sim C10-
 C13 \\sim C10-C11C \\sim C10-C12C \\sim C10-C13C
 with sigma of 0.01
 C11A-C12A \\sim C12A-C13A \\sim C13A-C11A \\sim C7A-C8A \\sim C8A-C9A \\sim
C9A-C7A \\sim C11B-C12B ~
 C12B-C13B \\sim C13B-C11B \\sim C7B-C8B \\sim C8B-C9B \\sim C9B-C7B \\sim
C11-C12 \\sim C12-C13 \\sim C13-
 C11 \\sim C11C-C12C \\sim C12C-C13C \\sim C13C-C11C
 with sigma of 0.01
 C5A-C11A \\sim C5A-C12A \\sim C5A-C13A \\sim C3A-C7A \\sim C3A-C8A \\sim
C3A-C9A \\sim C5B-C11B \\sim C5B-
 C12B \\sim C5B-C13B \\sim C3B-C7B \\sim C3B-C8B \\sim C3B-C9B \\sim C5-C11
\\sim C5-C12 \\sim C5-C13 \\sim C5-
 C11C \\sim C5-C12C \\sim C5-C13C
 with sigma of 0.01
 P3B-C317 \\sim P2A-C217 \\sim P3A-C230 \\sim P2B-C330
 with sigma of 0.01
 C318-C317 \\sim C218-C217 \\sim C319-C318 \\sim C219-C218 \\sim C220-C219
\\sim C319-C220 \\sim C221-
 C220 \\sim C222-C221 \\sim C223-C222 \\sim C224-C223 \\sim C225-C224 \\sim
C226-C225 \\sim C227-C226 ~
 C228-C227 \\sim C229-C228 \\sim C329-C228 \\sim C230-C229 \\sim C330-C329
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Rh1 \\sim P3 \\sim P2 \\sim C2 \\sim N101 \\sim C3 \\sim C113 \\sim C5 \\sim C6
\\sim C10 \\sim C128 \\sim C109 \\sim C119 \\sim C125 \\sim C4 \\sim C129 \\sim
C106 \\sim C107 \\sim C123 \\sim C105 \\sim C122 \\sim C120 \\sim C108 \\sim
C127 \\sim C114 \\sim C115 \\sim C110 \\sim C104 \\sim C126 \\sim C112 \\sim
C121 \\sim C111 \\sim C117 \\sim C103 \\sim C7 \\sim C130 \\sim C102 \\sim C124
\\sim C118 \\sim C11 \\sim C8 \\sim C9 \\sim C116 \\sim C13 \\sim C12 \\sim
C13C \\sim C11C \\sim C12C \\sim Rh1A \\sim N201 \\sim C2A \\sim C3A \\sim P3A
\\sim P2A \\sim C206 \\sim C202 \\sim Rh1B \\sim C4A \\sim C6A \\sim C208 \\sim
C230 \\sim C213 \\sim C207 \\sim C217 \\sim C209 \\sim C205 \\sim C308 \\sim
C203 \\sim C307 \\sim C2B \\sim C3B \\sim P3B \\sim P2B \\sim C5A \\sim C7A
\\sim C9A \\sim C8A \\sim C229 \\sim C216 \\sim C214 \\sim C215 \\sim C218
\\sim C212 \\sim C210 \\sim C211 \\sim C204 \\sim C4B \\sim C6B \\sim C317
\\sim C309 \\sim C330 \\sim C313 \\sim C10A \\sim C228 \\sim C219 \\sim C5B
\\sim C8B \\sim C9B \\sim C7B \\sim C318 \\sim C311 \\sim C312 \\sim C310 \\sim
C329 \\sim C316 \\sim C315 \\sim C314 \\sim C13A \\sim C12A \\sim C11A \\sim
C227 \\sim C220 \\sim C10B \\sim C319 \\sim C226 \\sim C221 \\sim C12B \\sim
C11B \\sim C13B \\sim C225 \\sim C222 \\sim C224 \\sim C223 \\sim C407 \\sim
C415 \\sim C416 \\sim C423 \\sim C424 \\sim C607 \\sim C632 \\sim F611 \\sim
F517 \\sim F607 \\sim F619 \\sim F603 \\sim F703 \\sim F513 \\sim F615 \\sim
F401 \\sim F623 \\sim F402 \\sim F511 \\sim F403 \\sim F515 \\sim F404 \\sim
F601 \\sim F405 \\sim F605 \\sim F406 \\sim F609 \\sim F407 \\sim F613 \\sim
F408 \\sim F617 \\sim F409 \\sim F621 \\sim F410 \\sim F701 \\sim F411 \\sim
F723 \\sim F412 \\sim F512 \\sim F413 \\sim F514 \\sim F414 \\sim F516 \\sim
F415 \\sim F518 \\sim F416 \\sim F602 \\sim F417 \\sim F604 \\sim F418 \\sim
F606 \\sim F419 \\sim F608 \\sim F420 \\sim F610 \\sim F421 \\sim F612 \\sim
F422 \\sim F614 \\sim F423 \\sim F616 \\sim F424 \\sim F618 \\sim F501 \\sim
F620 \\sim F502 \\sim F622 \\sim F503 \\sim F624 \\sim F507 \\sim F702 \\sim
F508 \\sim F722 \\sim F509 \\sim F724 \\sim F510: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(Rh1) \\sim Ueq, Uanis(P3) \\sim Ueq, Uanis(P2) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(N101) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C113) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C128)
\\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C125) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C107)
\\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C122) \\sim Ueq,
Uanis(C120) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C127) \\sim Ueq,
Uanis(C114) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C112) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C117) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C102)
\\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13C) \\sim Ueq, Uanis(C11C) \\sim Ueq,
Uanis(C12C) \\sim Ueq, Uanis(C407) \\sim Ueq, Uanis(C415) \\sim Ueq,
Uanis(C416) \\sim Ueq, Uanis(C423) \\sim Ueq, Uanis(C424) \\sim Ueq,
Uanis(C607) \\sim Ueq, Uanis(C632) \\sim Ueq, Uanis(F611) \\sim Ueq,
Uanis(F517) \\sim Ueq, Uanis(F607) \\sim Ueq, Uanis(F619) \\sim Ueq,
Uanis(F603) \\sim Ueq, Uanis(F703) \\sim Ueq, Uanis(F513) \\sim Ueq,
Uanis(F615) \\sim Ueq, Uanis(F401) \\sim Ueq, Uanis(F623) \\sim Ueq,
Uanis(F402) \\sim Ueq, Uanis(F511) \\sim Ueq, Uanis(F403) \\sim Ueq,
Uanis(F515) \\sim Ueq, Uanis(F404) \\sim Ueq, Uanis(F601) \\sim Ueq,
Uanis(F405) \\sim Ueq, Uanis(F605) \\sim Ueq, Uanis(F406) \\sim Ueq,
Uanis(F609) \\sim Ueq, Uanis(F407) \\sim Ueq, Uanis(F613) \\sim Ueq,
Uanis(F408) \\sim Ueq, Uanis(F617) \\sim Ueq, Uanis(F409) \\sim Ueq,
Uanis(F621) \\sim Ueq, Uanis(F410) \\sim Ueq, Uanis(F701) \\sim Ueq,
Uanis(F411) \\sim Ueq, Uanis(F723) \\sim Ueq, Uanis(F412) \\sim Ueq,
Uanis(F512) \\sim Ueq, Uanis(F413) \\sim Ueq, Uanis(F514) \\sim Ueq,
Uanis(F414) \\sim Ueq, Uanis(F516) \\sim Ueq, Uanis(F415) \\sim Ueq,
Uanis(F518) \\sim Ueq, Uanis(F416) \\sim Ueq, Uanis(F602) \\sim Ueq,
Uanis(F417) \\sim Ueq, Uanis(F604) \\sim Ueq, Uanis(F418) \\sim Ueq,
Uanis(F606) \\sim Ueq, Uanis(F419) \\sim Ueq, Uanis(F608) \\sim Ueq,
Uanis(F420) \\sim Ueq, Uanis(F610) \\sim Ueq, Uanis(F421) \\sim Ueq,
Uanis(F612) \\sim Ueq, Uanis(F422) \\sim Ueq, Uanis(F614) \\sim Ueq,
Uanis(F423) \\sim Ueq, Uanis(F616) \\sim Ueq, Uanis(F424) \\sim Ueq,
Uanis(F618) \\sim Ueq, Uanis(F501) \\sim Ueq, Uanis(F620) \\sim Ueq,
Uanis(F502) \\sim Ueq, Uanis(F622) \\sim Ueq, Uanis(F503) \\sim Ueq,
Uanis(F624) \\sim Ueq, Uanis(F507) \\sim Ueq, Uanis(F702) \\sim Ueq,
Uanis(F508) \\sim Ueq, Uanis(F722) \\sim Ueq, Uanis(F509) \\sim Ueq,
Uanis(F724) \\sim Ueq, Uanis(F510) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(Rh1A) \\sim Ueq, Uanis(N201) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(P3A) \\sim Ueq, Uanis(P2A) \\sim Ueq, Uanis(C206) \\sim Ueq,
Uanis(C202) \\sim Ueq, Uanis(Rh1B) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(C208) \\sim Ueq, Uanis(C230) \\sim Ueq, Uanis(C213) \\sim Ueq,
Uanis(C207) \\sim Ueq, Uanis(C217) \\sim Ueq, Uanis(C209) \\sim Ueq,
Uanis(C205) \\sim Ueq, Uanis(C308) \\sim Ueq, Uanis(C203) \\sim Ueq,
Uanis(C307) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(P3B)
\\sim Ueq, Uanis(P2B) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C7A) \\sim Ueq,
Uanis(C9A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C229) \\sim Ueq, Uanis(C216)
\\sim Ueq, Uanis(C214) \\sim Ueq, Uanis(C215) \\sim Ueq, Uanis(C218) \\sim Ueq,
Uanis(C212) \\sim Ueq, Uanis(C210) \\sim Ueq, Uanis(C211) \\sim Ueq,
Uanis(C204) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C317)
\\sim Ueq, Uanis(C309) \\sim Ueq, Uanis(C330) \\sim Ueq, Uanis(C313) \\sim Ueq,
Uanis(C10A) \\sim Ueq, Uanis(C228) \\sim Ueq, Uanis(C219) \\sim Ueq, Uanis(C5B)
\\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C7B) \\sim Ueq,
Uanis(C318) \\sim Ueq, Uanis(C311) \\sim Ueq, Uanis(C312) \\sim Ueq,
Uanis(C310) \\sim Ueq, Uanis(C329) \\sim Ueq, Uanis(C316) \\sim Ueq,
Uanis(C315) \\sim Ueq, Uanis(C314) \\sim Ueq, Uanis(C13A) \\sim Ueq,
Uanis(C12A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C227) \\sim Ueq,
Uanis(C220) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C319) \\sim Ueq,
Uanis(C226) \\sim Ueq, Uanis(C221) \\sim Ueq, Uanis(C12B) \\sim Ueq,
Uanis(C11B) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C225) \\sim Ueq,
Uanis(C222) \\sim Ueq, Uanis(C224) \\sim Ueq, Uanis(C223) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Rh1A) = Uanis(Rh1B)
Uanis(P2A) = Uanis(P3B)
Uanis(P3A) = Uanis(P2B)
Uanis(F622) = Uanis(F722)
Uanis(F623) = Uanis(F723)
Uanis(F624) = Uanis(F724)
5. Others
 Sof(Rh1B)=Sof(P2B)=Sof(P3B)=Sof(C318)=Sof(H31A)=Sof(H31B)=Sof(C310)=Sof(H31C)=
 Sof(H31D)=Sof(H31E)=Sof(C314)=Sof(H31F)=Sof(H31G)=Sof(H31H)=Sof(H22G)=
 Sof(H22H)=Sof(H22M)=Sof(H22N)=Sof(C308)=Sof(H30A)=Sof(H30B)=Sof(C312)=
 Sof(H31I)=Sof(H31J)=Sof(H31K)=Sof(C316)=Sof(H31L)=Sof(H31M)=Sof(H31N)=
 Sof(C329)=Sof(H32A)=Sof(H32B)=Sof(C307)=Sof(H30C)=Sof(H30D)=Sof(C309)=
 Sof(C311)=Sof(H31O)=Sof(H31P)=Sof(H31Q)=Sof(C313)=Sof(C315)=Sof(H31R)=
 Sof(H31S)=Sof(H31T)=Sof(C317)=Sof(H31U)=Sof(H31V)=Sof(C319)=Sof(H31W)=
 Sof(H31X)=Sof(C330)=Sof(H33A)=Sof(H33B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=Sof(C8B)=
 Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=
 Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12B)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(Rh1A)=Sof(P2A)=Sof(P3A)=Sof(C218)=Sof(H21A)=Sof(H21B)=Sof(C230)=Sof(H23A)=
 Sof(H23B)=Sof(H22E)=Sof(H22F)=Sof(H22K)=Sof(H22L)=Sof(C217)=Sof(H21C)=
 Sof(H21D)=Sof(C219)=Sof(H21E)=Sof(H21F)=Sof(C229)=Sof(H22W)=Sof(H22X)=
 Sof(C207)=Sof(H20A)=Sof(H20B)=Sof(C208)=Sof(H20C)=Sof(H20D)=Sof(C209)=
 Sof(C210)=Sof(H21G)=Sof(H21H)=Sof(H21I)=Sof(C211)=Sof(H21J)=Sof(H21K)=
 Sof(H21L)=Sof(C212)=Sof(H21M)=Sof(H21N)=Sof(H21O)=Sof(C213)=Sof(C214)=
 Sof(H21P)=Sof(H21Q)=Sof(H21R)=Sof(C215)=Sof(H21S)=Sof(H21T)=Sof(H21U)=
 Sof(C216)=Sof(H21V)=Sof(H21W)=Sof(H21X)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=
 Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12A)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 Sof(C11C)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C12C)=Sof(H12J)=Sof(H12K)=
 Sof(H12L)=Sof(C13C)=Sof(H13J)=Sof(H13K)=Sof(H13L)=1-FVAR(2)
 Sof(C11)=Sof(H11G)=Sof(H11H)=Sof(H11I)=Sof(C12)=Sof(H12G)=Sof(H12H)=Sof(H12I)=
 Sof(C13)=Sof(H13G)=Sof(H13H)=Sof(H13I)=FVAR(2)
 Sof(F517)=Sof(F516)=Sof(F518)=1-FVAR(3)
 Sof(F416)=Sof(F417)=Sof(F418)=FVAR(3)
 Sof(F507)=Sof(F508)=Sof(F509)=1-FVAR(4)
 Sof(F407)=Sof(F408)=Sof(F409)=FVAR(4)
 Sof(F501)=Sof(F502)=Sof(F503)=1-FVAR(5)
 Sof(F401)=Sof(F402)=Sof(F403)=FVAR(5)
 Sof(F513)=Sof(F515)=Sof(F514)=1-FVAR(6)
 Sof(F413)=Sof(F414)=Sof(F415)=FVAR(6)
 Sof(F723)=Sof(F722)=Sof(F724)=1-FVAR(7)
 Sof(F623)=Sof(F622)=Sof(F624)=FVAR(7)
 Sof(F703)=Sof(F701)=Sof(F702)=1-FVAR(8)
 Sof(F603)=Sof(F601)=Sof(F602)=FVAR(8)
 Fixed Sof: F511(0.5) F410(0.5) F411(0.5) F412(0.5) F512(0.5) F510(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C107(H10A,H10B), C108(H10C,H10D), C117(H11,HD), C118(H0AA,HE), C119(H1AA,HF),
 C120(H12M,H12N), C121(H12O,H12P), C122(H12Q,H12R), C123(H12S,H12T), C124(H12U,
 H12V), C125(H12W,H12X), C126(H12Y,HG), C127(H12Z,HH), C128(H12,HI), C129(H2AA,
 HJ), C130(H13M,H13N), C318(H31A,H31B), C226(H22A,H22B), C218(H21A,H21B),
 C222(H22C,H22D), C230(H23A,H23B), C220(H22G,H22H), C220(H22E,H22F), C224(H22I,
 H22J), C228(H22K,H22L), C228(H22M,H22N), C308(H30A,H30B), C329(H32A,H32B),
 C217(H21C,H21D), C219(H21E,H21F), C221(H22O,H22P), C223(H22Q,H22R), C225(H22S,
 H22T), C227(H22U,H22V), C229(H22W,H22X), C307(H30C,H30D), C207(H20A,H20B),
 C208(H20C,H20D), C317(H31U,H31V), C319(H31W,H31X), C330(H33A,H33B)
6.b Me refined with riding coordinates:
 C11(H11G,H11H,H11I), C11C(H11J,H11K,H11L), C12(H12G,H12H,H12I), C12C(H12J,
 H12K,H12L), C13(H13G,H13H,H13I), C13C(H13J,H13K,H13L)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C103(H103), C104(H104), C105(H105), C205(H205), C204(H204),
 C203(H203), C410(H410), C412(H412), C414(H414), C418(H418), C420(H420),
 C422(H422), C426(H426), C428(H428), C430(H430), C602(H602), C604(H604),
 C402(H402), C404(H404), C406(H406), C4A(H4A), C4B(H4B), C5A(H5A), C5B(H5B),
 C606(H606), C610(H610), C612(H612), C614(H614), C618(H618), C620(H620),
 C622(H622), C626(H626), C628(H628), C630(H630)
6.d Fitted hexagon refined as free rotating group:
 N201(C206,C205,C204,C203,C202)
6.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C110(H11M,H11N,H11O),
 C111(H11P,H11Q,H11R), C112(H11S,H11T,H11U), C114(H11V,H11W,H11X), C115(H11Y,H,
 HA), C116(H11Z,HB,HC), C310(H31C,H31D,H31E), C314(H31F,H31G,H31H), C312(H31I,
 H31J,H31K), C316(H31L,H31M,H31N), C311(H31O,H31P,H31Q), C315(H31R,H31S,H31T),
 C210(H21G,H21H,H21I), C211(H21J,H21K,H21L), C212(H21M,H21N,H21O), C214(H21P,
 H21Q,H21R), C215(H21S,H21T,H21U), C216(H21V,H21W,H21X), C7A(H7AA,H7AB,H7AC),
 C7B(H7BA,H7BB,H7BC), C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC), C9A(H9AA,H9AB,
 H9AC), C9B(H9BA,H9BB,H9BC), C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F),
 C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F), C13A(H13A,H13B,H13C), C13B(H13D,
 H13E,H13F)
;
_shelx_res_checksum              43086
_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 3.065
_oxdiff_exptl_absorpt_empirical_full_min 0.660