# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_2794
_database_code_depnum_ccdc_archive 'CCDC 1902665'
loop_
_audit_author_name
_audit_author_address
'Sultan Alkaabi'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;
_audit_creation_date             2019-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            Rh(cod)Cl(2,4-F2-IPh)
_chemical_name_systematic        
;
  rhodium(cycloocatdienyl)(1,3-bis(2,4-difluorophenyl)imidazol-2-ylidene)chloride
;
_chemical_formula_moiety         'C23 H20 Cl F4 N2 Rh'
_chemical_formula_sum            'C23 H20 Cl F4 N2 Rh'
_chemical_formula_weight         538.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         C23H20F4N2RhCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8017(8)
_cell_length_b                   11.1592(11)
_cell_length_c                   11.2845(13)
_cell_angle_alpha                87.485(9)
_cell_angle_beta                 72.410(9)
_cell_angle_gamma                67.014(9)
_cell_volume                     1079.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1886
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      23.9140
_cell_measurement_theta_min      2.8630
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7818
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         3.410
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1428
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  35.00   1.00    2.79    --  -20.40  57.00  30.00   67
  2  ω    -33.00  50.00   1.00    2.79    --  -20.40  57.00-120.00   83
  3  ω      4.00  75.00   1.00    2.79    --   21.65-116.00 -28.00   71
  4  ω     72.00  99.00   1.00    2.79    --   21.65-178.00 -60.00   27
  5  ω    -96.00  21.00   1.00    2.79    --  -20.40 -19.00  60.00  117
  6  ω    -75.00 -27.00   1.00    2.79    --  -20.40 116.00  59.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0139205000
_diffrn_orient_matrix_UB_12      0.0150380000
_diffrn_orient_matrix_UB_13      -0.0631427000
_diffrn_orient_matrix_UB_21      -0.0001302000
_diffrn_orient_matrix_UB_22      -0.0603675000
_diffrn_orient_matrix_UB_23      -0.0170659000
_diffrn_orient_matrix_UB_31      -0.0814975000
_diffrn_orient_matrix_UB_32      0.0305116000
_diffrn_orient_matrix_UB_33      0.0100502000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3181
_reflns_number_total             4460
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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)'
_refine_diff_density_max         1.357
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4460
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+0.9822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1595
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F1A-C9 \\sim F1-C9
 with sigma of 0.002
3. Rigid body (RIGU) restrains
 C4, C5, C6, C7, C8, C9
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Others
 Sof(F1A)=1-FVAR(1)
 Sof(F1)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C20(H20), C23(H23)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C21(H21A,H21B), C22(H22A,H22B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C12(H12), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4805(6) 0.3972(7) 0.3045(6) 0.0303(16) Uani 1 1 d . . . . .
C2 C 0.6282(7) 0.4931(8) 0.3521(7) 0.0398(19) Uani 1 1 d . . . . .
H2 H 0.6572 0.5574 0.3728 0.048 Uiso 1 1 calc R . . . .
C3 C 0.7120(7) 0.3650(8) 0.3364(6) 0.0356(18) Uani 1 1 d . . . . .
H3 H 0.8110 0.3227 0.3446 0.043 Uiso 1 1 calc R . . . .
C4 C 0.6748(7) 0.1698(7) 0.2781(7) 0.0378(11) Uani 1 1 d . U . . .
C5 C 0.6098(9) 0.0936(8) 0.3516(8) 0.0550(17) Uani 1 1 d . U . . .
H5 H 0.5270 0.1318 0.4238 0.066 Uiso 1 1 calc R . . . .
C6 C 0.6636(9) -0.0373(8) 0.3215(9) 0.0615(19) Uani 1 1 d . U . . .
H6 H 0.6209 -0.0881 0.3751 0.074 Uiso 1 1 calc R . . . .
C7 C 0.7785(8) -0.0930(8) 0.2146(7) 0.0434(13) Uani 1 1 d . U . . .
C8 C 0.8438(11) -0.0203(9) 0.1377(10) 0.080(3) Uani 1 1 d . U . . .
H8 H 0.9243 -0.0588 0.0643 0.096 Uiso 1 1 calc R . . . .
C9 C 0.7898(11) 0.1111(9) 0.1696(9) 0.068(2) Uani 1 1 d D U . . .
C10 C 0.3638(7) 0.6394(7) 0.3391(6) 0.0304(16) Uani 1 1 d . . . . .
C11 C 0.3990(8) 0.7429(8) 0.2986(7) 0.043(2) Uani 1 1 d . . . . .
C12 C 0.2855(8) 0.8690(8) 0.3029(8) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.3104 0.9399 0.2760 0.057 Uiso 1 1 calc R . . . .
C13 C 0.1339(8) 0.8789(7) 0.3505(8) 0.044(2) Uani 1 1 d . . . . .
C14 C 0.0905(7) 0.7801(7) 0.3899(7) 0.0376(18) Uani 1 1 d . . . . .
H14 H -0.0142 0.7934 0.4183 0.045 Uiso 1 1 calc R . . . .
C15 C 0.2071(7) 0.6567(7) 0.3869(6) 0.0316(16) Uani 1 1 d . . . . .
H15 H 0.1810 0.5869 0.4164 0.038 Uiso 1 1 calc R . . . .
C16 C 0.4312(9) 0.3001(8) 0.0885(7) 0.049(2) Uani 1 1 d . . . . .
H16 H 0.5418 0.2846 0.0667 0.059 Uiso 1 1 calc R . . . .
C17 C 0.4044(12) 0.1855(12) 0.0475(10) 0.088(4) Uani 1 1 d . . . . .
H17A H 0.4143 0.1885 -0.0406 0.106 Uiso 1 1 calc R . . . .
H17B H 0.4866 0.1055 0.0570 0.106 Uiso 1 1 calc R . . . .
C18 C 0.2546(12) 0.1789(8) 0.1138(8) 0.064(3) Uani 1 1 d . . . . .
H18A H 0.2704 0.0879 0.1212 0.076 Uiso 1 1 calc R . . . .
H18B H 0.1848 0.2150 0.0641 0.076 Uiso 1 1 calc R . . . .
C19 C 0.1773(8) 0.2495(8) 0.2412(7) 0.0398(18) Uani 1 1 d . . . . .
H19 H 0.1500 0.1956 0.3076 0.048 Uiso 1 1 calc R . . . .
C20 C 0.0813(8) 0.3818(8) 0.2653(7) 0.0379(18) Uani 1 1 d . . . . .
H20 H -0.0025 0.4048 0.3451 0.045 Uiso 1 1 calc R . . . .
C21 C 0.0478(9) 0.4752(10) 0.1667(9) 0.064(3) Uani 1 1 d . . . . .
H21A H -0.0107 0.4495 0.1247 0.077 Uiso 1 1 calc R . . . .
H21B H -0.0194 0.5615 0.2087 0.077 Uiso 1 1 calc R . . . .
C22 C 0.1768(10) 0.4855(12) 0.0745(9) 0.081(4) Uani 1 1 d . . . . .
H22A H 0.1502 0.5768 0.0589 0.098 Uiso 1 1 calc R . . . .
H22B H 0.1929 0.4386 -0.0022 0.098 Uiso 1 1 calc R . . . .
C23 C 0.3317(8) 0.4342(9) 0.1042(7) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.3853 0.4940 0.0898 0.056 Uiso 1 1 calc R . . . .
Cl1 Cl 0.22542(18) 0.33064(17) 0.49800(15) 0.0318(4) Uani 1 1 d . . . . .
F2 F 0.8293(5) -0.2209(4) 0.1814(5) 0.0623(14) Uani 1 1 d . . . . .
F3 F 0.5490(5) 0.7301(5) 0.2488(5) 0.0654(16) Uani 1 1 d . . . . .
F4 F 0.0186(5) 1.0030(4) 0.3555(5) 0.0666(15) Uani 1 1 d . . . . .
N1 N 0.6244(5) 0.3060(6) 0.3056(5) 0.0317(14) Uani 1 1 d . . . . .
N2 N 0.4885(6) 0.5121(6) 0.3314(5) 0.0300(13) Uani 1 1 d . . . . .
Rh1 Rh 0.30972(5) 0.35613(5) 0.27879(5) 0.02619(18) Uani 1 1 d . . . . .
F1 F 0.827(2) 0.1925(8) 0.0775(13) 0.073(7) Uani 0.63(3) 1 d D . P A 1
F1A F 0.899(2) 0.168(2) 0.131(2) 0.059(7) Uani 0.37(3) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.383(7) . ?
C1 N2 1.367(9) . ?
C1 Rh1 2.000(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.329(10) . ?
C2 N2 1.391(8) . ?
C3 H3 0.9300 . ?
C3 N1 1.391(9) . ?
C4 C5 1.362(11) . ?
C4 C9 1.364(11) . ?
C4 N1 1.419(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.364(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.345(10) . ?
C7 C8 1.353(12) . ?
C7 F2 1.344(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(13) . ?
C9 F1 1.408(11) . ?
C9 F1A 1.407(11) . ?
C10 C11 1.353(10) . ?
C10 C15 1.401(8) . ?
C10 N2 1.453(8) . ?
C11 C12 1.404(10) . ?
C11 F3 1.357(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(10) . ?
C13 C14 1.343(10) . ?
C13 F4 1.394(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.399(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9800 . ?
C16 C17 1.519(13) . ?
C16 C23 1.414(11) . ?
C16 Rh1 2.100(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.462(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.495(10) . ?
C19 H19 0.9800 . ?
C19 C20 1.391(10) . ?
C19 Rh1 2.205(8) . ?
C20 H20 0.9800 . ?
C20 C21 1.511(10) . ?
C20 Rh1 2.196(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.416(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.535(10) . ?
C23 H23 0.9800 . ?
C23 Rh1 2.103(7) . ?
Cl1 Rh1 2.4019(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 Rh1 125.4(6) . . ?
N2 C1 N1 102.2(5) . . ?
N2 C1 Rh1 132.3(4) . . ?
C3 C2 H2 126.7 . . ?
C3 C2 N2 106.6(7) . . ?
N2 C2 H2 126.7 . . ?
C2 C3 H3 126.3 . . ?
C2 C3 N1 107.3(6) . . ?
N1 C3 H3 126.3 . . ?
C5 C4 C9 117.1(8) . . ?
C5 C4 N1 123.8(7) . . ?
C9 C4 N1 119.1(8) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.5(8) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.1(9) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.3(8) . . ?
F2 C7 C6 120.9(8) . . ?
F2 C7 C8 118.8(7) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.1(9) . . ?
C9 C8 H8 120.5 . . ?
C4 C9 C8 121.9(9) . . ?
C4 C9 F1 117.4(8) . . ?
C4 C9 F1A 113.5(10) . . ?
C8 C9 F1 119.1(9) . . ?
C8 C9 F1A 116.5(11) . . ?
C11 C10 C15 119.3(6) . . ?
C11 C10 N2 119.7(6) . . ?
C15 C10 N2 121.0(6) . . ?
C10 C11 C12 123.2(6) . . ?
C10 C11 F3 121.4(6) . . ?
F3 C11 C12 115.4(7) . . ?
C11 C12 H12 122.8 . . ?
C13 C12 C11 114.5(7) . . ?
C13 C12 H12 122.8 . . ?
C12 C13 F4 115.8(7) . . ?
C14 C13 C12 125.6(6) . . ?
C14 C13 F4 118.7(6) . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.2(6) . . ?
C15 C14 H14 120.9 . . ?
C10 C15 H15 120.4 . . ?
C14 C15 C10 119.3(7) . . ?
C14 C15 H15 120.4 . . ?
C17 C16 H16 113.3 . . ?
C17 C16 Rh1 109.9(6) . . ?
C23 C16 H16 113.3 . . ?
C23 C16 C17 128.0(8) . . ?
C23 C16 Rh1 70.5(4) . . ?
Rh1 C16 H16 113.3 . . ?
C16 C17 H17A 108.2 . . ?
C16 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 C16 116.2(8) . . ?
C18 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C17 C18 C19 114.6(8) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C18 C19 H19 114.2 . . ?
C18 C19 Rh1 110.8(6) . . ?
C20 C19 C18 124.3(7) . . ?
C20 C19 H19 114.2 . . ?
C20 C19 Rh1 71.2(4) . . ?
Rh1 C19 H19 114.2 . . ?
C19 C20 H20 114.6 . . ?
C19 C20 C21 124.9(8) . . ?
C19 C20 Rh1 71.9(4) . . ?
C21 C20 H20 114.6 . . ?
C21 C20 Rh1 107.6(5) . . ?
Rh1 C20 H20 114.6 . . ?
C20 C21 H21A 107.9 . . ?
C20 C21 H21B 107.9 . . ?
H21A C21 H21B 107.2 . . ?
C22 C21 C20 117.5(7) . . ?
C22 C21 H21A 107.9 . . ?
C22 C21 H21B 107.9 . . ?
C21 C22 H22A 108.2 . . ?
C21 C22 H22B 108.2 . . ?
C21 C22 C23 116.5(7) . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C16 C23 C22 122.7(9) . . ?
C16 C23 H23 114.8 . . ?
C16 C23 Rh1 70.2(4) . . ?
C22 C23 H23 114.8 . . ?
C22 C23 Rh1 111.5(5) . . ?
Rh1 C23 H23 114.8 . . ?
C1 N1 C3 111.5(6) . . ?
C1 N1 C4 123.7(6) . . ?
C3 N1 C4 124.9(5) . . ?
C1 N2 C2 112.4(5) . . ?
C1 N2 C10 123.5(5) . . ?
C2 N2 C10 124.0(6) . . ?
C1 Rh1 C16 92.0(3) . . ?
C1 Rh1 C19 162.3(3) . . ?
C1 Rh1 C20 160.8(3) . . ?
C1 Rh1 C23 92.9(3) . . ?
C1 Rh1 Cl1 88.86(19) . . ?
C16 Rh1 C19 81.5(3) . . ?
C16 Rh1 C20 95.8(3) . . ?
C16 Rh1 C23 39.3(3) . . ?
C16 Rh1 Cl1 157.6(2) . . ?
C19 Rh1 Cl1 91.1(2) . . ?
C20 Rh1 C19 36.8(3) . . ?
C20 Rh1 Cl1 90.6(2) . . ?
C23 Rh1 C19 92.4(3) . . ?
C23 Rh1 C20 82.3(3) . . ?
C23 Rh1 Cl1 163.0(2) . . ?

_olex2_date_sample_data_collection 2018-01-12
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.945
_oxdiff_exptl_absorpt_empirical_full_min 0.459
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aab65
_database_code_depnum_ccdc_archive 'CCDC 1902669'
loop_
_audit_author_name
_audit_author_address
'Sultan Alkaabi'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;
_audit_creation_date             2019-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            Rh(cod)Cl(4-F-IPh)
_chemical_name_systematic        
;
 rhodium(cycloocatdienyl)(1,3-bis(4-fluorophenyl)imidazol-2-ylidene)chloride
;
_chemical_formula_moiety         '4(C23 H22 Cl F2 N2 Rh)'
_chemical_formula_sum            'C92 H88 Cl4 F8 N8 Rh4'
_chemical_formula_weight         2011.14
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         RhClC23H22F2N2
_chemical_oxdiff_usercomment     STL/LTH
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.6184(7)
_cell_length_b                   17.4744(8)
_cell_length_c                   17.3930(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.479(5)
_cell_angle_gamma                90
_cell_volume                     4131.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5301
_cell_measurement_temperature    150.0(3)
_cell_measurement_theta_max      26.2830
_cell_measurement_theta_min      3.0010
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.1254
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24464
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.952
_diffrn_reflns_theta_min         2.771
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -39.00   1.00   26.70    --  -18.77 178.00  90.00   51
  2  ω     41.00  94.00   1.00   26.70    --   20.02 178.00-150.00   53
  3  ω     -5.00  24.00   1.00   26.70    --   20.02  37.00  60.00   29
  4  ω     43.00  90.00   1.00   26.70    --   20.02  37.00  60.00   47
  5  ω     15.00  80.00   1.00   26.70    --   20.02  77.00 -30.00   65
  6  ω     36.00  98.00   1.00   26.70    --   20.02 178.00   0.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0398230000
_diffrn_orient_matrix_UB_12      0.0253141000
_diffrn_orient_matrix_UB_13      -0.0087591000
_diffrn_orient_matrix_UB_21      -0.0191391000
_diffrn_orient_matrix_UB_22      -0.0256721000
_diffrn_orient_matrix_UB_23      -0.0287560000
_diffrn_orient_matrix_UB_31      -0.0278184000
_diffrn_orient_matrix_UB_32      -0.0186148000
_diffrn_orient_matrix_UB_33      0.0276514000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.872
_reflns_number_gt                11041
_reflns_number_total             14705
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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)'
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1016
_refine_ls_number_reflns         14705
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1580
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53(5)
 0.47(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C70) \\sim Ueq, Uanis(C89) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C24) = Uanis(C70)
Uanis(C90) = Uanis(C89) = Uanis(C70)
4. Rigid body (RIGU) restrains
 C56, C57, C58, C59, C60, C61
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50, C51, C52, C53, C54, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C88, C89, C92
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C20(H20), C23(H23), C39(H39), C42(H42), C43(H43),
 C46(H46), C62(H62), C65(H65), C66(H66), C69(H69), C85(H85), C88(H88), C92(H92),
  C89(H89)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C21(H21A,H21B), C22(H22A,H22B), C40(H40A,
 H40B), C41(H41A,H41B), C44(H44A,H44B), C45(H45A,H45B), C63(H63A,H63B),
 C64(H64A,H64B), C67(H67A,H67B), C68(H68A,H68B), C86(H86A,H86B), C87(H87A,H87B),
  C90(H90A,H90B), C91(H91A,H91B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34),
  C35(H35), C37(H37), C38(H38), C48(H48), C49(H49), C51(H51), C52(H52),
 C54(H54), C55(H55), C57(H57), C58(H58), C60(H60), C61(H61), C71(H71), C72(H72),
  C74(H74), C75(H75), C77(H77), C78(H78), C84(H84), C80(H80), C81(H81), C83(H83)
5.d Fitted hexagon refined as free rotating group:
 C84(C79,C80,C81,C82,C83)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4768(8) 0.4250(8) 0.6047(8) 0.029(3) Uani 1 1 d . . . . .
C2 C 0.3346(9) 0.4267(8) 0.6673(8) 0.033(3) Uani 1 1 d . . . . .
H2 H 0.2905 0.4183 0.7051 0.040 Uiso 1 1 calc R . . . .
C3 C 0.3173(9) 0.4636(8) 0.5986(9) 0.039(4) Uani 1 1 d . . . . .
H3 H 0.2584 0.4858 0.5802 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4167(9) 0.4986(8) 0.4891(9) 0.031(3) Uani 1 1 d . . . . .
C5 C 0.3857(9) 0.5739(8) 0.4774(9) 0.036(4) Uani 1 1 d . . . . .
H5 H 0.3583 0.6007 0.5170 0.043 Uiso 1 1 calc R . . . .
C6 C 0.3957(10) 0.6091(9) 0.4067(9) 0.036(4) Uani 1 1 d . . . . .
H6 H 0.3754 0.6593 0.3979 0.044 Uiso 1 1 calc R . . . .
C7 C 0.4350(11) 0.5684(9) 0.3523(9) 0.041(4) Uani 1 1 d . . . . .
C8 C 0.4694(10) 0.4947(8) 0.3604(9) 0.037(4) Uani 1 1 d . . . . .
H8 H 0.4977 0.4697 0.3200 0.044 Uiso 1 1 calc R . . . .
C9 C 0.4604(10) 0.4592(9) 0.4302(9) 0.041(4) Uani 1 1 d . . . . .
H9 H 0.4832 0.4095 0.4381 0.049 Uiso 1 1 calc R . . . .
C10 C 0.4760(9) 0.3621(8) 0.7351(9) 0.032(3) Uani 1 1 d . . . . .
C11 C 0.5471(9) 0.3069(7) 0.7240(8) 0.030(3) Uani 1 1 d . . . . .
H11 H 0.5715 0.2998 0.6757 0.035 Uiso 1 1 calc R . . . .
C12 C 0.5807(10) 0.2633(8) 0.7851(9) 0.040(4) Uani 1 1 d . . . . .
H12 H 0.6261 0.2245 0.7785 0.048 Uiso 1 1 calc R . . . .
C13 C 0.5458(11) 0.2779(11) 0.8583(10) 0.050(5) Uani 1 1 d . . . . .
C14 C 0.4776(11) 0.3323(10) 0.8688(9) 0.044(4) Uani 1 1 d . . . . .
H14 H 0.4546 0.3398 0.9174 0.053 Uiso 1 1 calc R . . . .
C15 C 0.4412(10) 0.3777(9) 0.8069(9) 0.040(4) Uani 1 1 d . . . . .
H15 H 0.3958 0.4165 0.8137 0.048 Uiso 1 1 calc R . . . .
C16 C 0.6628(10) 0.4992(8) 0.6616(9) 0.037(4) Uani 1 1 d . . . . .
H16 H 0.6191 0.5014 0.7043 0.044 Uiso 1 1 calc R . . . .
C17 C 0.7680(10) 0.4877(10) 0.6850(8) 0.043(4) Uani 1 1 d . . . . .
H17A H 0.7735 0.4462 0.7220 0.051 Uiso 1 1 calc R . . . .
H17B H 0.7928 0.5336 0.7107 0.051 Uiso 1 1 calc R . . . .
C18 C 0.8318(11) 0.4697(11) 0.6198(9) 0.056(5) Uani 1 1 d . . . . .
H18A H 0.8911 0.4441 0.6400 0.068 Uiso 1 1 calc R . . . .
H18B H 0.8510 0.5170 0.5957 0.068 Uiso 1 1 calc R . . . .
C19 C 0.7772(9) 0.4174(11) 0.5581(9) 0.047(4) Uani 1 1 d . . . . .
H19 H 0.8045 0.3658 0.5533 0.056 Uiso 1 1 calc R . . . .
C20 C 0.7299(9) 0.4458(9) 0.4929(9) 0.036(4) Uani 1 1 d . . . . .
H20 H 0.7293 0.4121 0.4479 0.044 Uiso 1 1 calc R . . . .
C21 C 0.7258(11) 0.5316(11) 0.4746(10) 0.055(5) Uani 1 1 d . . . . .
H21A H 0.7903 0.5478 0.4602 0.066 Uiso 1 1 calc R . . . .
H21B H 0.6802 0.5394 0.4303 0.066 Uiso 1 1 calc R . . . .
C22 C 0.6949(12) 0.5832(10) 0.5398(10) 0.060(5) Uani 1 1 d . . . . .
H22A H 0.6597 0.6271 0.5180 0.072 Uiso 1 1 calc R . . . .
H22B H 0.7532 0.6018 0.5688 0.072 Uiso 1 1 calc R . . . .
C23 C 0.6293(12) 0.5413(8) 0.5944(10) 0.043(4) Uani 1 1 d . . . . .
H23 H 0.5655 0.5662 0.5994 0.051 Uiso 1 1 calc R . . . .
Cl1 Cl 0.5949(3) 0.29660(19) 0.5157(2) 0.0401(9) Uani 1 1 d . . . . .
F1 F 0.4449(7) 0.6042(6) 0.2824(6) 0.061(3) Uani 1 1 d . . . . .
F2 F 0.5799(6) 0.2353(6) 0.9171(5) 0.055(3) Uani 1 1 d . . . . .
N1 N 0.4054(8) 0.4615(6) 0.5615(7) 0.030(3) Uani 1 1 d . . . . .
N2 N 0.4327(7) 0.4042(6) 0.6683(7) 0.028(3) Uani 1 1 d . . . . .
Rh1 Rh 0.61806(7) 0.42235(6) 0.57219(6) 0.0257(3) Uani 1 1 d . . . . .
C24 C 0.0413(9) 0.4533(8) 0.1027(8) 0.0279(15) Uani 1 1 d . . . . .
C25 C -0.0696(9) 0.4508(8) 0.1953(8) 0.031(3) Uani 1 1 d . . . . .
H25 H -0.0968 0.4420 0.2423 0.037 Uiso 1 1 calc R . . . .
C26 C -0.1152(9) 0.4797(8) 0.1320(9) 0.033(3) Uani 1 1 d . . . . .
H26 H -0.1806 0.4952 0.1266 0.039 Uiso 1 1 calc R . . . .
C27 C -0.0682(8) 0.5164(8) 0.0033(9) 0.030(3) Uani 1 1 d . . . . .
C28 C -0.0340(9) 0.4845(8) -0.0634(8) 0.026(3) Uani 1 1 d . . . . .
H28 H -0.0011 0.4378 -0.0605 0.031 Uiso 1 1 calc R . . . .
C29 C -0.0482(9) 0.5216(8) -0.1353(9) 0.033(4) Uani 1 1 d . . . . .
H29 H -0.0226 0.5024 -0.1797 0.040 Uiso 1 1 calc R . . . .
C30 C -0.1034(10) 0.5894(8) -0.1356(9) 0.032(3) Uani 1 1 d . . . . .
C31 C -0.1376(10) 0.6203(8) -0.0713(9) 0.037(4) Uani 1 1 d . . . . .
H31 H -0.1737 0.6655 -0.0739 0.044 Uiso 1 1 calc R . . . .
C32 C -0.1188(9) 0.5848(8) -0.0034(8) 0.030(3) Uani 1 1 d . . . . .
H32 H -0.1408 0.6072 0.0409 0.036 Uiso 1 1 calc R . . . .
C33 C 0.1025(8) 0.4094(8) 0.2322(7) 0.028(3) Uani 1 1 d . . . . .
C34 C 0.1507(9) 0.3397(8) 0.2186(8) 0.035(4) Uani 1 1 d . . . . .
H34 H 0.1361 0.3120 0.1737 0.042 Uiso 1 1 calc R . . . .
C35 C 0.2210(10) 0.3131(9) 0.2742(8) 0.038(4) Uani 1 1 d . . . . .
H35 H 0.2534 0.2669 0.2679 0.046 Uiso 1 1 calc R . . . .
C36 C 0.2410(10) 0.3582(10) 0.3391(10) 0.047(5) Uani 1 1 d . . . . .
C37 C 0.1984(9) 0.4254(10) 0.3526(8) 0.041(4) Uani 1 1 d . . . . .
H37 H 0.2160 0.4530 0.3971 0.049 Uiso 1 1 calc R . . . .
C38 C 0.1280(9) 0.4530(8) 0.2994(8) 0.033(3) Uani 1 1 d . . . . .
H38 H 0.0975 0.4997 0.3074 0.040 Uiso 1 1 calc R . . . .
C39 C 0.2343(9) 0.5312(8) 0.1114(8) 0.030(3) Uani 1 1 d . . . . .
H39 H 0.2004 0.5450 0.1575 0.036 Uiso 1 1 calc R . . . .
C40 C 0.3425(10) 0.5149(9) 0.1261(10) 0.049(5) Uani 1 1 d . . . . .
H40A H 0.3515 0.4826 0.1713 0.058 Uiso 1 1 calc R . . . .
H40B H 0.3766 0.5628 0.1373 0.058 Uiso 1 1 calc R . . . .
C41 C 0.3890(10) 0.4761(10) 0.0591(9) 0.045(4) Uani 1 1 d . . . . .
H41A H 0.4127 0.5149 0.0249 0.054 Uiso 1 1 calc R . . . .
H41B H 0.4451 0.4462 0.0786 0.054 Uiso 1 1 calc R . . . .
C42 C 0.3173(8) 0.4241(9) 0.0139(8) 0.029(3) Uani 1 1 d . . . . .
H42 H 0.3369 0.3702 0.0138 0.035 Uiso 1 1 calc R . . . .
C43 C 0.2616(9) 0.4469(8) -0.0518(8) 0.029(3) Uani 1 1 d . . . . .
H43 H 0.2492 0.4062 -0.0899 0.034 Uiso 1 1 calc R . . . .
C44 C 0.2573(11) 0.5259(9) -0.0849(9) 0.040(4) Uani 1 1 d . . . . .
H44A H 0.2025 0.5289 -0.1231 0.048 Uiso 1 1 calc R . . . .
H44B H 0.3171 0.5355 -0.1108 0.048 Uiso 1 1 calc R . . . .
C45 C 0.2451(11) 0.5895(8) -0.0235(9) 0.042(4) Uani 1 1 d . . . . .
H45A H 0.3096 0.6070 -0.0043 0.050 Uiso 1 1 calc R . . . .
H45B H 0.2106 0.6327 -0.0475 0.050 Uiso 1 1 calc R . . . .
C46 C 0.1905(11) 0.5620(8) 0.0413(9) 0.034(4) Uani 1 1 d . . . . .
H46 H 0.1312 0.5921 0.0491 0.041 Uiso 1 1 calc R . . . .
Cl2 Cl 0.1178(2) 0.31540(18) 0.0086(2) 0.0313(8) Uani 1 1 d . . . . .
F3 F -0.1172(6) 0.6263(5) -0.2048(5) 0.046(2) Uani 1 1 d . . . . .
F4 F 0.3102(6) 0.3308(6) 0.3931(5) 0.060(3) Uani 1 1 d . . . . .
N3 N -0.0474(7) 0.4828(6) 0.0751(6) 0.023(2) Uani 1 1 d . . . . .
N4 N 0.0277(7) 0.4361(6) 0.1772(6) 0.024(2) Uani 1 1 d . . . . .
Rh2 Rh 0.16561(7) 0.44322(5) 0.04483(6) 0.0215(2) Uani 1 1 d . . . . .
C47 C 0.7626(9) 0.2752(8) 0.1663(8) 0.026(3) Uani 1 1 d . . . . .
C48 C 0.9228(10) 0.2415(9) 0.1643(10) 0.042(4) Uani 1 1 d . . . . .
H48 H 0.9836 0.2206 0.1799 0.051 Uiso 1 1 calc R . . . .
C49 C 0.9004(8) 0.2784(8) 0.0988(9) 0.035(3) Uani 1 1 d . . . . .
H49 H 0.9423 0.2879 0.0596 0.042 Uiso 1 1 calc R . . . .
C50 C 0.7569(9) 0.3429(7) 0.0384(8) 0.027(3) Uani 1 1 d . U . . .
C51 C 0.7915(11) 0.3359(9) -0.0350(9) 0.039(3) Uani 1 1 d . U . . .
H51 H 0.8412 0.3009 -0.0432 0.047 Uiso 1 1 calc R . . . .
C52 C 0.7539(11) 0.3796(9) -0.0954(9) 0.045(4) Uani 1 1 d . U . . .
H52 H 0.7770 0.3747 -0.1444 0.054 Uiso 1 1 calc R . . . .
C53 C 0.6806(10) 0.4309(9) -0.0806(8) 0.041(3) Uani 1 1 d . U . . .
C54 C 0.6414(9) 0.4378(8) -0.0093(7) 0.033(3) Uani 1 1 d . U . . .
H54 H 0.5903 0.4718 -0.0016 0.040 Uiso 1 1 calc R . . . .
C55 C 0.6806(9) 0.3929(8) 0.0499(8) 0.033(3) Uani 1 1 d . U . . .
H55 H 0.6553 0.3962 0.0983 0.040 Uiso 1 1 calc R . . . .
C56 C 0.8333(9) 0.2022(7) 0.2794(9) 0.027(3) Uani 1 1 d . U . . .
C57 C 0.8811(9) 0.1309(8) 0.2862(9) 0.037(3) Uani 1 1 d . U . . .
H57 H 0.9092 0.1089 0.2441 0.044 Uiso 1 1 calc R . . . .
C58 C 0.8855(10) 0.0940(8) 0.3571(10) 0.042(3) Uani 1 1 d . U . . .
H58 H 0.9159 0.0466 0.3635 0.050 Uiso 1 1 calc R . . . .
C59 C 0.8431(10) 0.1299(8) 0.4183(10) 0.040(3) Uani 1 1 d . U . . .
C60 C 0.7936(9) 0.1980(7) 0.4104(9) 0.032(3) Uani 1 1 d . U . . .
H60 H 0.7624 0.2189 0.4516 0.038 Uiso 1 1 calc R . . . .
C61 C 0.7912(8) 0.2341(8) 0.3415(9) 0.030(3) Uani 1 1 d . U . . .
H61 H 0.7604 0.2815 0.3362 0.036 Uiso 1 1 calc R . . . .
C62 C 0.5972(10) 0.1733(8) 0.1906(9) 0.034(4) Uani 1 1 d . . . . .
H62 H 0.6566 0.1421 0.1879 0.041 Uiso 1 1 calc R . . . .
C63 C 0.5244(10) 0.1416(8) 0.2459(9) 0.037(4) Uani 1 1 d . . . . .
H63A H 0.5509 0.0948 0.2689 0.044 Uiso 1 1 calc R . . . .
H63B H 0.4633 0.1290 0.2171 0.044 Uiso 1 1 calc R . . . .
C64 C 0.5029(10) 0.1982(8) 0.3100(9) 0.034(3) Uani 1 1 d . . . . .
H64A H 0.4375 0.1885 0.3270 0.041 Uiso 1 1 calc R . . . .
H64B H 0.5495 0.1899 0.3536 0.041 Uiso 1 1 calc R . . . .
C65 C 0.5094(8) 0.2816(8) 0.2839(7) 0.024(3) Uani 1 1 d . . . . .
H65 H 0.5147 0.3185 0.3263 0.028 Uiso 1 1 calc R . . . .
C66 C 0.4674(9) 0.3099(9) 0.2183(8) 0.034(4) Uani 1 1 d . . . . .
H66 H 0.4490 0.3640 0.2214 0.041 Uiso 1 1 calc R . . . .
C67 C 0.4054(9) 0.2646(9) 0.1594(8) 0.038(4) Uani 1 1 d . . . . .
H67A H 0.3748 0.2221 0.1847 0.046 Uiso 1 1 calc R . . . .
H67B H 0.3536 0.2971 0.1368 0.046 Uiso 1 1 calc R . . . .
C68 C 0.4660(10) 0.2341(11) 0.0964(9) 0.053(5) Uani 1 1 d . . . . .
H68A H 0.4677 0.2724 0.0561 0.064 Uiso 1 1 calc R . . . .
H68B H 0.4336 0.1891 0.0742 0.064 Uiso 1 1 calc R . . . .
C69 C 0.5718(9) 0.2129(9) 0.1229(9) 0.035(4) Uani 1 1 d . . . . .
H69 H 0.6152 0.2034 0.0810 0.042 Uiso 1 1 calc R . . . .
Cl3 Cl 0.6741(2) 0.41388(18) 0.25796(19) 0.0275(7) Uani 1 1 d . . . . .
F5 F 0.6438(7) 0.4776(6) -0.1402(6) 0.065(3) Uani 1 1 d . . . . .
F6 F 0.8488(6) 0.0929(5) 0.4871(6) 0.055(3) Uani 1 1 d . . . . .
N5 N 0.8022(7) 0.3000(6) 0.1003(7) 0.029(3) Uani 1 1 d . . . . .
N6 N 0.8371(8) 0.2398(6) 0.2054(8) 0.033(3) Uani 1 1 d . . . . .
Rh3 Rh 0.62627(7) 0.29045(5) 0.20492(6) 0.0232(2) Uani 1 1 d . . . . .
C70 C 0.8194(9) 0.7606(8) 0.3404(8) 0.0279(15) Uani 1 1 d . U . . .
C71 C 0.7092(9) 0.7586(8) 0.4355(8) 0.031(3) Uani 1 1 d . . . . .
H71 H 0.6832 0.7661 0.4832 0.037 Uiso 1 1 calc R . . . .
C72 C 0.6642(9) 0.7281(8) 0.3727(8) 0.030(3) Uani 1 1 d . . . . .
H72 H 0.6001 0.7096 0.3681 0.036 Uiso 1 1 calc R . . . .
C73 C 0.7102(9) 0.6971(8) 0.2390(8) 0.029(3) Uani 1 1 d . . . . .
C74 C 0.7359(10) 0.7355(8) 0.1734(9) 0.035(4) Uani 1 1 d . . . . .
H74 H 0.7697 0.7816 0.1780 0.042 Uiso 1 1 calc R . . . .
C75 C 0.7125(9) 0.7066(8) 0.1035(8) 0.029(3) Uani 1 1 d . . . . .
H75 H 0.7287 0.7333 0.0598 0.035 Uiso 1 1 calc R . . . .
C76 C 0.6659(10) 0.6392(8) 0.0964(9) 0.029(3) Uani 1 1 d . . . . .
C77 C 0.6401(10) 0.5981(8) 0.1625(10) 0.036(4) Uani 1 1 d . . . . .
H77 H 0.6077 0.5513 0.1577 0.043 Uiso 1 1 calc R . . . .
C78 C 0.6639(10) 0.6287(8) 0.2331(9) 0.039(4) Uani 1 1 d . . . . .
H78 H 0.6482 0.6025 0.2773 0.046 Uiso 1 1 calc R . . . .
C84 C 0.9016(6) 0.7653(4) 0.5359(5) 0.039(4) Uani 1 1 d . . . . .
H84 H 0.8706 0.7190 0.5447 0.047 Uiso 1 1 calc R . . . .
C79 C 0.8761(5) 0.8071(5) 0.4697(4) 0.027(3) Uani 1 1 d G . . . .
C80 C 0.9224(6) 0.8763(5) 0.4565(4) 0.033(3) Uani 1 1 d G . . . .
H80 H 0.9053 0.9042 0.4122 0.039 Uiso 1 1 calc R . . . .
C81 C 0.9944(6) 0.9037(4) 0.5096(5) 0.041(4) Uani 1 1 d G . . . .
H81 H 1.0254 0.9500 0.5007 0.049 Uiso 1 1 calc R . . . .
C82 C 1.0199(5) 0.8620(6) 0.5758(5) 0.041(4) Uani 1 1 d G . . . .
C83 C 0.9736(6) 0.7928(6) 0.5890(4) 0.041(4) Uani 1 1 d G . . . .
H83 H 0.9907 0.7648 0.6333 0.049 Uiso 1 1 calc R . . . .
C85 C 1.0931(9) 0.8061(9) 0.2505(9) 0.037(4) Uani 1 1 d . U . . .
H85 H 1.1097 0.8607 0.2526 0.044 Uiso 1 1 calc R . . . .
C86 C 1.1666(10) 0.7545(9) 0.2959(10) 0.047(4) Uani 1 1 d . . . . .
H86A H 1.2212 0.7855 0.3163 0.057 Uiso 1 1 calc R . . . .
H86B H 1.1924 0.7173 0.2609 0.057 Uiso 1 1 calc R . . . .
C87 C 1.1220(9) 0.7115(9) 0.3631(9) 0.042(4) Uani 1 1 d . . . . .
H87A H 1.1594 0.6650 0.3735 0.050 Uiso 1 1 calc R . . . .
H87B H 1.1284 0.7432 0.4088 0.050 Uiso 1 1 calc R . . . .
C88 C 1.0142(9) 0.6906(7) 0.3473(9) 0.032(3) Uani 1 1 d . U . . .
H88 H 0.9809 0.6748 0.3931 0.039 Uiso 1 1 calc R . . . .
C89 C 0.9709(9) 0.6608(7) 0.2768(8) 0.0279(15) Uani 1 1 d . U . . .
H89 H 0.9139 0.6275 0.2823 0.033 Uiso 1 1 calc R . . . .
C90 C 1.0333(9) 0.6413(7) 0.2086(8) 0.0279(15) Uani 1 1 d . . . . .
H90A H 1.0995 0.6286 0.2283 0.033 Uiso 1 1 calc R . . . .
H90B H 1.0057 0.5964 0.1826 0.033 Uiso 1 1 calc R . . . .
C91 C 1.0387(11) 0.7054(8) 0.1509(9) 0.043(4) Uani 1 1 d . . . . .
H91A H 0.9835 0.7010 0.1133 0.051 Uiso 1 1 calc R . . . .
H91B H 1.0985 0.6997 0.1239 0.051 Uiso 1 1 calc R . . . .
C92 C 1.0376(9) 0.7850(9) 0.1869(8) 0.035(3) Uani 1 1 d . U . . .
H92 H 1.0224 0.8265 0.1502 0.042 Uiso 1 1 calc R . . . .
Cl4 Cl 0.8876(2) 0.90792(17) 0.2508(2) 0.0270(7) Uani 1 1 d . . . . .
F7 F 0.6424(7) 0.6086(5) 0.0265(5) 0.052(3) Uani 1 1 d . . . . .
F8 F 1.0872(6) 0.8913(6) 0.6259(6) 0.061(3) Uani 1 1 d . . . . .
N7 N 0.7316(7) 0.7291(6) 0.3145(6) 0.025(3) Uani 1 1 d . . . . .
N8 N 0.8051(7) 0.7772(6) 0.4142(6) 0.026(2) Uani 1 1 d . . . . .
Rh4 Rh 0.94092(7) 0.77929(5) 0.28252(6) 0.0244(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.351(15) . ?
C1 N2 1.340(17) . ?
C1 Rh1 2.039(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(19) . ?
C2 N2 1.391(15) . ?
C3 H3 0.9300 . ?
C3 N1 1.397(17) . ?
C4 C5 1.394(18) . ?
C4 C9 1.40(2) . ?
C4 N1 1.432(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.39(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.32(2) . ?
C7 C8 1.37(2) . ?
C7 F1 1.381(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.38(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(18) . ?
C10 C15 1.389(19) . ?
C10 N2 1.469(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.41(2) . ?
C13 C14 1.35(2) . ?
C13 F2 1.326(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.40(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9800 . ?
C16 C17 1.479(18) . ?
C16 C23 1.43(2) . ?
C16 Rh1 2.117(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.50(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.56(2) . ?
C19 H19 0.9800 . ?
C19 C20 1.363(19) . ?
C19 Rh1 2.197(12) . ?
C20 H20 0.9800 . ?
C20 C21 1.53(2) . ?
C20 Rh1 2.156(14) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.53(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.53(2) . ?
C23 H23 0.9800 . ?
C23 Rh1 2.118(14) . ?
Cl1 Rh1 2.420(4) . ?
C24 N3 1.374(15) . ?
C24 N4 1.353(16) . ?
C24 Rh2 2.029(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.332(18) . ?
C25 N4 1.405(14) . ?
C26 H26 0.9300 . ?
C26 N3 1.394(17) . ?
C27 C28 1.393(18) . ?
C27 C32 1.381(18) . ?
C27 N3 1.393(17) . ?
C28 H28 0.9300 . ?
C28 C29 1.413(19) . ?
C29 H29 0.9300 . ?
C29 C30 1.403(19) . ?
C30 C31 1.35(2) . ?
C30 F3 1.369(16) . ?
C31 H31 0.9300 . ?
C31 C32 1.35(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.410(17) . ?
C33 C38 1.421(18) . ?
C33 N4 1.432(15) . ?
C34 H34 0.9300 . ?
C34 C35 1.398(17) . ?
C35 H35 0.9300 . ?
C35 C36 1.39(2) . ?
C36 C37 1.34(2) . ?
C36 F4 1.376(15) . ?
C37 H37 0.9300 . ?
C37 C38 1.378(18) . ?
C38 H38 0.9300 . ?
C39 H39 0.9800 . ?
C39 C40 1.506(18) . ?
C39 C46 1.429(19) . ?
C39 Rh2 2.110(14) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.52(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.518(19) . ?
C42 H42 0.9800 . ?
C42 C43 1.391(18) . ?
C42 Rh2 2.191(12) . ?
C43 H43 0.9800 . ?
C43 C44 1.495(19) . ?
C43 Rh2 2.192(12) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.56(2) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.47(2) . ?
C46 H46 0.9800 . ?
C46 Rh2 2.104(13) . ?
Cl2 Rh2 2.400(3) . ?
C47 N5 1.368(16) . ?
C47 N6 1.338(16) . ?
C47 Rh3 2.030(12) . ?
C48 H48 0.9300 . ?
C48 C49 1.33(2) . ?
C48 N6 1.406(18) . ?
C49 H49 0.9300 . ?
C49 N5 1.392(15) . ?
C50 C51 1.392(19) . ?
C50 C55 1.381(17) . ?
C50 N5 1.422(16) . ?
C51 H51 0.9300 . ?
C51 C52 1.37(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.38(2) . ?
C53 C54 1.386(18) . ?
C53 F5 1.389(17) . ?
C54 H54 0.9300 . ?
C54 C55 1.376(18) . ?
C55 H55 0.9300 . ?
C56 C57 1.408(18) . ?
C56 C61 1.372(19) . ?
C56 N6 1.448(18) . ?
C57 H57 0.9300 . ?
C57 C58 1.39(2) . ?
C58 H58 0.9300 . ?
C58 C59 1.39(2) . ?
C59 C60 1.369(19) . ?
C59 F6 1.359(18) . ?
C60 H60 0.9300 . ?
C60 C61 1.354(19) . ?
C61 H61 0.9300 . ?
C62 H62 0.9800 . ?
C62 C63 1.526(19) . ?
C62 C69 1.39(2) . ?
C62 Rh3 2.097(13) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.53(2) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.530(18) . ?
C65 H65 0.9800 . ?
C65 C66 1.339(17) . ?
C65 Rh3 2.170(12) . ?
C66 H66 0.9800 . ?
C66 C67 1.512(18) . ?
C66 Rh3 2.217(12) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.508(19) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.532(18) . ?
C69 H69 0.9800 . ?
C69 Rh3 2.073(14) . ?
Cl3 Rh3 2.419(3) . ?
C70 N7 1.368(15) . ?
C70 N8 1.341(16) . ?
C70 Rh4 2.015(14) . ?
C71 H71 0.9300 . ?
C71 C72 1.331(18) . ?
C71 N8 1.418(15) . ?
C72 H72 0.9300 . ?
C72 N7 1.407(16) . ?
C73 C74 1.39(2) . ?
C73 C78 1.354(18) . ?
C73 N7 1.440(16) . ?
C74 H74 0.9300 . ?
C74 C75 1.335(19) . ?
C75 H75 0.9300 . ?
C75 C76 1.340(18) . ?
C76 C77 1.42(2) . ?
C76 F7 1.348(16) . ?
C77 H77 0.9300 . ?
C77 C78 1.36(2) . ?
C78 H78 0.9300 . ?
C84 H84 0.9300 . ?
C84 C79 1.3900 . ?
C84 C83 1.3900 . ?
C79 C80 1.3900 . ?
C79 N8 1.423(11) . ?
C80 H80 0.9300 . ?
C80 C81 1.3900 . ?
C81 H81 0.9300 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C82 F8 1.329(9) . ?
C83 H83 0.9300 . ?
C85 H85 0.9800 . ?
C85 C86 1.530(19) . ?
C85 C92 1.353(18) . ?
C85 Rh4 2.228(13) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C87 1.54(2) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.522(17) . ?
C88 H88 0.9800 . ?
C88 C89 1.425(18) . ?
C88 Rh4 2.129(13) . ?
C89 H89 0.9800 . ?
C89 C90 1.538(17) . ?
C89 Rh4 2.113(13) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 C91 1.509(19) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.524(19) . ?
C92 H92 0.9800 . ?
C92 Rh4 2.185(14) . ?
Cl4 Rh4 2.416(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 Rh1 121.0(10) . . ?
N2 C1 N1 104.1(11) . . ?
N2 C1 Rh1 134.4(9) . . ?
C3 C2 H2 127.5 . . ?
C3 C2 N2 105.0(12) . . ?
N2 C2 H2 127.5 . . ?
C2 C3 H3 126.8 . . ?
C2 C3 N1 106.5(12) . . ?
N1 C3 H3 126.8 . . ?
C5 C4 C9 119.7(14) . . ?
C5 C4 N1 120.5(14) . . ?
C9 C4 N1 119.7(13) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(14) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.5(15) . . ?
C7 C6 H6 121.3 . . ?
C6 C7 C8 125.5(16) . . ?
C6 C7 F1 116.9(16) . . ?
C8 C7 F1 117.6(15) . . ?
C7 C8 H8 121.2 . . ?
C7 C8 C9 117.6(15) . . ?
C9 C8 H8 121.2 . . ?
C4 C9 H9 120.3 . . ?
C8 C9 C4 119.4(14) . . ?
C8 C9 H9 120.3 . . ?
C11 C10 N2 119.2(13) . . ?
C15 C10 C11 122.6(13) . . ?
C15 C10 N2 118.1(13) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 118.9(14) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(14) . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 121.5(15) . . ?
F2 C13 C12 118.3(15) . . ?
F2 C13 C14 120.3(16) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(16) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 117.1(14) . . ?
C10 C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
C17 C16 H16 114.9 . . ?
C17 C16 Rh1 110.2(10) . . ?
C23 C16 H16 114.9 . . ?
C23 C16 C17 123.3(15) . . ?
C23 C16 Rh1 70.3(8) . . ?
Rh1 C16 H16 114.9 . . ?
C16 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
C16 C17 C18 114.6(12) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C17 C18 C19 111.6(12) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C18 C19 H19 115.3 . . ?
C18 C19 Rh1 109.3(10) . . ?
C20 C19 C18 122.6(16) . . ?
C20 C19 H19 115.3 . . ?
C20 C19 Rh1 70.1(8) . . ?
Rh1 C19 H19 115.3 . . ?
C19 C20 H20 115.1 . . ?
C19 C20 C21 122.6(15) . . ?
C19 C20 Rh1 73.4(9) . . ?
C21 C20 H20 115.1 . . ?
C21 C20 Rh1 107.5(10) . . ?
Rh1 C20 H20 115.1 . . ?
C20 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 C20 115.5(14) . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C21 C22 C23 112.1(15) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C16 C23 C22 125.7(14) . . ?
C16 C23 H23 113.3 . . ?
C16 C23 Rh1 70.2(8) . . ?
C22 C23 H23 113.3 . . ?
C22 C23 Rh1 113.3(12) . . ?
Rh1 C23 H23 113.3 . . ?
C1 N1 C3 111.4(12) . . ?
C1 N1 C4 126.1(11) . . ?
C3 N1 C4 122.4(12) . . ?
C1 N2 C2 113.0(11) . . ?
C1 N2 C10 127.6(11) . . ?
C2 N2 C10 119.3(11) . . ?
C1 Rh1 C16 90.9(5) . . ?
C1 Rh1 C19 170.3(6) . . ?
C1 Rh1 C20 152.7(5) . . ?
C1 Rh1 C23 89.2(6) . . ?
C1 Rh1 Cl1 91.8(4) . . ?
C16 Rh1 C19 82.3(6) . . ?
C16 Rh1 C20 99.6(6) . . ?
C16 Rh1 C23 39.5(6) . . ?
C16 Rh1 Cl1 154.1(4) . . ?
C19 Rh1 Cl1 91.4(5) . . ?
C20 Rh1 C19 36.5(5) . . ?
C20 Rh1 Cl1 89.6(4) . . ?
C23 Rh1 C19 89.9(7) . . ?
C23 Rh1 C20 83.3(6) . . ?
C23 Rh1 Cl1 166.3(5) . . ?
N3 C24 Rh2 127.0(10) . . ?
N4 C24 N3 104.5(11) . . ?
N4 C24 Rh2 128.5(9) . . ?
C26 C25 H25 126.8 . . ?
C26 C25 N4 106.4(12) . . ?
N4 C25 H25 126.8 . . ?
C25 C26 H26 126.1 . . ?
C25 C26 N3 107.8(12) . . ?
N3 C26 H26 126.1 . . ?
C32 C27 C28 117.8(13) . . ?
C32 C27 N3 120.9(13) . . ?
N3 C27 C28 121.2(12) . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(13) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 122.1 . . ?
C30 C29 C28 115.9(14) . . ?
C30 C29 H29 122.1 . . ?
C31 C30 C29 123.1(14) . . ?
C31 C30 F3 120.4(14) . . ?
F3 C30 C29 116.4(13) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.1(14) . . ?
C32 C31 H31 120.4 . . ?
C27 C32 H32 118.6 . . ?
C31 C32 C27 122.7(14) . . ?
C31 C32 H32 118.6 . . ?
C34 C33 C38 120.6(12) . . ?
C34 C33 N4 119.3(12) . . ?
C38 C33 N4 120.2(11) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 C33 118.5(13) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 121.1 . . ?
C36 C35 C34 117.8(13) . . ?
C36 C35 H35 121.1 . . ?
C37 C36 C35 125.1(14) . . ?
C37 C36 F4 118.1(16) . . ?
F4 C36 C35 116.8(15) . . ?
C36 C37 H37 120.6 . . ?
C36 C37 C38 118.8(15) . . ?
C38 C37 H37 120.6 . . ?
C33 C38 H38 120.3 . . ?
C37 C38 C33 119.3(14) . . ?
C37 C38 H38 120.3 . . ?
C40 C39 H39 114.4 . . ?
C40 C39 Rh2 110.6(10) . . ?
C46 C39 H39 114.4 . . ?
C46 C39 C40 124.7(13) . . ?
C46 C39 Rh2 70.0(8) . . ?
Rh2 C39 H39 114.4 . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C39 C40 C41 113.8(12) . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 C40 112.3(12) . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C41 C42 H42 114.2 . . ?
C41 C42 Rh2 111.6(10) . . ?
C43 C42 C41 123.7(14) . . ?
C43 C42 H42 114.2 . . ?
C43 C42 Rh2 71.5(7) . . ?
Rh2 C42 H42 114.2 . . ?
C42 C43 H43 114.2 . . ?
C42 C43 C44 126.0(13) . . ?
C42 C43 Rh2 71.5(7) . . ?
C44 C43 H43 114.2 . . ?
C44 C43 Rh2 108.1(9) . . ?
Rh2 C43 H43 114.2 . . ?
C43 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
C43 C44 C45 113.5(13) . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 C44 111.9(12) . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C39 C46 C45 124.9(13) . . ?
C39 C46 H46 113.0 . . ?
C39 C46 Rh2 70.4(8) . . ?
C45 C46 H46 113.0 . . ?
C45 C46 Rh2 115.8(10) . . ?
Rh2 C46 H46 113.0 . . ?
C24 N3 C26 110.1(11) . . ?
C24 N3 C27 126.7(11) . . ?
C27 N3 C26 123.0(11) . . ?
C24 N4 C25 111.1(10) . . ?
C24 N4 C33 125.4(10) . . ?
C25 N4 C33 123.5(11) . . ?
C24 Rh2 C39 91.1(5) . . ?
C24 Rh2 C42 164.2(5) . . ?
C24 Rh2 C43 158.8(5) . . ?
C24 Rh2 C46 94.0(6) . . ?
C24 Rh2 Cl2 89.4(4) . . ?
C39 Rh2 C42 81.5(5) . . ?
C39 Rh2 C43 97.7(5) . . ?
C39 Rh2 Cl2 157.9(4) . . ?
C42 Rh2 C43 37.0(5) . . ?
C42 Rh2 Cl2 92.2(4) . . ?
C43 Rh2 Cl2 89.5(4) . . ?
C46 Rh2 C39 39.6(5) . . ?
C46 Rh2 C42 89.3(6) . . ?
C46 Rh2 C43 81.0(6) . . ?
C46 Rh2 Cl2 162.2(4) . . ?
N5 C47 Rh3 130.6(9) . . ?
N6 C47 N5 104.4(11) . . ?
N6 C47 Rh3 124.9(10) . . ?
C49 C48 H48 126.5 . . ?
C49 C48 N6 106.9(12) . . ?
N6 C48 H48 126.5 . . ?
C48 C49 H49 126.6 . . ?
C48 C49 N5 106.7(13) . . ?
N5 C49 H49 126.6 . . ?
C51 C50 N5 119.4(12) . . ?
C55 C50 C51 119.2(13) . . ?
C55 C50 N5 121.3(13) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.4(15) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 121.3 . . ?
C51 C52 C53 117.4(15) . . ?
C53 C52 H52 121.3 . . ?
C52 C53 C54 123.1(15) . . ?
C52 C53 F5 118.5(14) . . ?
C54 C53 F5 118.4(14) . . ?
C53 C54 H54 121.1 . . ?
C55 C54 C53 117.8(14) . . ?
C55 C54 H54 121.1 . . ?
C50 C55 H55 119.5 . . ?
C54 C55 C50 120.9(14) . . ?
C54 C55 H55 119.5 . . ?
C57 C56 N6 115.8(13) . . ?
C61 C56 C57 120.4(14) . . ?
C61 C56 N6 123.7(12) . . ?
C56 C57 H57 120.7 . . ?
C58 C57 C56 118.7(15) . . ?
C58 C57 H57 120.7 . . ?
C57 C58 H58 120.9 . . ?
C57 C58 C59 118.2(15) . . ?
C59 C58 H58 120.9 . . ?
C60 C59 C58 122.7(16) . . ?
F6 C59 C58 117.1(14) . . ?
F6 C59 C60 120.1(15) . . ?
C59 C60 H60 120.7 . . ?
C61 C60 C59 118.6(15) . . ?
C61 C60 H60 120.7 . . ?
C56 C61 H61 119.4 . . ?
C60 C61 C56 121.3(13) . . ?
C60 C61 H61 119.4 . . ?
C63 C62 H62 113.5 . . ?
C63 C62 Rh3 113.9(9) . . ?
C69 C62 H62 113.5 . . ?
C69 C62 C63 125.2(13) . . ?
C69 C62 Rh3 69.6(8) . . ?
Rh3 C62 H62 113.5 . . ?
C62 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
C62 C63 C64 112.6(12) . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C63 C64 H64A 109.1 . . ?
C63 C64 H64B 109.1 . . ?
H64A C64 H64B 107.9 . . ?
C65 C64 C63 112.4(12) . . ?
C65 C64 H64A 109.1 . . ?
C65 C64 H64B 109.1 . . ?
C64 C65 H65 114.0 . . ?
C64 C65 Rh3 108.3(9) . . ?
C66 C65 C64 125.1(14) . . ?
C66 C65 H65 114.0 . . ?
C66 C65 Rh3 74.1(8) . . ?
Rh3 C65 H65 114.0 . . ?
C65 C66 H66 114.1 . . ?
C65 C66 C67 125.2(14) . . ?
C65 C66 Rh3 70.4(7) . . ?
C67 C66 H66 114.1 . . ?
C67 C66 Rh3 110.9(9) . . ?
Rh3 C66 H66 114.1 . . ?
C66 C67 H67A 109.3 . . ?
C66 C67 H67B 109.3 . . ?
H67A C67 H67B 107.9 . . ?
C68 C67 C66 111.8(11) . . ?
C68 C67 H67A 109.3 . . ?
C68 C67 H67B 109.3 . . ?
C67 C68 H68A 108.7 . . ?
C67 C68 H68B 108.7 . . ?
C67 C68 C69 114.4(12) . . ?
H68A C68 H68B 107.6 . . ?
C69 C68 H68A 108.7 . . ?
C69 C68 H68B 108.7 . . ?
C62 C69 C68 123.8(14) . . ?
C62 C69 H69 114.6 . . ?
C62 C69 Rh3 71.5(8) . . ?
C68 C69 H69 114.6 . . ?
C68 C69 Rh3 109.8(10) . . ?
Rh3 C69 H69 114.6 . . ?
C47 N5 C49 110.9(11) . . ?
C47 N5 C50 128.9(11) . . ?
C49 N5 C50 120.2(12) . . ?
C47 N6 C48 111.0(13) . . ?
C47 N6 C56 126.5(12) . . ?
C48 N6 C56 122.5(12) . . ?
C47 Rh3 C62 90.2(5) . . ?
C47 Rh3 C65 157.0(5) . . ?
C47 Rh3 C66 166.7(5) . . ?
C47 Rh3 C69 89.0(5) . . ?
C47 Rh3 Cl3 90.7(4) . . ?
C62 Rh3 C65 82.2(6) . . ?
C62 Rh3 C66 89.0(5) . . ?
C62 Rh3 Cl3 163.7(5) . . ?
C65 Rh3 C66 35.5(5) . . ?
C65 Rh3 Cl3 90.7(4) . . ?
C66 Rh3 Cl3 93.7(4) . . ?
C69 Rh3 C62 39.0(6) . . ?
C69 Rh3 C65 98.2(5) . . ?
C69 Rh3 C66 82.1(5) . . ?
C69 Rh3 Cl3 157.3(4) . . ?
N7 C70 Rh4 129.0(10) . . ?
N8 C70 N7 103.1(11) . . ?
N8 C70 Rh4 127.9(10) . . ?
C72 C71 H71 127.4 . . ?
C72 C71 N8 105.2(12) . . ?
N8 C71 H71 127.4 . . ?
C71 C72 H72 126.3 . . ?
C71 C72 N7 107.3(11) . . ?
N7 C72 H72 126.3 . . ?
C74 C73 N7 121.1(12) . . ?
C78 C73 C74 120.3(13) . . ?
C78 C73 N7 118.6(14) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 C73 120.5(13) . . ?
C75 C74 H74 119.7 . . ?
C74 C75 H75 119.9 . . ?
C74 C75 C76 120.2(15) . . ?
C76 C75 H75 119.9 . . ?
C75 C76 C77 120.6(13) . . ?
C75 C76 F7 121.2(14) . . ?
F7 C76 C77 118.2(13) . . ?
C76 C77 H77 120.8 . . ?
C78 C77 C76 118.5(14) . . ?
C78 C77 H77 120.8 . . ?
C73 C78 C77 120.0(15) . . ?
C73 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C84 H84 120.0 . . ?
C79 C84 C83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C79 C80 120.0 . . ?
C84 C79 N8 119.7(7) . . ?
C80 C79 N8 120.2(7) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 C83 120.0 . . ?
F8 C82 C81 118.0(8) . . ?
F8 C82 C83 122.0(8) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C86 C85 H85 114.3 . . ?
C86 C85 Rh4 109.7(10) . . ?
C92 C85 H85 114.3 . . ?
C92 C85 C86 125.2(14) . . ?
C92 C85 Rh4 70.5(8) . . ?
Rh4 C85 H85 114.3 . . ?
C85 C86 H86A 108.8 . . ?
C85 C86 H86B 108.8 . . ?
C85 C86 C87 113.7(12) . . ?
H86A C86 H86B 107.7 . . ?
C87 C86 H86A 108.8 . . ?
C87 C86 H86B 108.8 . . ?
C86 C87 H87A 108.8 . . ?
C86 C87 H87B 108.8 . . ?
H87A C87 H87B 107.7 . . ?
C88 C87 C86 113.6(12) . . ?
C88 C87 H87A 108.8 . . ?
C88 C87 H87B 108.8 . . ?
C87 C88 H88 114.2 . . ?
C87 C88 Rh4 109.7(9) . . ?
C89 C88 C87 125.9(14) . . ?
C89 C88 H88 114.2 . . ?
C89 C88 Rh4 69.8(7) . . ?
Rh4 C88 H88 114.2 . . ?
C88 C89 H89 114.9 . . ?
C88 C89 C90 121.7(12) . . ?
C88 C89 Rh4 71.0(8) . . ?
C90 C89 H89 114.9 . . ?
C90 C89 Rh4 111.8(9) . . ?
Rh4 C89 H89 114.9 . . ?
C89 C90 H90A 108.9 . . ?
C89 C90 H90B 108.9 . . ?
H90A C90 H90B 107.7 . . ?
C91 C90 C89 113.5(11) . . ?
C91 C90 H90A 108.9 . . ?
C91 C90 H90B 108.9 . . ?
C90 C91 H91A 108.8 . . ?
C90 C91 H91B 108.8 . . ?
C90 C91 C92 113.7(12) . . ?
H91A C91 H91B 107.7 . . ?
C92 C91 H91A 108.8 . . ?
C92 C91 H91B 108.8 . . ?
C85 C92 C91 124.5(14) . . ?
C85 C92 H92 114.5 . . ?
C85 C92 Rh4 73.9(9) . . ?
C91 C92 H92 114.5 . . ?
C91 C92 Rh4 107.0(9) . . ?
Rh4 C92 H92 114.5 . . ?
C70 N7 C72 111.3(11) . . ?
C70 N7 C73 125.5(12) . . ?
C72 N7 C73 123.1(11) . . ?
C70 N8 C71 113.0(11) . . ?
C70 N8 C79 126.6(10) . . ?
C71 N8 C79 120.3(11) . . ?
C70 Rh4 C85 164.5(6) . . ?
C70 Rh4 C88 89.5(5) . . ?
C70 Rh4 C89 91.8(5) . . ?
C70 Rh4 C92 159.8(5) . . ?
C70 Rh4 Cl4 91.1(4) . . ?
C85 Rh4 Cl4 91.1(4) . . ?
C88 Rh4 C85 82.7(5) . . ?
C88 Rh4 C92 98.7(6) . . ?
C88 Rh4 Cl4 157.4(4) . . ?
C89 Rh4 C85 90.5(5) . . ?
C89 Rh4 C88 39.3(5) . . ?
C89 Rh4 C92 83.2(6) . . ?
C89 Rh4 Cl4 163.1(4) . . ?
C92 Rh4 C85 35.7(5) . . ?
C92 Rh4 Cl4 88.3(4) . . ?

_olex2_date_sample_data_collection 2018-02-09
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.067
_oxdiff_exptl_absorpt_empirical_full_min 0.652
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(5)
2 0.47(5)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aab76
_database_code_depnum_ccdc_archive 'CCDC 1902667'
loop_
_audit_author_name
_audit_author_address
'Sultan Alkaabi'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;
_audit_creation_date             2019-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_systematic        
rhodium(cycloocatdienyl)(1,3-bis(phenyl)imidazol-2-ylidene)chloride
_chemical_name_common            Rh(cod)Cl(IPh)
_chemical_formula_moiety         'C23 H24 Cl N2 Rh'
_chemical_formula_sum            'C23 H24 Cl N2 Rh'
_chemical_formula_weight         466.80
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            'clear light yellow'
_diffrn_ambient_temperature      150.0(2)
_chemical_oxdiff_formula         C23H24N2RhCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8815(3)
_cell_length_b                   8.3839(3)
_cell_length_c                   20.2800(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.716(3)
_cell_angle_gamma                90
_cell_volume                     2010.11(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5731
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      27.7830
_cell_measurement_theta_min      3.0840
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14846
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.979
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  89.00   1.00    9.14    --   20.02  37.00 -30.00   94
  2  ω      3.00  56.00   1.00    9.14    --   20.02  57.00 150.00   53
  3  ω    -49.00  48.00   1.00    9.14    --   20.02 -37.00 150.00   97
  4  ω    -20.00  14.00   1.00    9.14    --  -18.77 -99.00  60.00   34
  5  ω    -10.00  16.00   1.00    9.14    --  -18.77 -99.00 -90.00   26
  6  ω     34.00  62.00   1.00    9.14    --   20.02 -99.00-120.00   28
  7  ω    -84.00 -35.00   1.00    9.14    --  -18.77-178.00 -60.00   49
  8  ω    -97.00 -48.00   1.00    9.14    --  -18.77-178.00 -90.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0400731000
_diffrn_orient_matrix_UB_12      -0.0536215000
_diffrn_orient_matrix_UB_13      0.0159943000
_diffrn_orient_matrix_UB_21      -0.0095526000
_diffrn_orient_matrix_UB_22      -0.0537009000
_diffrn_orient_matrix_UB_23      -0.0270220000
_diffrn_orient_matrix_UB_31      0.0436269000
_diffrn_orient_matrix_UB_32      0.0374380000
_diffrn_orient_matrix_UB_33      -0.0157739000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3390
_reflns_number_total             3952
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3952
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.061
_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/[σ²(Fo²)+(0.0197P)²+0.6185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0711
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C17(H17), C20(H20), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C22(H22A,H22B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1271(2) 0.6876(4) 0.29462(14) 0.0212(7) Uani 1 1 d . . . . .
C2 C 0.0695(3) 0.7068(4) 0.18428(15) 0.0284(8) Uani 1 1 d . . . . .
H2 H 0.0726 0.7158 0.1388 0.034 Uiso 1 1 calc R . . . .
C3 C -0.0239(3) 0.6957(4) 0.21528(15) 0.0288(8) Uani 1 1 d . . . . .
H3 H -0.0980 0.6961 0.1957 0.035 Uiso 1 1 calc R . . . .
C4 C -0.0658(2) 0.6884(4) 0.33307(15) 0.0226(7) Uani 1 1 d . . . . .
C5 C -0.1646(3) 0.7772(4) 0.32125(16) 0.0298(8) Uani 1 1 d . . . . .
H5 H -0.1806 0.8310 0.2813 0.036 Uiso 1 1 calc R . . . .
C6 C -0.2389(3) 0.7847(4) 0.36964(17) 0.0355(9) Uani 1 1 d . . . . .
H6 H -0.3052 0.8438 0.3621 0.043 Uiso 1 1 calc R . . . .
C7 C -0.2152(3) 0.7051(4) 0.42895(17) 0.0333(9) Uani 1 1 d . . . . .
H7 H -0.2653 0.7106 0.4613 0.040 Uiso 1 1 calc R . . . .
C8 C -0.1168(3) 0.6172(4) 0.44024(16) 0.0321(8) Uani 1 1 d . . . . .
H8 H -0.1004 0.5650 0.4805 0.038 Uiso 1 1 calc R . . . .
C9 C -0.0422(2) 0.6064(4) 0.39176(15) 0.0283(8) Uani 1 1 d . . . . .
H9 H 0.0229 0.5446 0.3989 0.034 Uiso 1 1 calc R . . . .
C10 C 0.2758(2) 0.7292(4) 0.21742(14) 0.0223(7) Uani 1 1 d . . . . .
C11 C 0.3632(3) 0.6366(4) 0.24647(15) 0.0290(8) Uani 1 1 d . . . . .
H11 H 0.3495 0.5559 0.2761 0.035 Uiso 1 1 calc R . . . .
C12 C 0.4722(3) 0.6673(4) 0.23027(17) 0.0346(9) Uani 1 1 d . . . . .
H12 H 0.5324 0.6075 0.2499 0.042 Uiso 1 1 calc R . . . .
C13 C 0.4920(3) 0.7859(4) 0.18536(16) 0.0329(9) Uani 1 1 d . . . . .
H13 H 0.5650 0.8043 0.1743 0.040 Uiso 1 1 calc R . . . .
C14 C 0.4037(3) 0.8761(4) 0.15714(16) 0.0351(9) Uani 1 1 d . . . . .
H14 H 0.4171 0.9554 0.1268 0.042 Uiso 1 1 calc R . . . .
C15 C 0.2948(3) 0.8502(4) 0.17345(15) 0.0300(8) Uani 1 1 d . . . . .
H15 H 0.2352 0.9132 0.1551 0.036 Uiso 1 1 calc R . . . .
C16 C 0.3813(3) 0.6928(4) 0.44910(16) 0.0302(8) Uani 1 1 d . . . . .
H16 H 0.4227 0.5915 0.4532 0.036 Uiso 1 1 calc R . . . .
C17 C 0.2923(3) 0.7030(4) 0.48681(15) 0.0282(8) Uani 1 1 d . . . . .
H17 H 0.2802 0.6068 0.5126 0.034 Uiso 1 1 calc R . . . .
C18 C 0.2534(3) 0.8557(5) 0.51739(15) 0.0351(9) Uani 1 1 d . . . . .
H18A H 0.3161 0.9301 0.5232 0.042 Uiso 1 1 calc R . . . .
H18B H 0.2297 0.8325 0.5608 0.042 Uiso 1 1 calc R . . . .
C19 C 0.1552(3) 0.9326(5) 0.47409(16) 0.0389(9) Uani 1 1 d . . . . .
H19A H 0.0848 0.8845 0.4844 0.047 Uiso 1 1 calc R . . . .
H19B H 0.1522 1.0453 0.4847 0.047 Uiso 1 1 calc R . . . .
C20 C 0.1656(3) 0.9142(4) 0.40129(16) 0.0317(8) Uani 1 1 d . . . . .
H20 H 0.0970 0.9439 0.3731 0.038 Uiso 1 1 calc R . . . .
C21 C 0.2647(3) 0.9303(4) 0.37021(16) 0.0343(9) Uani 1 1 d . . . . .
H21 H 0.2522 0.9688 0.3244 0.041 Uiso 1 1 calc R . . . .
C22 C 0.3791(3) 0.9769(5) 0.40546(18) 0.0455(11) Uani 1 1 d . . . . .
H22A H 0.4200 1.0401 0.3757 0.055 Uiso 1 1 calc R . . . .
H22B H 0.3674 1.0426 0.4435 0.055 Uiso 1 1 calc R . . . .
C23 C 0.4504(3) 0.8332(5) 0.42848(19) 0.0445(11) Uani 1 1 d . . . . .
H23A H 0.4939 0.7997 0.3929 0.053 Uiso 1 1 calc R . . . .
H23B H 0.5034 0.8646 0.4657 0.053 Uiso 1 1 calc R . . . .
Cl1 Cl 0.23515(6) 0.39947(10) 0.38276(4) 0.02732(19) Uani 1 1 d . . . . .
N1 N 0.1612(2) 0.7026(3) 0.23226(12) 0.0239(6) Uani 1 1 d . . . . .
N2 N 0.0109(2) 0.6834(3) 0.28247(12) 0.0224(6) Uani 1 1 d . . . . .
Rh1 Rh 0.22702(2) 0.68644(3) 0.38103(2) 0.01913(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.372(3) . ?
C1 N2 1.379(4) . ?
C1 Rh1 2.016(3) . ?
C2 C3 1.332(4) . ?
C2 N1 1.387(4) . ?
C3 N2 1.388(4) . ?
C4 C5 1.390(4) . ?
C4 C9 1.379(4) . ?
C4 N2 1.439(4) . ?
C5 C6 1.386(4) . ?
C6 C7 1.380(5) . ?
C7 C8 1.381(5) . ?
C8 C9 1.391(4) . ?
C10 C11 1.380(4) . ?
C10 C15 1.384(4) . ?
C10 N1 1.441(4) . ?
C11 C12 1.392(4) . ?
C12 C13 1.384(5) . ?
C13 C14 1.371(5) . ?
C14 C15 1.385(4) . ?
C16 C17 1.368(4) . ?
C16 C23 1.518(5) . ?
C16 Rh1 2.183(3) . ?
C17 C18 1.515(5) . ?
C17 Rh1 2.212(3) . ?
C18 C19 1.531(5) . ?
C19 C20 1.502(4) . ?
C20 C21 1.397(5) . ?
C20 Rh1 2.100(3) . ?
C21 C22 1.522(5) . ?
C21 Rh1 2.109(3) . ?
C22 C23 1.519(5) . ?
Cl1 Rh1 2.4080(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 102.7(2) . . ?
N1 C1 Rh1 126.8(2) . . ?
N2 C1 Rh1 130.4(2) . . ?
C3 C2 N1 107.5(3) . . ?
C2 C3 N2 106.8(3) . . ?
C5 C4 N2 118.4(3) . . ?
C9 C4 C5 120.8(3) . . ?
C9 C4 N2 120.8(3) . . ?
C6 C5 C4 119.3(3) . . ?
C7 C6 C5 120.4(3) . . ?
C6 C7 C8 119.9(3) . . ?
C7 C8 C9 120.4(3) . . ?
C4 C9 C8 119.2(3) . . ?
C11 C10 C15 121.6(3) . . ?
C11 C10 N1 120.7(3) . . ?
C15 C10 N1 117.7(3) . . ?
C10 C11 C12 118.2(3) . . ?
C13 C12 C11 120.8(3) . . ?
C14 C13 C12 119.8(3) . . ?
C13 C14 C15 120.5(3) . . ?
C10 C15 C14 119.0(3) . . ?
C17 C16 C23 125.1(3) . . ?
C17 C16 Rh1 73.00(18) . . ?
C23 C16 Rh1 106.7(2) . . ?
C16 C17 C18 124.5(3) . . ?
C16 C17 Rh1 70.73(17) . . ?
C18 C17 Rh1 111.0(2) . . ?
C17 C18 C19 111.6(3) . . ?
C20 C19 C18 112.8(3) . . ?
C19 C20 Rh1 110.5(2) . . ?
C21 C20 C19 126.1(3) . . ?
C21 C20 Rh1 70.99(19) . . ?
C20 C21 C22 124.5(3) . . ?
C20 C21 Rh1 70.24(19) . . ?
C22 C21 Rh1 112.9(2) . . ?
C23 C22 C21 112.7(3) . . ?
C16 C23 C22 113.6(3) . . ?
C1 N1 C2 111.5(2) . . ?
C1 N1 C10 125.4(3) . . ?
C2 N1 C10 122.8(2) . . ?
C1 N2 C3 111.6(2) . . ?
C1 N2 C4 124.5(2) . . ?
C3 N2 C4 123.4(2) . . ?
C1 Rh1 C16 159.10(12) . . ?
C1 Rh1 C17 164.13(12) . . ?
C1 Rh1 C20 88.82(12) . . ?
C1 Rh1 C21 91.01(13) . . ?
C1 Rh1 Cl1 92.11(9) . . ?
C16 Rh1 C17 36.27(11) . . ?
C16 Rh1 Cl1 89.15(10) . . ?
C17 Rh1 Cl1 92.22(9) . . ?
C20 Rh1 C16 98.09(13) . . ?
C20 Rh1 C17 81.28(13) . . ?
C20 Rh1 C21 38.77(13) . . ?
C20 Rh1 Cl1 156.94(10) . . ?
C21 Rh1 C16 82.44(13) . . ?
C21 Rh1 C17 89.00(12) . . ?
C21 Rh1 Cl1 164.03(10) . . ?

_olex2_date_sample_data_collection 2018-03-04
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.505
_oxdiff_exptl_absorpt_empirical_full_min 0.839

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aab16
_database_code_depnum_ccdc_archive 'CCDC 1902666'
loop_
_audit_author_name
_audit_author_address
'Sultan Alkaabi'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;
_audit_creation_date             2019-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            Rh(cod)Cl(26-F2-IPh)
_chemical_name_systematic        
;
  rhodium(cycloocatdienyl)(1,3-bis(2,6-difluorophenyl)imidazol-2-ylidene)chloride
;
_chemical_formula_moiety         'C23 H20 Cl F4 N2 Rh'
_chemical_formula_sum            'C23 H20 Cl F4 N2 Rh'
_chemical_formula_weight         538.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         C23H20F4N2RhCl
_chemical_oxdiff_usercomment     PJC
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.7678(8)
_cell_length_b                   10.2888(6)
_cell_length_c                   30.2124(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.959(6)
_cell_angle_gamma                90
_cell_volume                     4238.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3080
_cell_measurement_temperature    150.0(3)
_cell_measurement_theta_max      22.9890
_cell_measurement_theta_min      3.4360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_av_unetI/netI     0.1204
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14924
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.927
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  37.00   1.00    5.00    --   21.65 -57.00 -30.00   73
  2  ω      9.00  82.00   1.00    5.00    --   21.65-126.00 -32.00   73
  3  ω    -45.00  96.00   1.00    5.00    --   21.65  19.00 150.00  141
  4  ω     35.00  92.00   1.00    5.00    --   21.65 178.00 -60.00   57
  5  ω     28.00  63.00   1.00    5.00    --   21.65  57.00-180.00   35
  6  ω    -81.00 -32.00   1.00    5.00    --  -20.32 126.00  43.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0453237000
_diffrn_orient_matrix_UB_12      0.0011395000
_diffrn_orient_matrix_UB_13      0.0143934000
_diffrn_orient_matrix_UB_21      0.0225093000
_diffrn_orient_matrix_UB_22      0.0307334000
_diffrn_orient_matrix_UB_23      -0.0169628000
_diffrn_orient_matrix_UB_31      -0.0120530000
_diffrn_orient_matrix_UB_32      0.0617118000
_diffrn_orient_matrix_UB_33      0.0082028000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2805
_reflns_number_total             4160
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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)'
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.054
_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/[σ²(Fo²)+(0.0103P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.1032
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Fixed occupancy and ADP/Uiso:
 C23, H23A, H23B
2.b Ternary CH refined with riding coordinates:
 C16(H16), C17(H17), C20(H20), C21(H21)
2.c Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C22(H22A,H22B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.65480(3) 0.66595(4) 0.36771(2) 0.02256(15) Uani 1 1 d . . . . .
Cl1 Cl 0.73666(11) 0.86856(14) 0.38396(5) 0.0305(4) Uani 1 1 d . . . . .
F1 F 0.3498(2) 0.6380(3) 0.24769(11) 0.0353(9) Uani 1 1 d . . . . .
F2 F 0.6487(2) 0.8620(3) 0.27772(11) 0.0361(9) Uani 1 1 d . . . . .
F3 F 0.4579(3) 0.6166(3) 0.43632(11) 0.0417(10) Uani 1 1 d . . . . .
F4 F 0.5612(3) 1.0444(3) 0.41469(12) 0.0442(10) Uani 1 1 d . . . . .
N1 N 0.4753(3) 0.8214(5) 0.37674(16) 0.0255(12) Uani 1 1 d . . . . .
N2 N 0.4728(3) 0.7856(4) 0.30664(15) 0.0228(12) Uani 1 1 d . . . . .
C1 C 0.5279(4) 0.7621(5) 0.34731(18) 0.0219(14) Uani 1 1 d . . . . .
C2 C 0.3882(4) 0.8567(5) 0.3121(2) 0.0265(15) Uani 1 1 d . . . . .
H2 H 0.3397 0.8834 0.2894 0.032 Uiso 1 1 calc R . . . .
C3 C 0.3898(4) 0.8791(5) 0.3561(2) 0.0268(15) Uani 1 1 d . . . . .
H3 H 0.3433 0.9239 0.3697 0.032 Uiso 1 1 calc R . . . .
C4 C 0.5115(4) 0.8293(6) 0.4237(2) 0.0279(15) Uani 1 1 d . . . . .
C5 C 0.5585(5) 0.9397(6) 0.4419(2) 0.0337(16) Uani 1 1 d . . . . .
C6 C 0.6025(5) 0.9450(7) 0.4859(2) 0.0431(19) Uani 1 1 d . . . . .
H6 H 0.6352 1.0194 0.4973 0.052 Uiso 1 1 calc R . . . .
C7 C 0.5964(5) 0.8372(7) 0.5123(2) 0.045(2) Uani 1 1 d . . . . .
H7 H 0.6262 0.8387 0.5419 0.054 Uiso 1 1 calc R . . . .
C8 C 0.5476(5) 0.7278(7) 0.4961(2) 0.0411(18) Uani 1 1 d . . . . .
H8 H 0.5426 0.6567 0.5147 0.049 Uiso 1 1 calc R . . . .
C9 C 0.5061(5) 0.7244(6) 0.4521(2) 0.0346(16) Uani 1 1 d . . . . .
C10 C 0.4982(4) 0.7501(5) 0.26442(19) 0.0242(14) Uani 1 1 d . . . . .
C11 C 0.5860(4) 0.7871(6) 0.2505(2) 0.0274(15) Uani 1 1 d . . . . .
C12 C 0.6110(4) 0.7510(6) 0.2096(2) 0.0288(15) Uani 1 1 d . . . . .
H12 H 0.6713 0.7750 0.2015 0.035 Uiso 1 1 calc R . . . .
C13 C 0.5457(4) 0.6791(6) 0.1809(2) 0.0326(16) Uani 1 1 d . . . . .
H13 H 0.5607 0.6572 0.1528 0.039 Uiso 1 1 calc R . . . .
C14 C 0.4576(4) 0.6390(6) 0.1939(2) 0.0308(16) Uani 1 1 d . . . . .
H14 H 0.4142 0.5874 0.1751 0.037 Uiso 1 1 calc R . . . .
C15 C 0.4362(4) 0.6769(5) 0.23456(19) 0.0223(14) Uani 1 1 d . . . . .
C16 C 0.7974(4) 0.5642(5) 0.3794(2) 0.0269(15) Uani 1 1 d . . . . .
H16 H 0.8550 0.6205 0.3798 0.032 Uiso 1 1 calc R . . . .
C17 C 0.7552(4) 0.5642(6) 0.41843(19) 0.0271(15) Uani 1 1 d . . . . .
H17 H 0.7885 0.6225 0.4413 0.033 Uiso 1 1 calc R . . . .
C18 C 0.7041(5) 0.4552(6) 0.4374(2) 0.0370(17) Uani 1 1 d . . . . .
H18A H 0.6710 0.4876 0.4614 0.044 Uiso 1 1 calc R . . . .
H18B H 0.7522 0.3916 0.4499 0.044 Uiso 1 1 calc R . . . .
C19 C 0.6282(4) 0.3879(6) 0.4021(2) 0.0332(16) Uani 1 1 d . . . . .
H19A H 0.6605 0.3198 0.3874 0.040 Uiso 1 1 calc R . . . .
H19B H 0.5778 0.3477 0.4170 0.040 Uiso 1 1 calc R . . . .
C20 C 0.5805(4) 0.4827(5) 0.3672(2) 0.0280(15) Uani 1 1 d . . . . .
H20 H 0.5090 0.4889 0.3652 0.034 Uiso 1 1 calc R . . . .
C21 C 0.6172(4) 0.5055(5) 0.32686(19) 0.0246(14) Uani 1 1 d . . . . .
H21 H 0.5658 0.5243 0.3019 0.029 Uiso 1 1 calc R . . . .
C22 C 0.7081(4) 0.4472(6) 0.3122(2) 0.0322(16) Uani 1 1 d . . . . .
H22A H 0.7251 0.4961 0.2869 0.039 Uiso 1 1 calc R . . . .
H22B H 0.6941 0.3586 0.3023 0.039 Uiso 1 1 calc R . . . .
C23 C 0.7964(5) 0.4468(7) 0.3493(2) 0.035 Uani 1 1 d . . . . .
H23A H 0.850(4) 0.447(5) 0.3370(19) 0.042 Uiso 1 1 d . . . . .
H23B H 0.797(4) 0.360(5) 0.3633(18) 0.042 Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl1 2.3882(15) . ?
Rh1 C1 2.029(5) . ?
Rh1 C16 2.210(5) . ?
Rh1 C17 2.184(5) . ?
Rh1 C20 2.144(6) . ?
Rh1 C21 2.084(5) . ?
F1 C15 1.365(6) . ?
F2 C11 1.348(6) . ?
F3 C9 1.345(7) . ?
F4 C5 1.359(7) . ?
N1 C1 1.365(7) . ?
N1 C3 1.387(7) . ?
N1 C4 1.440(7) . ?
N2 C1 1.373(6) . ?
N2 C2 1.405(7) . ?
N2 C10 1.416(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.344(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(8) . ?
C4 C9 1.387(8) . ?
C5 C6 1.383(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.365(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(8) . ?
C10 C11 1.387(8) . ?
C10 C15 1.377(7) . ?
C11 C12 1.380(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.360(8) . ?
C16 H16 0.9800 . ?
C16 C17 1.385(8) . ?
C16 C23 1.511(8) . ?
C17 H17 0.9800 . ?
C17 C18 1.481(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.550(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.517(7) . ?
C20 H20 0.9800 . ?
C20 C21 1.401(8) . ?
C21 H21 0.9800 . ?
C21 C22 1.509(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.535(8) . ?
C23 H23A 0.88(5) . ?
C23 H23B 0.99(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 Cl1 89.93(15) . . ?
C1 Rh1 C16 171.3(2) . . ?
C1 Rh1 C17 151.9(2) . . ?
C1 Rh1 C20 92.1(2) . . ?
C1 Rh1 C21 94.2(2) . . ?
C16 Rh1 Cl1 89.83(16) . . ?
C17 Rh1 Cl1 92.24(16) . . ?
C17 Rh1 C16 36.7(2) . . ?
C20 Rh1 Cl1 168.61(16) . . ?
C20 Rh1 C16 89.8(2) . . ?
C20 Rh1 C17 80.7(2) . . ?
C21 Rh1 Cl1 152.24(17) . . ?
C21 Rh1 C16 82.0(2) . . ?
C21 Rh1 C17 96.7(2) . . ?
C21 Rh1 C20 38.7(2) . . ?
C1 N1 C3 113.0(5) . . ?
C1 N1 C4 121.7(5) . . ?
C3 N1 C4 125.2(5) . . ?
C1 N2 C2 110.5(5) . . ?
C1 N2 C10 125.9(5) . . ?
C2 N2 C10 123.5(5) . . ?
N1 C1 Rh1 122.1(4) . . ?
N1 C1 N2 103.2(5) . . ?
N2 C1 Rh1 134.7(4) . . ?
N2 C2 H2 126.1 . . ?
C3 C2 N2 107.8(5) . . ?
C3 C2 H2 126.1 . . ?
N1 C3 H3 127.2 . . ?
C2 C3 N1 105.5(5) . . ?
C2 C3 H3 127.2 . . ?
C5 C4 N1 121.1(6) . . ?
C5 C4 C9 117.1(6) . . ?
C9 C4 N1 121.7(6) . . ?
F4 C5 C4 117.5(5) . . ?
F4 C5 C6 120.3(6) . . ?
C4 C5 C6 122.2(6) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 C5 118.1(6) . . ?
C7 C6 H6 120.9 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.6(6) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.1(7) . . ?
C9 C8 H8 120.5 . . ?
F3 C9 C4 119.2(6) . . ?
F3 C9 C8 119.0(6) . . ?
C8 C9 C4 121.8(6) . . ?
C11 C10 N2 122.4(5) . . ?
C15 C10 N2 121.6(5) . . ?
C15 C10 C11 116.0(6) . . ?
F2 C11 C10 119.0(5) . . ?
F2 C11 C12 118.8(6) . . ?
C12 C11 C10 122.2(6) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(6) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(6) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.4(6) . . ?
C15 C14 H14 120.8 . . ?
F1 C15 C10 117.1(5) . . ?
C14 C15 F1 119.0(5) . . ?
C14 C15 C10 123.9(6) . . ?
Rh1 C16 H16 114.9 . . ?
C17 C16 Rh1 70.6(3) . . ?
C17 C16 H16 114.9 . . ?
C17 C16 C23 122.8(6) . . ?
C23 C16 Rh1 110.4(4) . . ?
C23 C16 H16 114.9 . . ?
Rh1 C17 H17 113.0 . . ?
C16 C17 Rh1 72.6(3) . . ?
C16 C17 H17 113.0 . . ?
C16 C17 C18 127.3(6) . . ?
C18 C17 Rh1 110.2(4) . . ?
C18 C17 H17 113.0 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C17 C18 C19 112.6(5) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C18 112.1(5) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
Rh1 C20 H20 114.7 . . ?
C19 C20 Rh1 113.6(4) . . ?
C19 C20 H20 114.7 . . ?
C21 C20 Rh1 68.3(3) . . ?
C21 C20 C19 122.6(6) . . ?
C21 C20 H20 114.7 . . ?
Rh1 C21 H21 113.1 . . ?
C20 C21 Rh1 73.0(3) . . ?
C20 C21 H21 113.1 . . ?
C20 C21 C22 127.1(6) . . ?
C22 C21 Rh1 109.9(4) . . ?
C22 C21 H21 113.1 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C21 C22 C23 113.0(5) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C16 C23 C22 112.2(5) . . ?
C16 C23 H23A 108(4) . . ?
C16 C23 H23B 118(3) . . ?
C22 C23 H23A 109(4) . . ?
C22 C23 H23B 106(3) . . ?
H23A C23 H23B 103(4) . . ?

_olex2_date_sample_data_collection 2017-12-15
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.112
_oxdiff_exptl_absorpt_empirical_full_min 0.534

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aab18
_database_code_depnum_ccdc_archive 'CCDC 1902668'
loop_
_audit_author_name
_audit_author_address
'Sultan Alkaabi'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_aab18               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.861 Why?
RESPONSE: Instrumental problems meant data collection was cut short.
;
_audit_creation_date             2019-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
  rhodium(cycloocatdienyl)(1,3-bis(2,4,6-trifluorophenyl)imidazol-2-ylidene)chloride
;
_chemical_formula_moiety         'C23 H18 Cl F6 N2 Rh'
_chemical_formula_sum            'C23 H18 Cl F6 N2 Rh'
_chemical_formula_weight         574.76
_chemical_oxdiff_formula         C23H28F6N2RhCl
_chemical_oxdiff_usercomment     PJC
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Rh -1.11611 0.93962 19.29570 14.35010 4.73425 1.28918 0.75154 8.21758 25.87490
98.60620 5.32800006866
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.6327(5)
_cell_length_b                   10.2120(5)
_cell_length_c                   13.8732(8)
_cell_angle_alpha                94.178(4)
_cell_angle_beta                 100.162(5)
_cell_angle_gamma                98.840(5)
_cell_volume                     1046.17(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3049
_cell_measurement_temperature    149.9(2)
_cell_measurement_theta_max      27.6250
_cell_measurement_theta_min      3.1270
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.8244
_exptl_crystal_description       irregular
_exptl_crystal_F_000             570.3982
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8198
_diffrn_reflns_theta_full        28.8714
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.8609
_diffrn_measured_fraction_theta_max 0.8609
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00 -19.00   1.00    2.00    --  -20.40  96.00 118.00   45
  2  ω    -85.00  44.00   1.00    2.00    --  -20.40  19.00 -90.00  129
  3  ω     39.00  66.00   1.00    2.00    --   21.65 178.00-150.00   27
  4  ω    -93.00  11.00   1.00    2.00    --  -20.40 -77.00 -60.00  104
  5  ω     46.00 104.00   1.00    2.00    --   21.65-178.00 -30.00   58
  6  ω     48.00  99.00   1.00    2.00    --   21.65-178.00 150.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0515123000
_diffrn_orient_matrix_UB_12      -0.0493674000
_diffrn_orient_matrix_UB_13      0.0217681000
_diffrn_orient_matrix_UB_21      0.0146718000
_diffrn_orient_matrix_UB_22      0.0435967000
_diffrn_orient_matrix_UB_23      0.0439217000
_diffrn_orient_matrix_UB_31      -0.0794260000
_diffrn_orient_matrix_UB_32      0.0256118000
_diffrn_orient_matrix_UB_33      -0.0179955000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3833
_reflns_number_total             4733
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.0975
_refine_diff_density_min         -1.2587
_refine_diff_density_rms         0.1895
_refine_ls_d_res_high            0.7360
_refine_ls_d_res_low             6.7916
_refine_ls_goodness_of_fit_ref   1.0320
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.0320
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+0.9563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1183
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C19(H19), C16(H16), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C22(H22a,H22b), C17(H17a,H17b), C18(H18a,H18b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C2(H2), C6(H6), C14(H14), C12(H12)
;
_atom_sites_solution_primary     dual
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
C1 C 0.5278(6) 0.3634(4) 0.8035(3) 0.0187(9) Uani 1.000000 .
C2 C 0.6422(6) 0.5385(4) 0.9224(3) 0.0227(10) Uani 1.000000 .
H2 H 0.6565(6) 0.6210(4) 0.9585(3) 0.0272(12) Uiso 1.000000 R
C3 C 0.7421(6) 0.4440(4) 0.9405(3) 0.0230(10) Uani 1.000000 .
H3 H 0.8402(6) 0.4480(4) 0.9917(3) 0.0276(12) Uiso 1.000000 R
C4 C 0.7226(6) 0.2098(4) 0.8758(3) 0.0188(9) Uani 1.000000 .
C5 C 0.8012(6) 0.1489(5) 0.8067(3) 0.0209(10) Uani 1.000000 .
C6 C 0.8504(6) 0.0241(5) 0.8165(4) 0.0271(11) Uani 1.000000 .
H6 H 0.9029(6) -0.0170(5) 0.7695(4) 0.0325(13) Uiso 1.000000 R
C7 C 0.8179(6) -0.0356(4) 0.8984(4) 0.0235(10) Uani 1.000000 .
C8 C 0.7412(6) 0.0195(5) 0.9699(4) 0.0264(11) Uani 1.000000 .
H8 H 0.7219(6) -0.0236(5) 1.0248(4) 0.0317(13) Uiso 1.000000 R
C9 C 0.6945(6) 0.1419(5) 0.9556(3) 0.0237(10) Uani 1.000000 .
C10 C 0.3649(6) 0.5557(4) 0.8044(3) 0.0203(10) Uani 1.000000 .
C11 C 0.1893(6) 0.5034(5) 0.8090(3) 0.0239(10) Uani 1.000000 .
C12 C 0.0456(7) 0.5671(5) 0.7781(4) 0.0290(11) Uani 1.000000 .
H12 H -0.0725(7) 0.5296(5) 0.7803(4) 0.0348(13) Uiso 1.000000 R
C13 C 0.0859(7) 0.6878(5) 0.7442(3) 0.0299(12) Uani 1.000000 .
C14 C 0.2558(7) 0.7466(5) 0.7369(3) 0.0251(11) Uani 1.000000 .
H14 H 0.2773(7) 0.8291(5) 0.7128(3) 0.0301(13) Uiso 1.000000 R
C15 C 0.3928(6) 0.6776(4) 0.7670(3) 0.0231(10) Uani 1.000000 .
C16 C 0.3929(6) 0.4048(4) 0.5921(3) 0.0213(10) Uani 1.000000 .
H16 H 0.4307(6) 0.4939(4) 0.6280(3) 0.0255(12) Uiso 1.000000 R
C17 C 0.2242(6) 0.3929(5) 0.5130(3) 0.0246(10) Uani 1.000000 .
H17a H 0.1850(6) 0.4788(5) 0.5112(3) 0.0295(12) Uiso 1.000000 R
H17b H 0.2535(6) 0.3691(5) 0.4495(3) 0.0295(12) Uiso 1.000000 R
C18 C 0.0698(6) 0.2892(5) 0.5303(4) 0.0289(11) Uani 1.000000 .
H18a H 0.0024(6) 0.3306(5) 0.5735(4) 0.0347(13) Uiso 1.000000 R
H18b H -0.0114(6) 0.2588(5) 0.4680(4) 0.0347(13) Uiso 1.000000 R
C19 C 0.1335(6) 0.1694(5) 0.5757(3) 0.0240(10) Uani 1.000000 .
H19 H 0.0408(6) 0.1124(5) 0.6014(3) 0.0288(12) Uiso 1.000000 R
C20 C 0.2672(6) 0.1059(5) 0.5515(3) 0.0249(10) Uani 1.000000 .
H20 H 0.2537(6) 0.0122(5) 0.5645(3) 0.0299(13) Uiso 1.000000 R
C21 C 0.3667(6) 0.1367(5) 0.4684(3) 0.0242(10) Uani 1.000000 .
H21a H 0.3908(6) 0.0546(5) 0.4377(3) 0.0290(12) Uiso 1.000000 R
H21b H 0.2914(6) 0.1767(5) 0.4189(3) 0.0290(12) Uiso 1.000000 R
C22 C 0.5472(6) 0.2332(5) 0.5066(3) 0.0256(11) Uani 1.000000 .
H22a H 0.6403(6) 0.1819(5) 0.5299(3) 0.0307(13) Uiso 1.000000 R
H22b H 0.5826(6) 0.2793(5) 0.4526(3) 0.0307(13) Uiso 1.000000 R
C23 C 0.5355(6) 0.3342(4) 0.5885(3) 0.0209(10) Uani 1.000000 .
H23 H 0.6533(6) 0.3840(4) 0.6220(3) 0.0251(12) Uiso 1.000000 R
Cl1 Cl 0.29193(15) 0.08850(11) 0.78977(9) 0.0256(3) Uani 1.000000 .
F1 F 0.8347(4) 0.2123(3) 0.7293(2) 0.0284(6) Uani 1.000000 .
F2 F 0.8662(4) -0.1570(3) 0.9094(2) 0.0367(7) Uani 1.000000 .
F3 F 0.6150(4) 0.2007(3) 1.0231(2) 0.0313(7) Uani 1.000000 .
F4 F 0.1577(3) 0.3874(3) 0.8493(2) 0.0295(7) Uani 1.000000 .
F5 F -0.0524(4) 0.7532(3) 0.7144(2) 0.0409(8) Uani 1.000000 .
F6 F 0.5629(4) 0.7286(3) 0.7604(2) 0.0360(7) Uani 1.000000 .
N1 N 0.6723(5) 0.3385(4) 0.8687(3) 0.0188(8) Uani 1.000000 .
N2 N 0.5126(5) 0.4897(4) 0.8389(3) 0.0195(8) Uani 1.000000 .
Rh1 Rh 0.37762(5) 0.24859(3) 0.68521(3) 0.01791(12) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.367(5) . ?
C1 N2 1.376(5) . ?
C1 Rh1 2.006(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.330(6) . ?
C2 N2 1.388(5) . ?
C3 H3 0.9300 . ?
C3 N1 1.385(6) . ?
C4 C5 1.377(6) . ?
C4 C9 1.380(6) . ?
C4 N1 1.429(5) . ?
C5 C6 1.392(6) . ?
C5 F1 1.337(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(7) . ?
C7 C8 1.366(7) . ?
C7 F2 1.358(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(6) . ?
C9 F3 1.355(5) . ?
C10 C11 1.379(6) . ?
C10 C15 1.384(6) . ?
C10 N2 1.430(5) . ?
C11 C12 1.380(6) . ?
C11 F4 1.353(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.362(7) . ?
C13 C14 1.367(7) . ?
C13 F5 1.354(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(6) . ?
C15 F6 1.344(5) . ?
C16 H16 0.9800 . ?
C16 C17 1.519(6) . ?
C16 C23 1.401(6) . ?
C16 Rh1 2.128(4) . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C17 C18 1.524(6) . ?
C18 H18a 0.9700 . ?
C18 H18b 0.9700 . ?
C18 C19 1.522(6) . ?
C19 H19 0.9800 . ?
C19 C20 1.366(6) . ?
C19 Rh1 2.189(4) . ?
C20 H20 0.9800 . ?
C20 C21 1.514(6) . ?
C20 Rh1 2.225(5) . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C21 C22 1.549(6) . ?
C22 H22a 0.9700 . ?
C22 H22b 0.9700 . ?
C22 C23 1.502(6) . ?
C23 H23 0.9800 . ?
C23 Rh1 2.106(4) . ?
Cl1 Rh1 2.3572(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 101.9(4) . . ?
Rh1 C1 N1 129.6(3) . . ?
Rh1 C1 N2 128.5(3) . . ?
C3 C2 H2 126.7(3) . . ?
N2 C2 H2 126.7(2) . . ?
N2 C2 C3 106.5(4) . . ?
H3 C3 C2 126.5(3) . . ?
N1 C3 C2 107.0(4) . . ?
N1 C3 H3 126.5(2) . . ?
C9 C4 C5 117.1(4) . . ?
N1 C4 C5 123.2(4) . . ?
N1 C4 C9 119.6(4) . . ?
C6 C5 C4 121.7(4) . . ?
F1 C5 C4 119.2(4) . . ?
F1 C5 C6 119.1(4) . . ?
H6 C6 C5 121.5(3) . . ?
C7 C6 C5 117.0(4) . . ?
C7 C6 H6 121.5(3) . . ?
C8 C7 C6 124.2(4) . . ?
F2 C7 C6 117.8(4) . . ?
F2 C7 C8 118.0(4) . . ?
H8 C8 C7 122.0(3) . . ?
C9 C8 C7 115.9(4) . . ?
C9 C8 H8 122.0(3) . . ?
C8 C9 C4 123.9(4) . . ?
F3 C9 C4 117.4(4) . . ?
F3 C9 C8 118.7(4) . . ?
C15 C10 C11 116.8(4) . . ?
N2 C10 C11 122.0(4) . . ?
N2 C10 C15 121.2(4) . . ?
C12 C11 C10 122.8(4) . . ?
F4 C11 C10 118.5(4) . . ?
F4 C11 C12 118.6(4) . . ?
H12 C12 C11 121.8(3) . . ?
C13 C12 C11 116.4(5) . . ?
C13 C12 H12 121.8(3) . . ?
C14 C13 C12 124.6(4) . . ?
F5 C13 C12 117.6(5) . . ?
F5 C13 C14 117.8(5) . . ?
H14 C14 C13 121.8(3) . . ?
C15 C14 C13 116.5(4) . . ?
C15 C14 H14 121.8(3) . . ?
C14 C15 C10 123.0(4) . . ?
F6 C15 C10 117.4(4) . . ?
F6 C15 C14 119.6(4) . . ?
C17 C16 H16 113.6(3) . . ?
C23 C16 H16 113.6(3) . . ?
C23 C16 C17 125.6(4) . . ?
Rh1 C16 H16 113.65(13) . . ?
Rh1 C16 C17 112.5(3) . . ?
Rh1 C16 C23 69.8(2) . . ?
H17a C17 C16 109.0(2) . . ?
H17b C17 C16 109.0(3) . . ?
H17b C17 H17a 107.8 . . ?
C18 C17 C16 112.8(4) . . ?
C18 C17 H17a 109.0(3) . . ?
C18 C17 H17b 109.0(3) . . ?
H18a C18 C17 109.0(3) . . ?
H18b C18 C17 109.0(3) . . ?
H18b C18 H18a 107.8 . . ?
C19 C18 C17 113.1(4) . . ?
C19 C18 H18a 109.0(3) . . ?
C19 C18 H18b 109.0(3) . . ?
H19 C19 C18 114.1(3) . . ?
C20 C19 C18 126.4(4) . . ?
C20 C19 H19 114.1(3) . . ?
Rh1 C19 C18 106.1(3) . . ?
Rh1 C19 H19 114.11(12) . . ?
Rh1 C19 C20 73.4(3) . . ?
H20 C20 C19 113.9(3) . . ?
C21 C20 C19 125.1(4) . . ?
C21 C20 H20 113.9(3) . . ?
Rh1 C20 C19 70.5(3) . . ?
Rh1 C20 H20 113.86(12) . . ?
Rh1 C20 C21 111.7(3) . . ?
H21a C21 C20 109.4(3) . . ?
H21b C21 C20 109.4(2) . . ?
H21b C21 H21a 108.0 . . ?
C22 C21 C20 111.1(4) . . ?
C22 C21 H21a 109.4(2) . . ?
C22 C21 H21b 109.4(2) . . ?
H22a C22 C21 109.0(2) . . ?
H22b C22 C21 109.0(2) . . ?
H22b C22 H22a 107.8 . . ?
C23 C22 C21 112.8(4) . . ?
C23 C22 H22a 109.0(3) . . ?
C23 C22 H22b 109.0(2) . . ?
C22 C23 C16 126.0(4) . . ?
H23 C23 C16 113.5(3) . . ?
H23 C23 C22 113.5(3) . . ?
Rh1 C23 C16 71.5(2) . . ?
Rh1 C23 C22 111.2(3) . . ?
Rh1 C23 H23 113.50(12) . . ?
C3 N1 C1 112.4(4) . . ?
C4 N1 C1 124.0(4) . . ?
C4 N1 C3 122.3(4) . . ?
C2 N2 C1 112.2(4) . . ?
C10 N2 C1 124.3(4) . . ?
C10 N2 C2 122.8(4) . . ?
C16 Rh1 C1 93.62(17) . . ?
C19 Rh1 C1 156.45(18) . . ?
C19 Rh1 C16 82.16(17) . . ?
C20 Rh1 C1 167.50(17) . . ?
C20 Rh1 C16 88.40(17) . . ?
C20 Rh1 C19 36.04(17) . . ?
C23 Rh1 C1 93.16(17) . . ?
C23 Rh1 C16 38.65(17) . . ?
C23 Rh1 C19 97.64(17) . . ?
C23 Rh1 C20 80.74(17) . . ?
Cl1 Rh1 C1 88.97(12) . . ?
Cl1 Rh1 C16 166.26(13) . . ?
Cl1 Rh1 C19 90.09(12) . . ?
Cl1 Rh1 C20 91.98(12) . . ?
Cl1 Rh1 C23 154.72(13) . . ?

_olex2_date_sample_data_collection 2017-12-16
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.759
_oxdiff_exptl_absorpt_empirical_full_min 0.671

