# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_rs181
_database_code_depnum_ccdc_archive 'CCDC 2026410'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;Universite de Lyon, Universite Claude Bernard Lyon
France
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
_audit_creation_date             2018-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H33 B F3 N2 O Rh'
_chemical_formula_sum            'C24 H33 B F3 N2 O Rh'
_chemical_formula_weight         536.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H33 B1 F3 N2 O1 Rh1'
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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                   7.6521(6)
_cell_length_b                   12.0807(9)
_cell_length_c                   14.3701(10)
_cell_angle_alpha                65.159(7)
_cell_angle_beta                 82.202(6)
_cell_angle_gamma                83.726(7)
_cell_volume                     1192.33(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16222
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.1690
_cell_measurement_theta_min      3.4600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -13 3 0.0693
4 13 -3 0.0693
6 -11 -13 0.0410
-7 5 14 0.0513
-3 16 10 0.0535
-10 -1 -10 0.0477
10 1 10 0.0477
-6 -8 -18 0.0518
6 8 18 0.0518

_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.095
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.0208 -13.0051 2.9820 0.2376 0.9493 -0.0984
4.0208 13.0051 -2.9820 -0.2376 -0.9493 0.0984
6.0101 -10.9766 -12.9813 -0.0427 -0.0426 -1.0168
-7.0182 4.9764 13.9763 0.1034 0.4459 0.9125
-2.9984 15.9827 9.9937 -0.1019 -0.4308 0.9236
-10.0040 -1.0205 -10.0412 0.9684 -0.1256 0.3026
10.0040 1.0205 10.0412 -0.9684 0.1256 -0.3026
-5.9976 -8.0053 -18.0285 0.9213 -0.1457 -0.3483
5.9976 8.0053 18.0285 -0.9213 0.1457 0.3483

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31111
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.704
_diffrn_reflns_theta_min         2.918
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4685
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  63.00   1.00   15.71    --  -10.56  57.00-150.00  102
  2  ω    -84.00  18.00   1.00   15.71    --  -10.56 -57.00  60.00  102
  3  ω     -4.00  52.00   1.00   15.71    --   11.34 -99.00  90.00   56
  4  ω    -69.00  52.00   1.00   15.71    --   11.34 -19.00 150.00  121
  5  ω    -21.00  87.00   1.00   15.71    --   11.34  77.00 -30.00  108
  6  ω    -85.00  14.00   1.00   15.71    --  -10.56 -37.00 150.00   99
  7  ω    -81.00 -11.00   1.00   15.71    --  -10.56 147.00-134.23   70
  8  ω    -39.00  63.00   1.00   15.71    --  -10.56  57.00 120.00  102
  9  ω    -81.00 -11.00   1.00   15.71    --  -10.56 147.00 132.44   70
 10  ω     -4.00  52.00   1.00   15.71    --   11.34 -99.00   0.00   56
 11  ω    -86.00 -15.00   1.00   15.71    --  -10.56 154.00 -32.31   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0697735000
_diffrn_orient_matrix_UB_12      -0.0028080000
_diffrn_orient_matrix_UB_13      -0.0266416000
_diffrn_orient_matrix_UB_21      -0.0225647000
_diffrn_orient_matrix_UB_22      -0.0566700000
_diffrn_orient_matrix_UB_23      0.0407542000
_diffrn_orient_matrix_UB_31      -0.0583700000
_diffrn_orient_matrix_UB_32      0.0313080000
_diffrn_orient_matrix_UB_33      0.0248333000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4902
_reflns_number_total             6159
_reflns_odcompleteness_completeness 99.92
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.718
_refine_diff_density_min         -1.833
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.0139(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.125
_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)+(0.0366P)²+8.9033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C22(H22), C21(H21), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C23(H23A,H23B), C19(H19A,H19B), C20(H20A,H20B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C12(H12)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C2(H2A,H2B,H2C), C16(H16A,H16B,H16C), C3(H3A,H3B,H3C),
 C15(H15A,H15B,H15C)
;
_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
Rh1 Rh 0.19960(5) 0.30875(4) 0.33146(3) 0.02179(15) Uani 1 1 d . . . . .
F1 F 0.0075(4) 0.2637(3) 0.1712(3) 0.0288(7) Uani 1 1 d . . . . .
F2 F 0.0907(4) 0.0650(3) 0.2633(3) 0.0317(7) Uani 1 1 d . . . . .
F3 F 0.2054(4) 0.1621(3) 0.0979(3) 0.0330(8) Uani 1 1 d . . . . .
O1 O 0.2874(4) 0.2194(3) 0.2252(3) 0.0207(7) Uani 1 1 d . . . . .
N1 N 0.5556(5) 0.3574(4) 0.2364(3) 0.0233(9) Uani 1 1 d . . . . .
N2 N 0.4270(5) 0.5356(4) 0.1960(3) 0.0221(9) Uani 1 1 d . . . . .
C5 C 0.3985(6) 0.4161(5) 0.2493(4) 0.0194(9) Uani 1 1 d . . . . .
C18 C 0.0799(7) 0.4262(5) 0.3964(4) 0.0271(11) Uani 1 1 d . . . . .
H18 H 0.110512 0.511258 0.356824 0.033 Uiso 1 1 calc R . . . .
C6 C 0.6794(7) 0.4380(5) 0.1767(4) 0.0266(11) Uani 1 1 d . . . . .
H6 H 0.795821 0.418839 0.157611 0.032 Uiso 1 1 calc R . . . .
C7 C 0.6000(7) 0.5510(5) 0.1507(4) 0.0244(10) Uani 1 1 d . . . . .
H7 H 0.651206 0.624742 0.110360 0.029 Uiso 1 1 calc R . . . .
C8 C 0.2953(6) 0.6353(4) 0.1806(4) 0.0214(10) Uani 1 1 d . . . . .
C22 C 0.1055(7) 0.1391(5) 0.4524(4) 0.0272(11) Uani 1 1 d . . . . .
H22 H 0.132097 0.068082 0.435515 0.033 Uiso 1 1 calc R . . . .
C13 C 0.3101(7) 0.7160(5) 0.2255(4) 0.0253(11) Uani 1 1 d . . . . .
C4 C 0.5716(7) 0.2243(5) 0.2749(4) 0.0240(10) Uani 1 1 d . . . . .
H4A H 0.526405 0.188798 0.347073 0.029 Uiso 1 1 calc R . . . .
H4B H 0.695432 0.197703 0.269704 0.029 Uiso 1 1 calc R . . . .
C14 C 0.1414(7) 0.5566(5) 0.0763(4) 0.0246(10) Uani 1 1 d . . . . .
H14A H 0.255043 0.539064 0.046380 0.037 Uiso 1 1 calc GR . . . .
H14B H 0.061139 0.591327 0.024024 0.037 Uiso 1 1 calc GR . . . .
H14C H 0.096947 0.482461 0.129375 0.037 Uiso 1 1 calc GR . . . .
C1 C 0.4701(6) 0.1777(5) 0.2144(4) 0.0247(11) Uani 1 1 d . . . . .
C10 C 0.0327(7) 0.7431(5) 0.1082(4) 0.0268(11) Uani 1 1 d . . . . .
H10 H -0.060081 0.752364 0.069440 0.032 Uiso 1 1 calc R . . . .
C11 C 0.0425(7) 0.8262(5) 0.1507(4) 0.0272(11) Uani 1 1 d . . . . .
C21 C -0.0410(7) 0.2079(5) 0.4131(4) 0.0286(11) Uani 1 1 d . . . . .
H21 H -0.098586 0.178467 0.371645 0.034 Uiso 1 1 calc R . . . .
C17 C 0.2120(8) 0.3521(5) 0.4575(4) 0.0289(12) Uani 1 1 d . . . . .
H17 H 0.316618 0.395231 0.452351 0.035 Uiso 1 1 calc R . . . .
C2 C 0.4898(7) 0.0384(5) 0.2630(5) 0.0298(12) Uani 1 1 d . . . . .
H2A H 0.436840 0.008120 0.332931 0.045 Uiso 1 1 calc GR . . . .
H2B H 0.612960 0.012469 0.261918 0.045 Uiso 1 1 calc GR . . . .
H2C H 0.432138 0.006954 0.224623 0.045 Uiso 1 1 calc GR . . . .
C9 C 0.1585(6) 0.6460(5) 0.1221(4) 0.0207(10) Uani 1 1 d . . . . .
C12 C 0.1811(7) 0.8126(5) 0.2085(4) 0.0281(11) Uani 1 1 d . . . . .
H12 H 0.188583 0.868600 0.236396 0.034 Uiso 1 1 calc R . . . .
C16 C 0.4568(8) 0.7009(5) 0.2908(5) 0.0316(12) Uani 1 1 d . . . . .
H16A H 0.468366 0.617289 0.339584 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.429735 0.752727 0.327015 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.565677 0.723014 0.247483 0.047 Uiso 1 1 calc GR . . . .
C3 C 0.5465(8) 0.2297(5) 0.1023(4) 0.0300(12) Uani 1 1 d . . . . .
H3A H 0.497875 0.190767 0.066312 0.045 Uiso 1 1 calc GR . . . .
H3B H 0.672609 0.215277 0.098444 0.045 Uiso 1 1 calc GR . . . .
H3C H 0.517285 0.316047 0.071139 0.045 Uiso 1 1 calc GR . . . .
C15 C -0.0965(8) 0.9300(6) 0.1347(5) 0.0355(13) Uani 1 1 d . . . . .
H15A H -0.160790 0.940798 0.078268 0.053 Uiso 1 1 calc GR . . . .
H15B H -0.040448 1.003797 0.119471 0.053 Uiso 1 1 calc GR . . . .
H15C H -0.176486 0.911167 0.196167 0.053 Uiso 1 1 calc GR . . . .
C23 C 0.1773(9) 0.1247(6) 0.5501(5) 0.0395(15) Uani 1 1 d . . . . .
H23A H 0.297463 0.089253 0.551043 0.047 Uiso 1 1 calc R . . . .
H23B H 0.106896 0.068540 0.608999 0.047 Uiso 1 1 calc R . . . .
C19 C -0.1154(8) 0.4115(6) 0.4218(5) 0.0356(13) Uani 1 1 d . . . . .
H19A H -0.174310 0.459881 0.360393 0.043 Uiso 1 1 calc R . . . .
H19B H -0.158159 0.443051 0.473186 0.043 Uiso 1 1 calc R . . . .
C20 C -0.1647(7) 0.2785(6) 0.4626(5) 0.0348(13) Uani 1 1 d . . . . .
H20A H -0.160237 0.239678 0.536698 0.042 Uiso 1 1 calc R . . . .
H20B H -0.284658 0.276707 0.448740 0.042 Uiso 1 1 calc R . . . .
B1 B 0.1482(8) 0.1759(6) 0.1888(5) 0.0243(12) Uani 1 1 d . . . . .
C24 C 0.1762(8) 0.2455(6) 0.5599(4) 0.0375(14) Uani 1 1 d . . . . .
H24A H 0.062011 0.260704 0.592424 0.045 Uiso 1 1 calc R . . . .
H24B H 0.265036 0.239264 0.604341 0.045 Uiso 1 1 calc R . . . .


_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 O1 2.212(3) . ?
Rh1 C5 2.012(5) . ?
Rh1 C18 2.078(5) . ?
Rh1 C22 2.175(5) . ?
Rh1 C21 2.225(5) . ?
Rh1 C17 2.102(5) . ?
F1 B1 1.396(7) . ?
F2 B1 1.390(7) . ?
F3 B1 1.392(7) . ?
O1 C1 1.444(6) . ?
O1 B1 1.479(6) . ?
N1 C5 1.358(6) . ?
N1 C6 1.364(7) . ?
N1 C4 1.461(7) . ?
N2 C5 1.347(6) . ?
N2 C7 1.389(6) . ?
N2 C8 1.445(6) . ?
C18 C17 1.406(8) . ?
C18 C19 1.501(8) . ?
C6 C7 1.350(8) . ?
C8 C13 1.397(7) . ?
C8 C9 1.392(7) . ?
C22 C21 1.357(8) . ?
C22 C23 1.511(8) . ?
C13 C12 1.404(8) . ?
C13 C16 1.507(7) . ?
C4 C1 1.538(7) . ?
C14 C9 1.506(7) . ?
C1 C2 1.526(7) . ?
C1 C3 1.520(8) . ?
C10 C11 1.390(7) . ?
C10 C9 1.397(7) . ?
C11 C12 1.388(8) . ?
C11 C15 1.513(8) . ?
C21 C20 1.510(8) . ?
C17 C24 1.508(8) . ?
C23 C24 1.524(9) . ?
C19 C20 1.533(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
O1 Rh1 C21 99.93(17) . . ?
C5 Rh1 O1 81.97(16) . . ?
C5 Rh1 C18 95.6(2) . . ?
C5 Rh1 C22 150.5(2) . . ?
C5 Rh1 C21 173.5(2) . . ?
C5 Rh1 C17 91.7(2) . . ?
C18 Rh1 O1 163.87(19) . . ?
C18 Rh1 C22 97.7(2) . . ?
C18 Rh1 C21 80.9(2) . . ?
C18 Rh1 C17 39.3(2) . . ?
C22 Rh1 O1 91.88(18) . . ?
C22 Rh1 C21 35.9(2) . . ?
C17 Rh1 O1 156.10(19) . . ?
C17 Rh1 C22 82.3(2) . . ?
C17 Rh1 C21 88.9(2) . . ?
C1 O1 Rh1 120.2(3) . . ?
C1 O1 B1 120.9(4) . . ?
B1 O1 Rh1 117.0(3) . . ?
C5 N1 C6 111.5(4) . . ?
C5 N1 C4 120.6(4) . . ?
C6 N1 C4 127.5(4) . . ?
C5 N2 C7 110.6(4) . . ?
C5 N2 C8 125.7(4) . . ?
C7 N2 C8 123.6(4) . . ?
N1 C5 Rh1 116.1(4) . . ?
N2 C5 Rh1 139.3(4) . . ?
N2 C5 N1 104.6(4) . . ?
C17 C18 Rh1 71.3(3) . . ?
C17 C18 C19 125.8(5) . . ?
C19 C18 Rh1 111.8(4) . . ?
C7 C6 N1 106.7(4) . . ?
C6 C7 N2 106.7(4) . . ?
C13 C8 N2 118.7(4) . . ?
C9 C8 N2 118.3(4) . . ?
C9 C8 C13 123.0(5) . . ?
C21 C22 Rh1 74.1(3) . . ?
C21 C22 C23 126.0(6) . . ?
C23 C22 Rh1 106.8(4) . . ?
C8 C13 C12 117.4(5) . . ?
C8 C13 C16 122.1(5) . . ?
C12 C13 C16 120.5(5) . . ?
N1 C4 C1 112.0(4) . . ?
O1 C1 C4 106.7(4) . . ?
O1 C1 C2 110.7(4) . . ?
O1 C1 C3 111.3(4) . . ?
C2 C1 C4 107.8(4) . . ?
C3 C1 C4 108.9(4) . . ?
C3 C1 C2 111.4(5) . . ?
C11 C10 C9 121.8(5) . . ?
C10 C11 C15 120.5(5) . . ?
C12 C11 C10 119.2(5) . . ?
C12 C11 C15 120.3(5) . . ?
C22 C21 Rh1 70.0(3) . . ?
C22 C21 C20 125.5(5) . . ?
C20 C21 Rh1 111.3(4) . . ?
C18 C17 Rh1 69.4(3) . . ?
C18 C17 C24 124.2(5) . . ?
C24 C17 Rh1 112.9(4) . . ?
C8 C9 C14 122.6(4) . . ?
C8 C9 C10 117.3(5) . . ?
C10 C9 C14 120.1(5) . . ?
C11 C12 C13 121.3(5) . . ?
C22 C23 C24 112.6(5) . . ?
C18 C19 C20 113.1(5) . . ?
C21 C20 C19 111.5(5) . . ?
F1 B1 O1 106.7(4) . . ?
F2 B1 F1 109.0(4) . . ?
F2 B1 F3 108.8(4) . . ?
F2 B1 O1 110.8(4) . . ?
F3 B1 F1 109.1(5) . . ?
F3 B1 O1 112.3(4) . . ?
C17 C24 C23 112.8(5) . . ?

_olex2_date_sample_data_collection 2018-09-12
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.205
_oxdiff_exptl_absorpt_empirical_full_min 0.927
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2026412'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;Universite de Lyon, Universite Claude Bernard Lyon
France
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   32.883(3)
_cell_length_b                   32.883(3)
_cell_length_c                   10.4799(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9813.7(19)

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 '
_symmetry_space_group_name_Hall  '-R 3'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/3,y+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
x+2/3,y+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
-y,x-y,z
y,-x+y,-z
-y+1/3,x-y+2/3,z+2/3
y+1/3,-x+y+2/3,-z+2/3
-y+2/3,x-y+1/3,z+1/3
y+2/3,-x+y+1/3,-z+1/3
-x+y,-x,z
x-y,x,-z
-x+y+1/3,-x+2/3,z+2/3
x-y+1/3,x+2/3,-z+2/3
-x+y+2/3,-x+1/3,z+1/3
x-y+2/3,x+1/3,-z+1/3

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_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Rh -1.1178 0.9187 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            18

# Given Formula = C64 H64 I10.67 N10.67 O5.33 Rh5.33 
# Dc =      3.02 Fooo =   8224.00 Mu =     64.13 M =   2970.42
# Found Formula = C72 H99 N6 O3 Rh3 
# Dc =      1.43 FOOO =   4392.00 Mu =      7.99 M =   1405.33

_chemical_formula_sum            'C24 H33 N2 O Rh'
_chemical_formula_moiety         'C24 H33 N2 O Rh'
_chemical_compound_source        .
_chemical_formula_weight         468.43


_cell_measurement_reflns_used    5048
_cell_measurement_theta_min      3.3980
_cell_measurement_theta_max      29.4280
_cell_measurement_temperature    100.01(10)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.184
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_max          0.279

_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4392
_exptl_absorpt_coefficient_mu    0.799

# Sheldrick geometric approximatio 0.85 0.86 
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_oxdiff_exptl_absorpt_empirical_full_min 0.859
_oxdiff_exptl_absorpt_empirical_full_max 1.424
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4685

_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            16712
_diffrn_reflns_av_unetI/netI     0.070
_reflns_number_total             5342
_diffrn_reflns_av_R_equivalents  0.062
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5342 
# Theoretical number of reflections is about 12334 


_diffrn_reflns_theta_min         3.230
_diffrn_reflns_theta_max         29.615
_diffrn_measured_fraction_theta_max 0.872

_diffrn_reflns_theta_full        26.472
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       14
_reflns_limit_h_min              -42
_reflns_limit_h_max              21
_reflns_limit_k_min              0
_reflns_limit_k_max              45
_reflns_limit_l_min              0
_reflns_limit_l_max              14

_oxford_diffrn_Wilson_B_factor   1.73
_oxford_diffrn_Wilson_scale      7.11

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.43
_refine_diff_density_max         2.14


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5332
_oxford_refine_ls_R_factor_ref   0.0910
_refine_ls_wR_factor_ref         0.2150
_refine_ls_goodness_of_fit_ref   0.9704
_refine_ls_shift/su_max          0.0002778
_refine_ls_shift/su_mean         0.0000201


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5332
_refine_ls_R_factor_all          0.0910
_refine_ls_wR_factor_all         0.2150

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4430
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_gt          0.1854


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Rh1 Rh 0.510094(16) 0.675045(16) 0.40440(4) 0.0190 1.0000 Uani . . . . . .
O2 O 0.57090(14) 0.71624(15) 0.3090(4) 0.0227 1.0000 Uani . . . . . .
C3 C 0.6136(2) 0.7184(2) 0.3320(6) 0.0252 1.0000 Uani . . . . . .
C4 C 0.6175(2) 0.7048(2) 0.4697(6) 0.0261 1.0000 Uani . . . . . .
N5 N 0.58379(18) 0.65499(18) 0.4929(5) 0.0259 1.0000 Uani . . . . . .
C6 C 0.5369(2) 0.6353(2) 0.4699(5) 0.0222 1.0000 Uani . . . . . .
N8 N 0.52052(19) 0.58799(19) 0.4902(5) 0.0249 1.0000 Uani . . . . . .
C9 C 0.4725(2) 0.5512(2) 0.4724(6) 0.0223 1.0000 Uani . . . . . .
C10 C 0.4448(2) 0.5308(2) 0.5795(6) 0.0231 1.0000 Uani . . . . . .
C11 C 0.3975(2) 0.4967(2) 0.5596(6) 0.0247 1.0000 Uani . . . . . .
C12 C 0.3792(2) 0.4833(2) 0.4371(6) 0.0242 1.0000 Uani . . . . . .
C13 C 0.4088(2) 0.5038(2) 0.3324(6) 0.0256 1.0000 Uani . . . . . .
C14 C 0.4555(2) 0.5383(2) 0.3475(6) 0.0235 1.0000 Uani . . . . . .
C15 C 0.4859(3) 0.5623(2) 0.2337(6) 0.0308 1.0000 Uani . . . . . .
C16 C 0.3280(2) 0.4478(3) 0.4184(7) 0.0346 1.0000 Uani . . . . . .
C17 C 0.4638(3) 0.5446(3) 0.7131(6) 0.0326 1.0000 Uani . . . . . .
C18 C 0.5562(3) 0.5796(2) 0.5227(8) 0.0348 1.0000 Uani . . . . . .
C19 C 0.5961(3) 0.6212(3) 0.5237(8) 0.0383 1.0000 Uani . . . . . .
C20 C 0.6531(2) 0.7701(2) 0.3148(7) 0.0296 1.0000 Uani . . . . . .
C21 C 0.6219(3) 0.6874(3) 0.2366(7) 0.0363 1.0000 Uani . . . . . .
C22 C 0.4935(2) 0.7311(2) 0.3717(5) 0.0207 1.0000 Uani . . . . . .
C23 C 0.4778(2) 0.7006(2) 0.2696(6) 0.0231 1.0000 Uani . . . . . .
C24 C 0.4278(2) 0.6622(2) 0.2469(6) 0.0235 1.0000 Uani . . . . . .
C25 C 0.4035(2) 0.6324(2) 0.3655(6) 0.0263 1.0000 Uani . . . . . .
C26 C 0.4385(2) 0.6279(2) 0.4532(5) 0.0196 1.0000 Uani . . . . . .
C27 C 0.4620(2) 0.6591(2) 0.5537(6) 0.0249 1.0000 Uani . . . . . .
C28 C 0.4575(2) 0.7006(2) 0.5897(6) 0.0270 1.0000 Uani . . . . . .
C29 C 0.4604(2) 0.7310(2) 0.4755(6) 0.0255 1.0000 Uani . . . . . .
H41 H 0.6492 0.7105 0.4839 0.0339 1.0000 Uiso R . . . . .
H42 H 0.6113 0.7240 0.5284 0.0339 1.0000 Uiso R . . . . .
H111 H 0.3779 0.4827 0.6298 0.0320 1.0000 Uiso R . . . . .
H131 H 0.3969 0.4943 0.2503 0.0341 1.0000 Uiso R . . . . .
H151 H 0.4703 0.5457 0.1574 0.0490 1.0000 Uiso R . . . . .
H152 H 0.4918 0.5940 0.2287 0.0490 1.0000 Uiso R . . . . .
H153 H 0.5153 0.5629 0.2424 0.0491 1.0000 Uiso R . . . . .
H161 H 0.3237 0.4324 0.3378 0.0551 1.0000 Uiso R . . . . .
H162 H 0.3097 0.4631 0.4200 0.0550 1.0000 Uiso R . . . . .
H163 H 0.3174 0.4247 0.4851 0.0550 1.0000 Uiso R . . . . .
H171 H 0.4383 0.5315 0.7731 0.0520 1.0000 Uiso R . . . . .
H172 H 0.4803 0.5782 0.7205 0.0520 1.0000 Uiso R . . . . .
H173 H 0.4851 0.5332 0.7317 0.0520 1.0000 Uiso R . . . . .
H181 H 0.5531 0.5505 0.5406 0.0449 1.0000 Uiso R . . . . .
H191 H 0.6262 0.6268 0.5414 0.0491 1.0000 Uiso R . . . . .
H201 H 0.6832 0.7724 0.3268 0.0479 1.0000 Uiso R . . . . .
H202 H 0.6490 0.7893 0.3766 0.0479 1.0000 Uiso R . . . . .
H203 H 0.6513 0.7804 0.2301 0.0480 1.0000 Uiso R . . . . .
H211 H 0.6503 0.6876 0.2585 0.0580 1.0000 Uiso R . . . . .
H212 H 0.6244 0.6995 0.1516 0.0580 1.0000 Uiso R . . . . .
H213 H 0.5961 0.6559 0.2408 0.0578 1.0000 Uiso R . . . . .
H221 H 0.5213 0.7617 0.3555 0.0281 1.0000 Uiso R . . . . .
H231 H 0.4963 0.7130 0.1916 0.0301 1.0000 Uiso R . . . . .
H241 H 0.4100 0.6766 0.2176 0.0310 1.0000 Uiso R . . . . .
H242 H 0.4279 0.6415 0.1812 0.0310 1.0000 Uiso R . . . . .
H251 H 0.3892 0.6472 0.4133 0.0340 1.0000 Uiso R . . . . .
H252 H 0.3792 0.6012 0.3392 0.0339 1.0000 Uiso R . . . . .
H261 H 0.4312 0.5957 0.4681 0.0261 1.0000 Uiso R . . . . .
H271 H 0.4688 0.6448 0.6271 0.0332 1.0000 Uiso R . . . . .
H281 H 0.4824 0.7199 0.6493 0.0350 1.0000 Uiso R . . . . .
H282 H 0.4274 0.6894 0.6313 0.0351 1.0000 Uiso R . . . . .
H291 H 0.4720 0.7630 0.5045 0.0331 1.0000 Uiso R . . . . .
H292 H 0.4293 0.7191 0.4398 0.0330 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       880(90)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.922(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 . O2 . 2.031(4) yes
Rh1 . C6 . 2.028(6) yes
Rh1 . C22 . 2.195(6) yes
Rh1 . C23 . 2.173(6) yes
Rh1 . C26 . 2.134(5) yes
Rh1 . C27 . 2.097(6) yes
O2 . C3 . 1.390(7) yes
C3 . C4 . 1.536(9) yes
C3 . C20 . 1.550(9) yes
C3 . C21 . 1.546(9) yes
C4 . N5 . 1.469(8) yes
C4 . H41 . 0.974 no
C4 . H42 . 0.973 no
N5 . C6 . 1.362(8) yes
N5 . C19 . 1.398(9) yes
C6 . N8 . 1.384(8) yes
N8 . C9 . 1.443(8) yes
N8 . C18 . 1.374(9) yes
C9 . C10 . 1.389(8) yes
C9 . C14 . 1.403(8) yes
C10 . C11 . 1.406(9) yes
C10 . C17 . 1.508(8) yes
C11 . C12 . 1.393(9) yes
C11 . H111 . 0.934 no
C12 . C13 . 1.396(9) yes
C12 . C16 . 1.505(9) yes
C13 . C14 . 1.388(9) yes
C13 . H131 . 0.932 no
C14 . C15 . 1.503(9) yes
C15 . H151 . 0.959 no
C15 . H152 . 0.961 no
C15 . H153 . 0.961 no
C16 . H161 . 0.957 no
C16 . H162 . 0.960 no
C16 . H163 . 0.961 no
C17 . H171 . 0.961 no
C17 . H172 . 0.960 no
C17 . H173 . 0.963 no
C18 . C19 . 1.340(10) yes
C18 . H181 . 0.928 no
C19 . H191 . 0.930 no
C20 . H201 . 0.961 no
C20 . H202 . 0.961 no
C20 . H203 . 0.963 no
C21 . H211 . 0.960 no
C21 . H212 . 0.963 no
C21 . H213 . 0.958 no
C22 . C23 . 1.379(8) yes
C22 . C29 . 1.538(8) yes
C22 . H221 . 0.979 no
C23 . C24 . 1.508(8) yes
C23 . H231 . 0.979 no
C24 . C25 . 1.537(9) yes
C24 . H241 . 0.969 no
C24 . H242 . 0.969 no
C25 . C26 . 1.536(9) yes
C25 . H251 . 0.968 no
C25 . H252 . 0.972 no
C26 . C27 . 1.403(9) yes
C26 . H261 . 0.977 no
C27 . C28 . 1.493(9) yes
C27 . H271 . 0.983 no
C28 . C29 . 1.531(9) yes
C28 . H281 . 0.972 no
C28 . H282 . 0.972 no
C29 . H291 . 0.970 no
C29 . H292 . 0.970 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . Rh1 . C6 . 89.8(2) yes
O2 . Rh1 . C22 . 86.5(2) yes
C6 . Rh1 . C22 . 164.8(2) yes
O2 . Rh1 . C23 . 86.0(2) yes
C6 . Rh1 . C23 . 157.4(2) yes
C22 . Rh1 . C23 . 36.8(2) yes
O2 . Rh1 . C26 . 164.3(2) yes
C6 . Rh1 . C26 . 97.4(2) yes
C22 . Rh1 . C26 . 90.0(2) yes
C23 . Rh1 . C26 . 82.0(2) yes
O2 . Rh1 . C27 . 154.5(2) yes
C6 . Rh1 . C27 . 95.9(2) yes
C22 . Rh1 . C27 . 81.6(2) yes
C23 . Rh1 . C27 . 97.4(2) yes
C26 . Rh1 . C27 . 38.7(2) yes
Rh1 . O2 . C3 . 125.5(4) yes
O2 . C3 . C4 . 112.2(5) yes
O2 . C3 . C20 . 108.0(5) yes
C4 . C3 . C20 . 106.4(5) yes
O2 . C3 . C21 . 111.1(5) yes
C4 . C3 . C21 . 110.3(6) yes
C20 . C3 . C21 . 108.7(5) yes
C3 . C4 . N5 . 110.7(5) yes
C3 . C4 . H41 . 109.0 no
N5 . C4 . H41 . 109.1 no
C3 . C4 . H42 . 109.2 no
N5 . C4 . H42 . 109.4 no
H41 . C4 . H42 . 109.4 no
C4 . N5 . C6 . 123.0(5) yes
C4 . N5 . C19 . 124.6(6) yes
C6 . N5 . C19 . 111.8(5) yes
N5 . C6 . Rh1 . 120.5(4) yes
N5 . C6 . N8 . 102.7(5) yes
Rh1 . C6 . N8 . 136.5(5) yes
C6 . N8 . C9 . 124.8(5) yes
C6 . N8 . C18 . 111.8(5) yes
C9 . N8 . C18 . 123.4(5) yes
N8 . C9 . C10 . 118.6(5) yes
N8 . C9 . C14 . 118.6(5) yes
C10 . C9 . C14 . 122.8(6) yes
C9 . C10 . C11 . 117.5(5) yes
C9 . C10 . C17 . 122.1(6) yes
C11 . C10 . C17 . 120.4(6) yes
C10 . C11 . C12 . 121.3(6) yes
C10 . C11 . H111 . 119.5 no
C12 . C11 . H111 . 119.1 no
C11 . C12 . C13 . 119.0(6) yes
C11 . C12 . C16 . 120.3(6) yes
C13 . C12 . C16 . 120.7(6) yes
C12 . C13 . C14 . 121.6(6) yes
C12 . C13 . H131 . 119.3 no
C14 . C13 . H131 . 119.1 no
C9 . C14 . C13 . 117.7(6) yes
C9 . C14 . C15 . 121.4(6) yes
C13 . C14 . C15 . 120.8(6) yes
C14 . C15 . H151 . 109.7 no
C14 . C15 . H152 . 109.4 no
H151 . C15 . H152 . 109.5 no
C14 . C15 . H153 . 109.5 no
H151 . C15 . H153 . 109.6 no
H152 . C15 . H153 . 109.1 no
C12 . C16 . H161 . 109.8 no
C12 . C16 . H162 . 109.9 no
H161 . C16 . H162 . 109.1 no
C12 . C16 . H163 . 110.0 no
H161 . C16 . H163 . 109.0 no
H162 . C16 . H163 . 109.1 no
C10 . C17 . H171 . 109.6 no
C10 . C17 . H172 . 109.4 no
H171 . C17 . H172 . 109.2 no
C10 . C17 . H173 . 110.1 no
H171 . C17 . H173 . 109.4 no
H172 . C17 . H173 . 109.2 no
N8 . C18 . C19 . 107.2(6) yes
N8 . C18 . H181 . 126.2 no
C19 . C18 . H181 . 126.6 no
N5 . C19 . C18 . 106.5(6) yes
N5 . C19 . H191 . 126.2 no
C18 . C19 . H191 . 127.3 no
C3 . C20 . H201 . 109.6 no
C3 . C20 . H202 . 109.0 no
H201 . C20 . H202 . 109.7 no
C3 . C20 . H203 . 109.1 no
H201 . C20 . H203 . 109.8 no
H202 . C20 . H203 . 109.6 no
C3 . C21 . H211 . 109.6 no
C3 . C21 . H212 . 109.4 no
H211 . C21 . H212 . 109.7 no
C3 . C21 . H213 . 109.3 no
H211 . C21 . H213 . 109.2 no
H212 . C21 . H213 . 109.6 no
Rh1 . C22 . C23 . 70.8(3) yes
Rh1 . C22 . C29 . 111.2(4) yes
C23 . C22 . C29 . 122.7(6) yes
Rh1 . C22 . H221 . 113.3 no
C23 . C22 . H221 . 115.6 no
C29 . C22 . H221 . 114.8 no
Rh1 . C23 . C22 . 72.5(3) yes
Rh1 . C23 . C24 . 108.5(4) yes
C22 . C23 . C24 . 125.9(6) yes
Rh1 . C23 . H231 . 112.4 no
C22 . C23 . H231 . 114.6 no
C24 . C23 . H231 . 114.1 no
C23 . C24 . C25 . 114.1(5) yes
C23 . C24 . H241 . 108.2 no
C25 . C24 . H241 . 108.7 no
C23 . C24 . H242 . 108.5 no
C25 . C24 . H242 . 108.0 no
H241 . C24 . H242 . 109.4 no
C24 . C25 . C26 . 111.7(5) yes
C24 . C25 . H251 . 109.0 no
C26 . C25 . H251 . 108.2 no
C24 . C25 . H252 . 109.5 no
C26 . C25 . H252 . 109.2 no
H251 . C25 . H252 . 109.1 no
C25 . C26 . Rh1 . 113.2(4) yes
C25 . C26 . C27 . 123.0(5) yes
Rh1 . C26 . C27 . 69.2(3) yes
C25 . C26 . H261 . 114.3 no
Rh1 . C26 . H261 . 114.2 no
C27 . C26 . H261 . 114.9 no
C26 . C27 . Rh1 . 72.1(3) yes
C26 . C27 . C28 . 126.1(6) yes
Rh1 . C27 . C28 . 111.5(4) yes
C26 . C27 . H271 . 114.3 no
Rh1 . C27 . H271 . 112.3 no
C28 . C27 . H271 . 113.0 no
C27 . C28 . C29 . 113.4(5) yes
C27 . C28 . H281 . 108.8 no
C29 . C28 . H281 . 108.7 no
C27 . C28 . H282 . 108.3 no
C29 . C28 . H282 . 108.5 no
H281 . C28 . H282 . 109.1 no
C22 . C29 . C28 . 111.5(5) yes
C22 . C29 . H291 . 109.0 no
C28 . C29 . H291 . 109.0 no
C22 . C29 . H292 . 109.3 no
C28 . C29 . H292 . 109.2 no
H291 . C29 . H292 . 108.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C13 . H131 . O2 12_455 168 0.93 2.42 3.335(10) yes
C26 . H261 . C9 . 138 0.98 2.44 3.236(10) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2026411'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;Universite de Lyon, Universite Claude Bernard Lyon
France
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   41.765(7)
_cell_length_b                   7.8159(6)
_cell_length_c                   24.836(4)
_cell_angle_alpha                90
_cell_angle_beta                 134.45(3)
_cell_angle_gamma                90
_cell_volume                     5787(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

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_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Rh -1.1178 0.9187 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C54 H76.50 B2.25 F9 N4.50 O2.25 Rh2.25 
# Dc =      1.44 Fooo =   2574.00 Mu =      7.11 M =   1251.57
# Found Formula = C48 H68 B2 F8 N4 O2 Rh2 
# Dc =      1.28 FOOO =   2288.00 Mu =      6.32 M =   1112.51

_chemical_formula_sum            'C24 H34 B F4 N2 O Rh'
_chemical_formula_moiety         'C24 H34 N2 O Rh, B F4'
_chemical_compound_source        ?
_chemical_formula_weight         556.25


_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    12326
_cell_measurement_theta_min      3.5990
_cell_measurement_theta_max      29.1620

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.092
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_max          0.368

_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    0.632

# Sheldrick geometric approximatio 0.84 0.94 
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.927
_oxdiff_exptl_absorpt_empirical_full_max 1.096
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            48291
_reflns_number_total             7556
_diffrn_reflns_av_R_equivalents  0.056
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7556 
# Theoretical number of reflections is about 16378 


_diffrn_reflns_theta_min         2.982
_diffrn_reflns_theta_max         29.667
_diffrn_measured_fraction_theta_max 0.924

_diffrn_reflns_theta_full        25.217
_diffrn_measured_fraction_theta_full 0.990


_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_reflns_limit_h_min              -57
_reflns_limit_h_max              40
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              0
_reflns_limit_l_max              33

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.70
_refine_diff_density_max         1.38


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     2
_refine_ls_number_parameters     302
_refine_ls_number_reflns         7538
_oxford_refine_ls_R_factor_ref   0.0622
_refine_ls_wR_factor_ref         0.1115
_refine_ls_goodness_of_fit_ref   0.9663
_refine_ls_shift/su_max          0.0014441
_refine_ls_shift/su_mean         0.0000334


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7538
_refine_ls_R_factor_all          0.0622
_refine_ls_wR_factor_all         0.1115

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6591
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_gt          0.0969


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 847. 0.130E+04 656. 156. 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Rh1 Rh 0.398395(8) 0.64421(3) 0.273152(13) 0.0240 1.0000 Uani . . . . . .
O2 O 0.46979(8) 0.6529(3) 0.36977(14) 0.0308 1.0000 Uani D . . . . .
C3 C 0.49811(11) 0.8052(4) 0.40529(18) 0.0265 1.0000 Uani . . . . . .
C4 C 0.46558(11) 0.9559(4) 0.36596(17) 0.0271 1.0000 Uani . . . . . .
N5 N 0.44015(9) 0.9640(4) 0.28532(15) 0.0264 1.0000 Uani . . . . . .
C6 C 0.40931(11) 0.8440(4) 0.23554(18) 0.0232 1.0000 Uani . . . . . .
N7 N 0.39686(9) 0.8840(4) 0.17029(15) 0.0264 1.0000 Uani . . . . . .
C8 C 0.36579(11) 0.7833(5) 0.10174(18) 0.0284 1.0000 Uani . . . . . .
C9 C 0.38062(11) 0.6259(5) 0.10065(19) 0.0289 1.0000 Uani . . . . . .
C10 C 0.42729(12) 0.5579(5) 0.1674(2) 0.0339 1.0000 Uani . . . . . .
H102 H 0.4355 0.4719 0.1509 0.0512 1.0000 Uiso R . . . . .
H101 H 0.4492 0.6485 0.1919 0.0507 1.0000 Uiso R . . . . .
H103 H 0.4276 0.5070 0.2033 0.0508 1.0000 Uiso R . . . . .
C11 C 0.34963(13) 0.5256(5) 0.0360(2) 0.0347 1.0000 Uani . . . . . .
C12 C 0.30533(13) 0.5792(5) -0.0247(2) 0.0375 1.0000 Uani . . . . . .
C13 C 0.29232(13) 0.7384(5) -0.0205(2) 0.0364 1.0000 Uani . . . . . .
C14 C 0.32217(13) 0.8439(5) 0.0424(2) 0.0331 1.0000 Uani . . . . . .
C15 C 0.30694(15) 1.0141(6) 0.0452(2) 0.0449 1.0000 Uani . . . . . .
H151 H 0.3165 1.0286 0.0931 0.0671 1.0000 Uiso R . . . . .
H153 H 0.3197 1.1041 0.0394 0.0672 1.0000 Uiso R . . . . .
H152 H 0.2749 1.0235 0.0064 0.0672 1.0000 Uiso R . . . . .
H131 H 0.2628 0.7769 -0.0606 0.0439 1.0000 Uiso R . . . . .
C16 C 0.27255(16) 0.4682(7) -0.0939(2) 0.0536 1.0000 Uani . . . . . .
H161 H 0.2432 0.5193 -0.1309 0.0801 1.0000 Uiso R . . . . .
H163 H 0.2833 0.4499 -0.1173 0.0803 1.0000 Uiso R . . . . .
H162 H 0.2695 0.3590 -0.0807 0.0804 1.0000 Uiso R . . . . .
H111 H 0.3589 0.4188 0.0336 0.0418 1.0000 Uiso R . . . . .
C17 C 0.42045(12) 1.0267(5) 0.1797(2) 0.0319 1.0000 Uani . . . . . .
C18 C 0.44785(12) 1.0762(4) 0.2523(2) 0.0310 1.0000 Uani . . . . . .
H181 H 0.4681 1.1678 0.2765 0.0367 1.0000 Uiso R . . . . .
H171 H 0.4172 1.0750 0.1413 0.0382 1.0000 Uiso R . . . . .
H41 H 0.4824 1.0610 0.3898 0.0329 1.0000 Uiso R . . . . .
H42 H 0.4439 0.9445 0.3703 0.0331 1.0000 Uiso R . . . . .
C19 C 0.52988(12) 0.8062(5) 0.3953(2) 0.0326 1.0000 Uani . . . . . .
H191 H 0.5473 0.9108 0.4159 0.0489 1.0000 Uiso R . . . . .
H192 H 0.5497 0.7095 0.4208 0.0488 1.0000 Uiso R . . . . .
H193 H 0.5131 0.7998 0.3424 0.0490 1.0000 Uiso R . . . . .
C20 C 0.52295(12) 0.8022(5) 0.48812(19) 0.0334 1.0000 Uani . . . . . .
H202 H 0.5411 0.9040 0.5133 0.0497 1.0000 Uiso R . . . . .
H203 H 0.5426 0.7039 0.5125 0.0498 1.0000 Uiso R . . . . .
H201 H 0.5017 0.7952 0.4925 0.0500 1.0000 Uiso R . . . . .
C21 C 0.39531(12) 0.3908(5) 0.3058(2) 0.0309 1.0000 Uani . . . . . .
C22 C 0.38896(13) 0.5065(5) 0.3384(2) 0.0334 1.0000 Uani . . . . . .
C23 C 0.34401(14) 0.5503(6) 0.3098(2) 0.0421 1.0000 Uani . . . . . .
C24 C 0.32306(15) 0.7090(6) 0.2586(3) 0.0469 1.0000 Uani . . . . . .
C25 C 0.33207(12) 0.7192(5) 0.2098(2) 0.0355 1.0000 Uani . . . . . .
C26 C 0.33186(11) 0.5840(5) 0.17300(19) 0.0321 1.0000 Uani . . . . . .
C27 C 0.31822(12) 0.4015(5) 0.1710(2) 0.0369 1.0000 Uani . . . . . .
C28 C 0.35896(12) 0.2898(5) 0.2344(2) 0.0349 1.0000 Uani . . . . . .
H282 H 0.3715 0.2435 0.2162 0.0422 1.0000 Uiso R . . . . .
H281 H 0.3495 0.1956 0.2461 0.0423 1.0000 Uiso R . . . . .
H272 H 0.3042 0.3532 0.1229 0.0441 1.0000 Uiso R . . . . .
H271 H 0.2962 0.4011 0.1743 0.0442 1.0000 Uiso R . . . . .
H261 H 0.3253 0.6144 0.1279 0.0380 1.0000 Uiso R . . . . .
H251 H 0.3266 0.8326 0.1877 0.0432 1.0000 Uiso R . . . . .
H242 H 0.3354 0.8112 0.2902 0.0566 1.0000 Uiso R . . . . .
H241 H 0.2909 0.7061 0.2266 0.0558 1.0000 Uiso R . . . . .
H232 H 0.3480 0.5734 0.3527 0.0510 1.0000 Uiso R . . . . .
H231 H 0.3235 0.4534 0.2816 0.0510 1.0000 Uiso R . . . . .
H221 H 0.4148 0.5270 0.3922 0.0401 1.0000 Uiso R . . . . .
H211 H 0.4249 0.3380 0.3394 0.0371 1.0000 Uiso R . . . . .
F29 F 0.58445(8) 0.4489(3) 0.49542(13) 0.0428 1.0000 Uani . . . . . .
B30 B 0.55731(14) 0.3075(5) 0.4569(2) 0.0332 1.0000 Uani . . . . . .
F31 F 0.56806(10) 0.2222(3) 0.42314(16) 0.0545 1.0000 Uani . . . . . .
F32 F 0.56139(10) 0.1997(3) 0.50523(16) 0.0525 1.0000 Uani . . . . . .
F33 F 0.51205(9) 0.3611(3) 0.39951(18) 0.0699 1.0000 Uani . . . . . .
H21 H 0.4835(14) 0.564(4) 0.380(3) 0.047(2) 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.127(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 . O2 . 2.152(3) yes
Rh1 . C6 . 2.029(3) yes
Rh1 . C21 . 2.178(3) yes
Rh1 . C22 . 2.198(3) yes
Rh1 . C25 . 2.095(4) yes
Rh1 . C26 . 2.109(4) yes
O2 . C3 . 1.460(4) yes
O2 . H21 . 0.821(19) no
C3 . C4 . 1.526(5) yes
C3 . C19 . 1.511(5) yes
C3 . C20 . 1.523(4) yes
C4 . N5 . 1.471(4) yes
C4 . H41 . 0.967 no
C4 . H42 . 0.986 no
N5 . C6 . 1.355(4) yes
N5 . C18 . 1.383(4) yes
C6 . N7 . 1.347(4) yes
N7 . C8 . 1.452(4) yes
N7 . C17 . 1.396(4) yes
C8 . C9 . 1.386(5) yes
C8 . C14 . 1.399(5) yes
C9 . C10 . 1.518(5) yes
C9 . C11 . 1.400(5) yes
C10 . H102 . 0.966 no
C10 . H101 . 0.964 no
C10 . H103 . 0.970 no
C11 . C12 . 1.402(5) yes
C11 . H111 . 0.939 no
C12 . C13 . 1.390(6) yes
C12 . C16 . 1.513(5) yes
C13 . C14 . 1.395(5) yes
C13 . H131 . 0.939 no
C14 . C15 . 1.497(5) yes
C15 . H151 . 0.958 no
C15 . H153 . 0.953 no
C15 . H152 . 0.959 no
C16 . H161 . 0.964 no
C16 . H163 . 0.964 no
C16 . H162 . 0.954 no
C17 . C18 . 1.350(5) yes
C17 . H171 . 0.942 no
C18 . H181 . 0.937 no
C19 . H191 . 0.968 no
C19 . H192 . 0.961 no
C19 . H193 . 0.964 no
C20 . H202 . 0.967 no
C20 . H203 . 0.967 no
C20 . H201 . 0.966 no
C21 . C22 . 1.358(5) yes
C21 . C28 . 1.517(5) yes
C21 . H211 . 0.974 no
C22 . C23 . 1.510(5) yes
C22 . H221 . 0.978 no
C23 . C24 . 1.537(6) yes
C23 . H232 . 0.974 no
C23 . H231 . 0.979 no
C24 . C25 . 1.501(5) yes
C24 . H242 . 0.976 no
C24 . H241 . 0.971 no
C25 . C26 . 1.393(5) yes
C25 . H251 . 0.981 no
C26 . C27 . 1.524(5) yes
C26 . H261 . 0.979 no
C27 . C28 . 1.545(5) yes
C27 . H272 . 0.967 no
C27 . H271 . 0.979 no
C28 . H282 . 0.972 no
C28 . H281 . 0.972 no
F29 . B30 . 1.380(5) yes
B30 . F31 . 1.369(5) yes
B30 . F32 . 1.377(5) yes
B30 . F33 . 1.417(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . Rh1 . C6 . 84.64(12) yes
O2 . Rh1 . C21 . 90.60(12) yes
C6 . Rh1 . C21 . 164.24(13) yes
O2 . Rh1 . C22 . 90.98(13) yes
C6 . Rh1 . C22 . 158.47(14) yes
C21 . Rh1 . C22 . 36.16(14) yes
O2 . Rh1 . C25 . 154.09(13) yes
C6 . Rh1 . C25 . 92.52(14) yes
C21 . Rh1 . C25 . 98.18(15) yes
C22 . Rh1 . C25 . 82.26(15) yes
O2 . Rh1 . C26 . 166.96(12) yes
C6 . Rh1 . C26 . 99.43(14) yes
C21 . Rh1 . C26 . 82.16(14) yes
C22 . Rh1 . C26 . 89.54(14) yes
C25 . Rh1 . C26 . 38.70(15) yes
Rh1 . O2 . C3 . 127.06(19) yes
Rh1 . O2 . H21 . 116(3) no
C3 . O2 . H21 . 114(3) no
O2 . C3 . C4 . 105.1(3) yes
O2 . C3 . C19 . 109.7(3) yes
C4 . C3 . C19 . 112.4(3) yes
O2 . C3 . C20 . 107.5(3) yes
C4 . C3 . C20 . 109.6(3) yes
C19 . C3 . C20 . 112.1(3) yes
C3 . C4 . N5 . 112.0(3) yes
C3 . C4 . H41 . 108.9 no
N5 . C4 . H41 . 108.5 no
C3 . C4 . H42 . 109.5 no
N5 . C4 . H42 . 108.0 no
H41 . C4 . H42 . 109.8 no
C4 . N5 . C6 . 122.1(3) yes
C4 . N5 . C18 . 126.1(3) yes
C6 . N5 . C18 . 111.4(3) yes
N5 . C6 . Rh1 . 119.3(2) yes
N5 . C6 . N7 . 104.9(3) yes
Rh1 . C6 . N7 . 135.3(2) yes
C6 . N7 . C8 . 124.1(3) yes
C6 . N7 . C17 . 110.6(3) yes
C8 . N7 . C17 . 125.1(3) yes
N7 . C8 . C9 . 117.4(3) yes
N7 . C8 . C14 . 119.2(3) yes
C9 . C8 . C14 . 123.4(3) yes
C8 . C9 . C10 . 122.6(3) yes
C8 . C9 . C11 . 116.9(3) yes
C10 . C9 . C11 . 120.3(3) yes
C9 . C10 . H102 . 110.3 no
C9 . C10 . H101 . 110.9 no
H102 . C10 . H101 . 108.6 no
C9 . C10 . H103 . 109.1 no
H102 . C10 . H103 . 109.0 no
H101 . C10 . H103 . 108.9 no
C9 . C11 . C12 . 122.0(4) yes
C9 . C11 . H111 . 118.6 no
C12 . C11 . H111 . 119.4 no
C11 . C12 . C13 . 118.6(3) yes
C11 . C12 . C16 . 120.8(4) yes
C13 . C12 . C16 . 120.6(4) yes
C12 . C13 . C14 . 121.5(3) yes
C12 . C13 . H131 . 119.9 no
C14 . C13 . H131 . 118.5 no
C8 . C14 . C13 . 117.6(3) yes
C8 . C14 . C15 . 122.3(3) yes
C13 . C14 . C15 . 120.1(4) yes
C14 . C15 . H151 . 110.0 no
C14 . C15 . H153 . 110.3 no
H151 . C15 . H153 . 107.9 no
C14 . C15 . H152 . 111.1 no
H151 . C15 . H152 . 108.5 no
H153 . C15 . H152 . 109.0 no
C12 . C16 . H161 . 112.3 no
C12 . C16 . H163 . 109.7 no
H161 . C16 . H163 . 107.9 no
C12 . C16 . H162 . 110.8 no
H161 . C16 . H162 . 108.1 no
H163 . C16 . H162 . 107.8 no
N7 . C17 . C18 . 106.9(3) yes
N7 . C17 . H171 . 124.6 no
C18 . C17 . H171 . 128.6 no
N5 . C18 . C17 . 106.2(3) yes
N5 . C18 . H181 . 125.8 no
C17 . C18 . H181 . 128.0 no
C3 . C19 . H191 . 109.9 no
C3 . C19 . H192 . 109.8 no
H191 . C19 . H192 . 109.5 no
C3 . C19 . H193 . 109.8 no
H191 . C19 . H193 . 108.9 no
H192 . C19 . H193 . 109.0 no
C3 . C20 . H202 . 110.2 no
C3 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 108.2 no
C3 . C20 . H201 . 109.9 no
H202 . C20 . H201 . 109.9 no
H203 . C20 . H201 . 109.2 no
Rh1 . C21 . C22 . 72.7(2) yes
Rh1 . C21 . C28 . 108.1(2) yes
C22 . C21 . C28 . 126.1(3) yes
Rh1 . C21 . H211 . 109.5 no
C22 . C21 . H211 . 115.5 no
C28 . C21 . H211 . 114.4 no
Rh1 . C22 . C21 . 71.1(2) yes
Rh1 . C22 . C23 . 110.4(2) yes
C21 . C22 . C23 . 124.6(4) yes
Rh1 . C22 . H221 . 109.5 no
C21 . C22 . H221 . 115.8 no
C23 . C22 . H221 . 115.0 no
C22 . C23 . C24 . 111.8(3) yes
C22 . C23 . H232 . 108.9 no
C24 . C23 . H232 . 108.6 no
C22 . C23 . H231 . 109.9 no
C24 . C23 . H231 . 109.0 no
H232 . C23 . H231 . 108.6 no
C23 . C24 . C25 . 113.1(3) yes
C23 . C24 . H242 . 108.7 no
C25 . C24 . H242 . 108.4 no
C23 . C24 . H241 . 108.5 no
C25 . C24 . H241 . 109.1 no
H242 . C24 . H241 . 109.0 no
C24 . C25 . Rh1 . 109.0(3) yes
C24 . C25 . C26 . 126.8(4) yes
Rh1 . C25 . C26 . 71.2(2) yes
C24 . C25 . H251 . 114.1 no
Rh1 . C25 . H251 . 109.8 no
C26 . C25 . H251 . 115.2 no
C25 . C26 . Rh1 . 70.1(2) yes
C25 . C26 . C27 . 124.2(3) yes
Rh1 . C26 . C27 . 113.6(2) yes
C25 . C26 . H261 . 115.8 no
Rh1 . C26 . H261 . 112.2 no
C27 . C26 . H261 . 113.1 no
C26 . C27 . C28 . 112.1(3) yes
C26 . C27 . H272 . 107.1 no
C28 . C27 . H272 . 108.7 no
C26 . C27 . H271 . 110.6 no
C28 . C27 . H271 . 109.9 no
H272 . C27 . H271 . 108.2 no
C27 . C28 . C21 . 112.6(3) yes
C27 . C28 . H282 . 107.6 no
C21 . C28 . H282 . 108.3 no
C27 . C28 . H281 . 110.1 no
C21 . C28 . H281 . 109.3 no
H282 . C28 . H281 . 108.9 no
F29 . B30 . F31 . 110.6(3) yes
F29 . B30 . F32 . 110.2(3) yes
F31 . B30 . F32 . 110.0(3) yes
F29 . B30 . F33 . 109.3(3) yes
F31 . B30 . F33 . 107.9(4) yes
F32 . B30 . F33 . 108.7(3) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C26 . H261 . C8 . 135 0.98 2.56 3.328(7) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version =  30118) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.064 0.250 269 82 ' '
2 0.250 0.002 0.750 269 82 ' '
3 0.750 -0.022 0.250 269 82 ' '
4 0.750 -0.045 0.750 269 82 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
# end of PLATON_SQD.SQF 
