# 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. 
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data_cmg278xmonop21n_0m
_database_code_depnum_ccdc_archive 'CCDC 1990056'
loop_
_audit_author_name
_audit_author_address
'Carina Gaviglio'
;UBA, Conicet, CNEA CAC GIyANN
Argentina
;
_audit_update_record             
;
2020-05-01 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H35 N2 O P Rh, C32 H12 B F24'
_chemical_formula_sum            'C52 H47 B F24 N2 O P Rh'
_chemical_formula_weight         1316.60
_chemical_melting_point          ?
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2707(5)
_cell_length_b                   36.6662(14)
_cell_length_c                   12.3316(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.2640(10)
_cell_angle_gamma                90
_cell_volume                     5543.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0538 before and 0.0462 after correction.
The Ratio of minimum to maximum transmission is 0.9331.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            160081
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.458
_diffrn_reflns_theta_min         2.297
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10326
_reflns_number_total             11392
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         1.516
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         11392
_refine_ls_number_restraints     1047
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.140
_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)+(0.0286P)²+15.0370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1196
_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. Rigid body (RIGU) restrains
 C39A, C44A, F22A, F24A, F23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, F11A, F12A, F10A, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, F8A, F9A, F7A, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, C42, C41, C40, C39, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37A, C42A, C41A, C40A, C39A, C38A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C51A, F15A, F13A, F14A, C49A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Sof(C45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=
 Sof(C50A)=Sof(H50A)=1-FVAR(1)
 Sof(C45)=Sof(C46)=Sof(H46)=Sof(C50)=Sof(H50)=Sof(C47)=Sof(C48)=Sof(H48)=
 Sof(C49)=FVAR(1)
 Sof(C52A)=Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(2)
 Sof(F16)=Sof(F18)=Sof(F17)=Sof(C52)=FVAR(2)
 Sof(F13A)=Sof(F15A)=1-FVAR(3)
 Sof(F15)=Sof(F13)=FVAR(3)
 Sof(F9)=1-FVAR(4)
 Sof(F9A)=FVAR(4)
 Sof(C37A)=Sof(C42A)=Sof(H42A)=Sof(C41A)=Sof(C40A)=Sof(H40A)=Sof(C39A)=
 Sof(C38A)=Sof(H38A)=1-FVAR(5)
 Sof(C37)=Sof(C42)=Sof(H42)=Sof(C41)=Sof(C40)=Sof(H40)=Sof(C39)=Sof(C38)=
 Sof(H38)=FVAR(5)
 Sof(C43)=Sof(F21)=Sof(F19)=Sof(F20)=1-FVAR(6)
 Sof(C43A)=Sof(F21A)=Sof(F20A)=Sof(F19A)=FVAR(6)
 Sof(F10A)=Sof(F12A)=1-FVAR(7)
 Sof(F10)=Sof(F12)=FVAR(7)
 Sof(F22A)=Sof(F24A)=Sof(F23A)=1-FVAR(8)
 Sof(F22)=Sof(F24)=Sof(F23)=FVAR(8)
 Sof(C44A)=1-FVAR(9)
 Sof(C44)=FVAR(9)
 Fixed Sof: F6(0.5) F4(0.5) F5(0.6) C28(0.7) F8A(0.63) F7A(0.75) F14(0.5)
 C51(0.55) C51A(0.45) F14A(0.5) C28A(0.3) F8(0.37) F7(0.25) F6A(0.5) F5A(0.4)
 F4A(0.5) F11(0.55) F11A(0.45)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C22(H22), C24(H24), C26(H26), C30(H30), C32(H32),
 C42(H42), C40(H40), C38(H38), C34(H34), C46(H46), C50(H50), C48(H48),
 C46A(H46A), C48A(H48A), C50A(H50A), C42A(H42A), C40A(H40A), C38A(H38A)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C20(H20A,
 H20B,H20C)
;
_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 0.68985(2) 0.36753(2) 0.71625(2) 0.02866(8) Uani 1 1 d . U . . .
P1 P 0.77374(6) 0.41715(2) 0.79894(7) 0.02501(18) Uani 1 1 d . U . . .
O1 O 0.8310(4) 0.36195(14) 0.5347(3) 0.0974(15) Uani 1 1 d . U . . .
N1 N 0.7658(3) 0.36621(10) 0.5979(3) 0.0481(8) Uani 1 1 d . U . . .
N2 N 0.5868(2) 0.31922(8) 0.6959(3) 0.0383(7) Uani 1 1 d . U . . .
C1 C 0.6324(3) 0.36430(9) 0.8685(3) 0.0296(6) Uani 1 1 d . U . . .
C2 C 0.5779(3) 0.33141(10) 0.8910(3) 0.0379(8) Uani 1 1 d . U . . .
C3 C 0.5302(3) 0.32735(11) 0.9923(4) 0.0456(9) Uani 1 1 d . U . . .
H3 H 0.494055 0.305260 1.009042 0.055 Uiso 1 1 calc R . . . .
C4 C 0.5356(3) 0.35503(12) 1.0669(4) 0.0459(9) Uani 1 1 d . U . . .
H4 H 0.501833 0.352011 1.134349 0.055 Uiso 1 1 calc R . . . .
C5 C 0.5888(3) 0.38698(12) 1.0462(3) 0.0384(8) Uani 1 1 d . U . . .
H5 H 0.592296 0.405884 1.098929 0.046 Uiso 1 1 calc R . . . .
C6 C 0.6379(3) 0.39145(10) 0.9468(3) 0.0321(7) Uani 1 1 d . U . . .
C7 C 0.6944(3) 0.42616(10) 0.9189(3) 0.0338(7) Uani 1 1 d . U . . .
H7A H 0.743165 0.434102 0.980314 0.041 Uiso 1 1 calc R . . . .
H7B H 0.640280 0.445673 0.903223 0.041 Uiso 1 1 calc R . . . .
C8 C 0.7615(3) 0.46027(9) 0.7188(3) 0.0328(7) Uani 1 1 d . U . . .
C9 C 0.6428(3) 0.46099(10) 0.6726(3) 0.0385(8) Uani 1 1 d . U . . .
H9A H 0.631056 0.483102 0.629045 0.058 Uiso 1 1 calc GR . . . .
H9B H 0.592658 0.460862 0.732469 0.058 Uiso 1 1 calc GR . . . .
H9C H 0.629442 0.439465 0.626881 0.058 Uiso 1 1 calc GR . . . .
C10 C 0.8386(4) 0.46018(12) 0.6236(4) 0.0516(11) Uani 1 1 d . U . . .
H10A H 0.914333 0.461486 0.651649 0.077 Uiso 1 1 calc GR . . . .
H10B H 0.822684 0.481287 0.576833 0.077 Uiso 1 1 calc GR . . . .
H10C H 0.827924 0.437702 0.581475 0.077 Uiso 1 1 calc GR . . . .
C11 C 0.7809(3) 0.49449(11) 0.7872(4) 0.0472(10) Uani 1 1 d . U . . .
H11A H 0.733000 0.494126 0.848976 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.764915 0.516134 0.742749 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.857140 0.495205 0.813905 0.071 Uiso 1 1 calc GR . . . .
C12 C 0.9153(3) 0.40564(11) 0.8505(3) 0.0379(8) Uani 1 1 d . U . . .
C13 C 0.9755(3) 0.43905(13) 0.8963(5) 0.0621(13) Uani 1 1 d . U . . .
H13A H 1.041895 0.431223 0.936597 0.093 Uiso 1 1 calc GR . . . .
H13B H 0.928262 0.452251 0.945055 0.093 Uiso 1 1 calc GR . . . .
H13C H 0.995147 0.455098 0.836566 0.093 Uiso 1 1 calc GR . . . .
C14 C 0.9055(3) 0.37721(12) 0.9408(3) 0.0448(10) Uani 1 1 d . U . . .
H14A H 0.865955 0.387811 1.000711 0.067 Uiso 1 1 calc GR . . . .
H14B H 0.978499 0.369769 0.967162 0.067 Uiso 1 1 calc GR . . . .
H14C H 0.865670 0.355887 0.912203 0.067 Uiso 1 1 calc GR . . . .
C15 C 0.9787(3) 0.38816(13) 0.7589(4) 0.0508(10) Uani 1 1 d . U . . .
H15A H 0.946278 0.364488 0.739752 0.076 Uiso 1 1 calc GR . . . .
H15B H 1.054997 0.384694 0.783357 0.076 Uiso 1 1 calc GR . . . .
H15C H 0.975426 0.404156 0.695178 0.076 Uiso 1 1 calc GR . . . .
C16 C 0.5802(3) 0.30264(10) 0.8070(4) 0.0448(9) Uani 1 1 d . U . . .
H16A H 0.513455 0.287550 0.809957 0.054 Uiso 1 1 calc R . . . .
H16B H 0.643975 0.286588 0.821543 0.054 Uiso 1 1 calc R . . . .
C17 C 0.4738(3) 0.33075(10) 0.6593(4) 0.0423(9) Uani 1 1 d . U . . .
H17A H 0.444179 0.346886 0.715369 0.051 Uiso 1 1 calc R . . . .
H17B H 0.426876 0.308799 0.654239 0.051 Uiso 1 1 calc R . . . .
C18 C 0.4665(4) 0.35045(12) 0.5513(4) 0.0497(10) Uani 1 1 d . U . . .
H18A H 0.484841 0.333540 0.493276 0.075 Uiso 1 1 calc GR . . . .
H18B H 0.517789 0.370946 0.552869 0.075 Uiso 1 1 calc GR . . . .
H18C H 0.392145 0.359606 0.538007 0.075 Uiso 1 1 calc GR . . . .
C19 C 0.6337(4) 0.29270(11) 0.6190(4) 0.0532(11) Uani 1 1 d . U . . .
H19A H 0.710912 0.288228 0.641408 0.064 Uiso 1 1 calc R . . . .
H19B H 0.632606 0.303856 0.545810 0.064 Uiso 1 1 calc R . . . .
C20 C 0.5743(5) 0.25601(13) 0.6115(5) 0.0805(18) Uani 1 1 d . U . . .
H20A H 0.608089 0.240627 0.557203 0.121 Uiso 1 1 calc GR . . . .
H20B H 0.497462 0.260064 0.590305 0.121 Uiso 1 1 calc GR . . . .
H20C H 0.579371 0.243842 0.682308 0.121 Uiso 1 1 calc GR . . . .
F6 F 1.0668(7) 0.0585(3) 0.7608(7) 0.054(2) Uani 0.5 1 d . U P A 1
F4 F 1.074(2) 0.0280(5) 0.9106(18) 0.0325(19) Uani 0.5 1 d . U P A 1
F2 F 0.77581(17) 0.02819(6) 1.15241(17) 0.0409(5) Uani 1 1 d . U . . .
F1 F 0.7117(2) 0.08199(7) 1.16677(17) 0.0487(6) Uani 1 1 d . U . . .
F3 F 0.61950(17) 0.04154(7) 1.07848(18) 0.0477(6) Uani 1 1 d . U . . .
F5 F 1.1162(6) 0.0847(2) 0.9040(5) 0.0466(16) Uani 0.6 1 d . U P A 1
C21 C 0.5658(2) 0.12375(8) 0.7448(2) 0.0209(6) Uani 1 1 d . U . . .
C22 C 0.4913(3) 0.15257(9) 0.7393(3) 0.0294(7) Uani 1 1 d . U . . .
H22 H 0.517982 0.176878 0.737732 0.035 Uiso 1 1 calc R . . . .
C23 C 0.3791(3) 0.14670(10) 0.7360(3) 0.0351(7) Uani 1 1 d . U . . .
C24 C 0.3367(3) 0.11207(11) 0.7375(3) 0.0356(8) Uani 1 1 d . U . . .
H24 H 0.260192 0.108112 0.737148 0.043 Uiso 1 1 calc R . . . .
C25 C 0.4091(3) 0.08310(10) 0.7394(3) 0.0296(7) Uani 1 1 d . U . . .
C26 C 0.5211(2) 0.08897(9) 0.7426(3) 0.0238(6) Uani 1 1 d . U . . .
H26 H 0.568570 0.068508 0.743306 0.029 Uiso 1 1 calc R . . . .
C29 C 0.7618(2) 0.10120(8) 0.8295(2) 0.0187(5) Uani 1 1 d . U . . .
C30 C 0.8705(2) 0.09146(8) 0.8148(2) 0.0204(6) Uani 1 1 d . U . . .
H30 H 0.906347 0.100796 0.753795 0.024 Uiso 1 1 calc R . . . .
C31 C 0.9277(2) 0.06855(8) 0.8866(2) 0.0199(6) Uani 1 1 d . U . . .
C32 C 0.8806(2) 0.05526(8) 0.9788(2) 0.0195(6) Uani 1 1 d . U . . .
H32 H 0.920052 0.039808 1.028155 0.023 Uiso 1 1 calc R . . . .
C33 C 0.7740(2) 0.06532(8) 0.9964(2) 0.0199(6) Uani 1 1 d . U . . .
C36 C 0.7208(3) 0.05384(10) 1.0978(3) 0.0295(7) Uani 1 1 d . U . . .
C35 C 1.0424(3) 0.05844(9) 0.8621(3) 0.0286(6) Uani 1 1 d . U . . .
C37 C 0.7351(17) 0.1238(4) 0.6183(12) 0.0178(18) Uani 0.56(4) 1 d . U P B 1
C42 C 0.7776(16) 0.0911(3) 0.5789(11) 0.0171(19) Uani 0.56(4) 1 d . U P B 1
H42 H 0.786667 0.071019 0.626950 0.020 Uiso 0.56(4) 1 calc R . P B 1
C41 C 0.8065(12) 0.0873(3) 0.4730(10) 0.0227(18) Uani 0.56(4) 1 d . U P B 1
C40 C 0.7909(8) 0.1154(4) 0.3968(9) 0.023(2) Uani 0.56(4) 1 d . U P B 1
H40 H 0.811085 0.112441 0.323760 0.027 Uiso 0.56(4) 1 calc R . P B 1
C39 C 0.7451(8) 0.1474(4) 0.4317(11) 0.024(2) Uani 0.56(4) 1 d . U P B 1
C38 C 0.7178(9) 0.1515(3) 0.5392(12) 0.020(2) Uani 0.56(4) 1 d . U P B 1
H38 H 0.686045 0.173866 0.560794 0.024 Uiso 0.56(4) 1 calc R . P B 1
C34 C 0.7159(2) 0.08740(8) 0.9227(2) 0.0199(6) Uani 1 1 d . U . . .
H34 H 0.642315 0.093288 0.936430 0.024 Uiso 1 1 calc R . . . .
C45 C 0.7171(6) 0.16907(19) 0.8185(6) 0.0191(13) Uani 0.599(8) 1 d . U P B 1
C43A C 0.8517(10) 0.0515(4) 0.4373(9) 0.0270(19) Uani 0.56(4) 1 d . U P B 1
C28 C 0.3617(4) 0.04703(16) 0.7481(6) 0.0315(12) Uani 0.7 1 d . U P C 1
F21A F 0.9082(9) 0.0542(4) 0.3473(8) 0.0416(19) Uani 0.56(4) 1 d . U P B 1
F20A F 0.9205(10) 0.0373(3) 0.5138(9) 0.043(2) Uani 0.56(4) 1 d . U P B 1
F19A F 0.7751(9) 0.0267(4) 0.4184(12) 0.052(2) Uani 0.56(4) 1 d . U P B 1
F9A F 0.2665(11) 0.0391(8) 0.716(3) 0.055(4) Uani 0.39(8) 1 d . U P C 1
F8A F 0.4318(4) 0.02027(12) 0.7364(6) 0.0571(14) Uani 0.63 1 d . U P C 1
F7A F 0.3254(4) 0.04032(12) 0.8508(3) 0.0799(12) Uani 0.75 1 d . U P C 1
C46 C 0.6559(6) 0.17780(16) 0.9087(5) 0.0202(12) Uani 0.599(8) 1 d . U P B 1
H46 H 0.598988 0.161775 0.927981 0.024 Uiso 0.599(8) 1 calc R . P B 1
C50 C 0.8011(5) 0.19313(15) 0.7969(6) 0.0244(13) Uani 0.599(8) 1 d . U P B 1
H50 H 0.845542 0.188294 0.737217 0.029 Uiso 0.599(8) 1 calc R . P B 1
C47 C 0.6751(5) 0.20892(14) 0.9709(5) 0.0228(12) Uani 0.599(8) 1 d . U P B 1
C48 C 0.7591(5) 0.23229(19) 0.9467(5) 0.0269(13) Uani 0.599(8) 1 d . U P B 1
H48 H 0.773029 0.253553 0.989014 0.032 Uiso 0.599(8) 1 calc R . P B 1
C49 C 0.8223(6) 0.2242(2) 0.8598(7) 0.0285(14) Uani 0.599(8) 1 d . U P B 1
C45A C 0.7417(9) 0.1704(3) 0.7875(9) 0.0174(18) Uani 0.401(8) 1 d . U P B 2
C46A C 0.7019(9) 0.1814(2) 0.8866(8) 0.0187(17) Uani 0.401(8) 1 d . U P B 2
H46A H 0.651539 0.165980 0.920949 0.022 Uiso 0.401(8) 1 calc R . P B 2
C47A C 0.7325(9) 0.2140(3) 0.9379(7) 0.0242(17) Uani 0.401(8) 1 d . U P B 2
C48A C 0.8062(9) 0.2364(3) 0.8887(10) 0.024(2) Uani 0.401(8) 1 d . U P B 2
H48A H 0.828937 0.258509 0.922806 0.029 Uiso 0.401(8) 1 calc R . P B 2
C49A C 0.8468(6) 0.2268(2) 0.7903(8) 0.0240(17) Uani 0.401(8) 1 d . U P B 2
C50A C 0.8145(7) 0.1940(2) 0.7403(8) 0.0183(17) Uani 0.401(8) 1 d . U P B 2
H50A H 0.843218 0.187716 0.672316 0.022 Uiso 0.401(8) 1 calc R . P B 2
F16 F 0.5605(4) 0.18845(10) 1.1077(3) 0.0435(10) Uani 0.604(4) 1 d . U P B 1
F18 F 0.6418(4) 0.23953(11) 1.1349(3) 0.0511(12) Uani 0.604(4) 1 d . U P B 1
F17 F 0.5087(4) 0.23488(13) 1.0169(3) 0.0585(13) Uani 0.604(4) 1 d . U P B 1
C52 C 0.5986(6) 0.2182(2) 1.0578(6) 0.0334(12) Uani 0.604(4) 1 d . U P B 1
C52A C 0.6845(9) 0.2250(2) 1.0413(7) 0.0359(17) Uani 0.396(4) 1 d . U P B 2
F16A F 0.6205(9) 0.2007(2) 1.0832(6) 0.069(2) Uani 0.396(4) 1 d . U P B 2
F17A F 0.6261(6) 0.25596(17) 1.0298(5) 0.056(2) Uani 0.396(4) 1 d . U P B 2
F18A F 0.7607(6) 0.23398(16) 1.1170(4) 0.0542(18) Uani 0.396(4) 1 d . U P B 2
F14 F 0.9027(6) 0.2604(3) 0.7304(8) 0.073(3) Uani 0.5 1 d . U P B 1
F15 F 1.0090(3) 0.23287(12) 0.8409(5) 0.0584(15) Uani 0.586(5) 1 d . U P B 1
F13 F 0.9189(4) 0.27887(12) 0.8898(5) 0.0773(19) Uani 0.586(5) 1 d . U P B 1
C51 C 0.9133(5) 0.24885(18) 0.8307(7) 0.0404(13) Uani 0.55 1 d . U P B 1
C51A C 0.9280(11) 0.2500(4) 0.7307(13) 0.0358(18) Uani 0.45 1 d . U P B 2
F13A F 0.9232(5) 0.28489(16) 0.7696(6) 0.0523(18) Uani 0.414(5) 1 d . U P B 2
F15A F 1.0269(4) 0.23874(16) 0.7451(5) 0.0459(16) Uani 0.414(5) 1 d . U P B 2
F14A F 0.9039(4) 0.25240(14) 0.6264(5) 0.0577(12) Uani 0.5 1 d . U P B 2
C28A C 0.3862(18) 0.0372(6) 0.7219(19) 0.050(2) Uani 0.3 1 d . U P C 2
F8 F 0.4125(7) 0.0251(2) 0.6333(9) 0.073(2) Uani 0.37 1 d . U P C 2
F9 F 0.2770(15) 0.0416(4) 0.682(2) 0.060(3) Uani 0.61(8) 1 d . U P C 2
F7 F 0.4138(12) 0.0226(4) 0.8049(14) 0.068(4) Uani 0.25 1 d . U P C 2
F6A F 1.0413(7) 0.0437(3) 0.7581(7) 0.047(2) Uani 0.5 1 d . U P A 2
F5A F 1.1047(9) 0.0855(3) 0.8558(7) 0.043(2) Uani 0.4 1 d . U P A 2
F4A F 1.085(2) 0.0321(5) 0.9224(18) 0.049(4) Uani 0.5 1 d . U P A 2
C37A C 0.734(2) 0.1310(6) 0.6300(14) 0.024(3) Uani 0.44(4) 1 d . U P B 2
C42A C 0.770(2) 0.0996(7) 0.5829(15) 0.027(3) Uani 0.44(4) 1 d . U P B 2
H42A H 0.775167 0.078202 0.626274 0.032 Uiso 0.44(4) 1 calc R . P B 2
C41A C 0.7986(16) 0.0972(7) 0.4729(14) 0.035(3) Uani 0.44(4) 1 d . U P B 2
C40A C 0.7888(14) 0.1284(8) 0.4113(11) 0.039(3) Uani 0.44(4) 1 d . U P B 2
H40A H 0.808595 0.128231 0.337649 0.047 Uiso 0.44(4) 1 calc R . P B 2
C39A C 0.7506(13) 0.1593(7) 0.4565(12) 0.039(3) Uani 0.44(4) 1 d . U P B 2
C38A C 0.7240(14) 0.1613(6) 0.5639(12) 0.029(3) Uani 0.44(4) 1 d . U P B 2
H38A H 0.698623 0.183662 0.592528 0.035 Uiso 0.44(4) 1 calc R . P B 2
C43 C 0.8407(14) 0.0632(8) 0.4312(14) 0.042(3) Uani 0.44(4) 1 d . U P B 2
F21 F 0.9006(13) 0.0677(8) 0.3400(12) 0.052(3) Uani 0.44(4) 1 d . U P B 2
F19 F 0.7600(12) 0.0393(7) 0.3988(13) 0.054(3) Uani 0.44(4) 1 d . U P B 2
F20 F 0.9058(16) 0.0440(6) 0.4999(16) 0.070(4) Uani 0.44(4) 1 d . U P B 2
F10 F 0.2801(7) 0.1866(3) 0.6207(9) 0.0696(19) Uani 0.71(4) 1 d . U P D 1
F12 F 0.2094(8) 0.1753(4) 0.7645(12) 0.079(2) Uani 0.71(4) 1 d . U P D 1
F11 F 0.3492(11) 0.2104(3) 0.7624(8) 0.072(3) Uani 0.55 1 d . U P D 1
C27 C 0.3042(4) 0.17892(13) 0.7286(5) 0.0608(11) Uani 1 1 d . U . . .
F11A F 0.3362(16) 0.2027(4) 0.8074(12) 0.101(5) Uani 0.45 1 d . U P D 2
F10A F 0.298(3) 0.1986(12) 0.650(3) 0.095(7) Uani 0.29(4) 1 d . U P D 2
F12A F 0.201(2) 0.1638(11) 0.776(2) 0.071(5) Uani 0.29(4) 1 d . U P D 2
F22 F 0.6262(5) 0.19237(18) 0.3616(5) 0.0528(15) Uani 0.653(12) 1 d . U P B 1
F24 F 0.7980(4) 0.20644(16) 0.3743(6) 0.059(2) Uani 0.653(12) 1 d . U P B 1
F23 F 0.7334(4) 0.16882(18) 0.2533(4) 0.0641(18) Uani 0.653(12) 1 d . U P B 1
C44 C 0.7237(7) 0.1787(4) 0.3560(11) 0.041(2) Uani 0.58(3) 1 d . U P B 1
F22A F 0.6466(13) 0.2072(5) 0.3797(19) 0.107(6) Uani 0.347(12) 1 d . U P B 2
F24A F 0.7836(10) 0.2242(4) 0.4408(13) 0.092(4) Uani 0.347(12) 1 d . U P B 2
F23A F 0.7945(18) 0.1929(6) 0.2957(12) 0.138(9) Uani 0.347(12) 1 d . U P B 2
C44A C 0.7413(18) 0.1950(9) 0.3883(17) 0.064(3) Uani 0.42(3) 1 d . U P B 2
B1 B 0.6980(3) 0.13031(10) 0.7486(3) 0.0238(6) Uani 1 1 d . U . . .


_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 P1 2.3078(9) . ?
Rh1 N1 1.763(3) . ?
Rh1 N2 2.185(3) . ?
Rh1 C1 2.035(4) . ?
P1 C7 1.833(4) . ?
P1 C8 1.867(3) . ?
P1 C12 1.874(3) . ?
O1 N1 1.149(5) . ?
N2 C16 1.504(5) . ?
N2 C17 1.502(4) . ?
N2 C19 1.490(5) . ?
C1 C2 1.412(5) . ?
C1 C6 1.387(5) . ?
C2 C3 1.408(6) . ?
C2 C16 1.479(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(5) . ?
C6 C7 1.496(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.543(5) . ?
C8 C10 1.537(5) . ?
C8 C11 1.525(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.528(6) . ?
C12 C14 1.534(5) . ?
C12 C15 1.537(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.514(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.531(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F6 C35 1.296(9) . ?
F4 C35 1.319(18) . ?
F2 C36 1.326(4) . ?
F1 C36 1.345(4) . ?
F3 C36 1.335(4) . ?
F5 C35 1.406(7) . ?
C21 C22 1.397(4) . ?
C21 C26 1.388(4) . ?
C21 B1 1.639(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(5) . ?
C23 C24 1.373(6) . ?
C23 C27 1.498(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(5) . ?
C25 C26 1.390(4) . ?
C25 C28 1.450(7) . ?
C25 C28A 1.72(2) . ?
C26 H26 0.9500 . ?
C29 C30 1.399(4) . ?
C29 C34 1.396(4) . ?
C29 B1 1.639(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(4) . ?
C31 C32 1.383(4) . ?
C31 C35 1.498(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(4) . ?
C33 C36 1.494(4) . ?
C33 C34 1.392(4) . ?
C35 F6A 1.392(8) . ?
C35 F5A 1.257(11) . ?
C35 F4A 1.313(19) . ?
C37 C42 1.400(10) . ?
C37 C38 1.419(14) . ?
C37 B1 1.705(14) . ?
C42 H42 0.9500 . ?
C42 C41 1.375(14) . ?
C41 C40 1.402(11) . ?
C41 C43A 1.496(16) . ?
C40 H40 0.9500 . ?
C40 C39 1.377(10) . ?
C39 C38 1.389(11) . ?
C39 C44 1.496(11) . ?
C38 H38 0.9500 . ?
C34 H34 0.9500 . ?
C45 C46 1.404(9) . ?
C45 C50 1.390(8) . ?
C45 B1 1.673(8) . ?
C43A F21A 1.336(11) . ?
C43A F20A 1.347(10) . ?
C43A F19A 1.323(10) . ?
C28 F9A 1.253(17) . ?
C28 F8A 1.317(6) . ?
C28 F7A 1.381(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(8) . ?
C50 H50 0.9500 . ?
C50 C49 1.396(11) . ?
C47 C48 1.382(8) . ?
C47 C52 1.491(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(11) . ?
C49 C51 1.493(9) . ?
C45A C46A 1.393(12) . ?
C45A C50A 1.388(13) . ?
C45A B1 1.629(11) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.396(14) . ?
C47A C48A 1.381(15) . ?
C47A C52A 1.481(13) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.376(14) . ?
C49A C50A 1.401(11) . ?
C49A C51A 1.52(2) . ?
C50A H50A 0.9500 . ?
F16 C52 1.344(8) . ?
F18 C52 1.325(8) . ?
F17 C52 1.342(8) . ?
C52A F16A 1.307(13) . ?
C52A F17A 1.347(11) . ?
C52A F18A 1.337(12) . ?
F14 C51 1.309(12) . ?
F15 C51 1.313(8) . ?
F13 C51 1.321(9) . ?
C51A F13A 1.368(14) . ?
C51A F15A 1.288(14) . ?
C51A F14A 1.312(17) . ?
C28A F8 1.24(2) . ?
C28A F9 1.42(3) . ?
C28A F7 1.19(3) . ?
C37A C42A 1.370(15) . ?
C37A C38A 1.38(2) . ?
C37A B1 1.545(17) . ?
C42A H42A 0.9500 . ?
C42A C41A 1.42(2) . ?
C41A C40A 1.373(18) . ?
C41A C43 1.45(3) . ?
C40A H40A 0.9500 . ?
C40A C39A 1.356(16) . ?
C39A C38A 1.378(14) . ?
C39A C44A 1.56(3) . ?
C38A H38A 0.9500 . ?
C43 F21 1.378(17) . ?
C43 F19 1.370(17) . ?
C43 F20 1.340(14) . ?
F10 C27 1.381(11) . ?
F12 C27 1.267(12) . ?
F11 C27 1.340(12) . ?
C27 F11A 1.353(15) . ?
C27 F10A 1.21(2) . ?
C27 F12A 1.52(3) . ?
F22 C44 1.302(9) . ?
F24 C44 1.378(15) . ?
F23 C44 1.327(15) . ?
F22A C44A 1.25(2) . ?
F24A C44A 1.35(4) . ?
F23A C44A 1.34(2) . ?

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 Rh1 P1 98.41(12) . . ?
N1 Rh1 N2 101.85(15) . . ?
N1 Rh1 C1 167.39(15) . . ?
N2 Rh1 P1 159.34(10) . . ?
C1 Rh1 P1 78.63(10) . . ?
C1 Rh1 N2 80.71(14) . . ?
C7 P1 Rh1 104.89(12) . . ?
C7 P1 C8 103.89(17) . . ?
C7 P1 C12 106.35(18) . . ?
C8 P1 Rh1 114.13(12) . . ?
C8 P1 C12 115.09(16) . . ?
C12 P1 Rh1 111.33(13) . . ?
O1 N1 Rh1 165.9(4) . . ?
C16 N2 Rh1 106.0(2) . . ?
C17 N2 Rh1 109.2(2) . . ?
C17 N2 C16 107.7(3) . . ?
C19 N2 Rh1 111.5(3) . . ?
C19 N2 C16 110.6(3) . . ?
C19 N2 C17 111.5(3) . . ?
C2 C1 Rh1 114.5(3) . . ?
C6 C1 Rh1 126.3(2) . . ?
C6 C1 C2 119.1(3) . . ?
C1 C2 C16 116.7(3) . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 C16 124.5(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.3(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(4) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 121.1(3) . . ?
C1 C6 C7 117.4(3) . . ?
C5 C6 C7 121.4(4) . . ?
P1 C7 H7A 110.2 . . ?
P1 C7 H7B 110.2 . . ?
C6 C7 P1 107.3(3) . . ?
C6 C7 H7A 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C9 C8 P1 105.4(2) . . ?
C10 C8 P1 111.3(3) . . ?
C10 C8 C9 108.5(3) . . ?
C11 C8 P1 113.4(3) . . ?
C11 C8 C9 108.3(3) . . ?
C11 C8 C10 109.7(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 111.9(3) . . ?
C13 C12 C14 109.1(4) . . ?
C13 C12 C15 110.7(4) . . ?
C14 C12 P1 107.5(2) . . ?
C14 C12 C15 107.9(3) . . ?
C15 C12 P1 109.5(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
C2 C16 N2 110.6(3) . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N2 C17 H17A 108.6 . . ?
N2 C17 H17B 108.6 . . ?
N2 C17 C18 114.9(4) . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 108.6 . . ?
N2 C19 H19B 108.6 . . ?
N2 C19 C20 114.6(4) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 B1 122.3(3) . . ?
C26 C21 C22 115.9(3) . . ?
C26 C21 B1 121.7(3) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 121.9(3) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C27 118.9(4) . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 C27 119.9(4) . . ?
C23 C24 H24 121.1 . . ?
C23 C24 C25 117.8(3) . . ?
C25 C24 H24 121.1 . . ?
C24 C25 C26 121.0(3) . . ?
C24 C25 C28 116.3(3) . . ?
C24 C25 C28A 130.4(8) . . ?
C26 C25 C28 122.5(3) . . ?
C26 C25 C28A 108.1(8) . . ?
C21 C26 C25 122.2(3) . . ?
C21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C30 C29 B1 121.5(3) . . ?
C34 C29 C30 115.6(3) . . ?
C34 C29 B1 122.6(3) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.1(3) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C35 118.4(3) . . ?
C32 C31 C30 121.3(3) . . ?
C32 C31 C35 120.3(3) . . ?
C31 C32 H32 121.2 . . ?
C31 C32 C33 117.6(3) . . ?
C33 C32 H32 121.2 . . ?
C32 C33 C36 120.2(3) . . ?
C32 C33 C34 121.0(3) . . ?
C34 C33 C36 118.8(3) . . ?
F2 C36 F1 106.1(3) . . ?
F2 C36 F3 107.6(3) . . ?
F2 C36 C33 113.2(3) . . ?
F1 C36 C33 111.3(3) . . ?
F3 C36 F1 105.8(3) . . ?
F3 C36 C33 112.3(3) . . ?
F6 C35 F4 111.3(12) . . ?
F6 C35 F5 100.5(5) . . ?
F6 C35 C31 116.6(5) . . ?
F4 C35 F5 103.9(9) . . ?
F4 C35 C31 112.4(12) . . ?
F5 C35 C31 110.7(4) . . ?
F6A C35 C31 107.9(5) . . ?
F5A C35 C31 113.4(6) . . ?
F5A C35 F6A 103.5(6) . . ?
F5A C35 F4A 112.9(11) . . ?
F4A C35 C31 114.9(12) . . ?
F4A C35 F6A 103.0(11) . . ?
C42 C37 C38 115.0(9) . . ?
C42 C37 B1 124.3(9) . . ?
C38 C37 B1 120.6(8) . . ?
C37 C42 H42 119.0 . . ?
C41 C42 C37 122.1(9) . . ?
C41 C42 H42 119.0 . . ?
C42 C41 C40 121.8(8) . . ?
C42 C41 C43A 118.8(8) . . ?
C40 C41 C43A 119.3(9) . . ?
C41 C40 H40 121.2 . . ?
C39 C40 C41 117.6(8) . . ?
C39 C40 H40 121.2 . . ?
C40 C39 C38 120.5(7) . . ?
C40 C39 C44 121.6(11) . . ?
C38 C39 C44 118.0(11) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.9(7) . . ?
C39 C38 H38 118.6 . . ?
C29 C34 H34 118.8 . . ?
C33 C34 C29 122.4(3) . . ?
C33 C34 H34 118.8 . . ?
C46 C45 B1 122.2(5) . . ?
C50 C45 C46 115.5(6) . . ?
C50 C45 B1 122.1(6) . . ?
F21A C43A C41 113.0(7) . . ?
F21A C43A F20A 106.2(9) . . ?
F20A C43A C41 111.3(8) . . ?
F19A C43A C41 112.8(8) . . ?
F19A C43A F21A 107.0(9) . . ?
F19A C43A F20A 106.1(8) . . ?
F9A C28 C25 124.0(17) . . ?
F9A C28 F8A 113.4(12) . . ?
F9A C28 F7A 85(2) . . ?
F8A C28 C25 114.0(5) . . ?
F8A C28 F7A 101.7(5) . . ?
F7A C28 C25 112.0(5) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 C45 122.7(6) . . ?
C47 C46 H46 118.6 . . ?
C45 C50 H50 118.9 . . ?
C45 C50 C49 122.3(7) . . ?
C49 C50 H50 118.9 . . ?
C46 C47 C52 119.1(6) . . ?
C48 C47 C46 120.1(6) . . ?
C48 C47 C52 120.7(5) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.7(6) . . ?
C49 C48 H48 120.6 . . ?
C50 C49 C51 119.0(7) . . ?
C48 C49 C50 120.6(6) . . ?
C48 C49 C51 120.3(7) . . ?
C46A C45A B1 113.4(8) . . ?
C50A C45A C46A 116.1(9) . . ?
C50A C45A B1 130.4(8) . . ?
C45A C46A H46A 118.3 . . ?
C45A C46A C47A 123.3(9) . . ?
C47A C46A H46A 118.3 . . ?
C46A C47A C52A 121.0(10) . . ?
C48A C47A C46A 118.6(9) . . ?
C48A C47A C52A 120.4(10) . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A C47A 120.0(9) . . ?
C49A C48A H48A 120.0 . . ?
C48A C49A C50A 120.2(9) . . ?
C48A C49A C51A 123.3(8) . . ?
C50A C49A C51A 116.5(9) . . ?
C45A C50A C49A 121.7(9) . . ?
C45A C50A H50A 119.1 . . ?
C49A C50A H50A 119.1 . . ?
F16 C52 C47 112.6(6) . . ?
F18 C52 C47 113.8(6) . . ?
F18 C52 F16 106.7(6) . . ?
F18 C52 F17 107.4(6) . . ?
F17 C52 C47 111.4(6) . . ?
F17 C52 F16 104.3(6) . . ?
F16A C52A C47A 114.8(9) . . ?
F16A C52A F17A 106.9(9) . . ?
F16A C52A F18A 107.9(8) . . ?
F17A C52A C47A 111.5(7) . . ?
F18A C52A C47A 112.2(9) . . ?
F18A C52A F17A 102.7(7) . . ?
F14 C51 C49 112.1(7) . . ?
F14 C51 F15 106.9(7) . . ?
F14 C51 F13 104.6(7) . . ?
F15 C51 C49 112.4(6) . . ?
F15 C51 F13 107.0(6) . . ?
F13 C51 C49 113.3(7) . . ?
F13A C51A C49A 108.4(10) . . ?
F15A C51A C49A 112.7(11) . . ?
F15A C51A F13A 107.8(11) . . ?
F15A C51A F14A 109.4(11) . . ?
F14A C51A C49A 112.6(11) . . ?
F14A C51A F13A 105.7(11) . . ?
F8 C28A C25 114.7(14) . . ?
F8 C28A F9 90.6(19) . . ?
F9 C28A C25 94.6(15) . . ?
F7 C28A C25 107.0(17) . . ?
F7 C28A F8 121(3) . . ?
F7 C28A F9 125(2) . . ?
C42A C37A C38A 116.7(13) . . ?
C42A C37A B1 119.6(14) . . ?
C38A C37A B1 123.5(12) . . ?
C37A C42A H42A 118.2 . . ?
C37A C42A C41A 123.5(14) . . ?
C41A C42A H42A 118.2 . . ?
C42A C41A C43 119.8(14) . . ?
C40A C41A C42A 117.3(12) . . ?
C40A C41A C43 122.9(15) . . ?
C41A C40A H40A 120.2 . . ?
C39A C40A C41A 119.5(11) . . ?
C39A C40A H40A 120.2 . . ?
C40A C39A C38A 122.5(11) . . ?
C40A C39A C44A 120.0(15) . . ?
C38A C39A C44A 117.4(16) . . ?
C37A C38A H38A 119.8 . . ?
C39A C38A C37A 120.4(11) . . ?
C39A C38A H38A 119.8 . . ?
F21 C43 C41A 113.3(13) . . ?
F19 C43 C41A 112.9(12) . . ?
F19 C43 F21 104.0(12) . . ?
F20 C43 C41A 116.0(13) . . ?
F20 C43 F21 104.8(12) . . ?
F20 C43 F19 104.7(13) . . ?
C23 C27 F12A 102.1(13) . . ?
F10 C27 C23 109.1(6) . . ?
F12 C27 C23 117.8(8) . . ?
F12 C27 F10 101.2(8) . . ?
F12 C27 F11 110.7(9) . . ?
F11 C27 C23 114.6(7) . . ?
F11 C27 F10 101.2(7) . . ?
F11A C27 C23 107.7(8) . . ?
F11A C27 F12A 100.6(13) . . ?
F10A C27 C23 122.4(13) . . ?
F10A C27 F11A 101(3) . . ?
F10A C27 F12A 120(3) . . ?
F22 C44 C39 113.7(7) . . ?
F22 C44 F24 108.1(11) . . ?
F22 C44 F23 105.8(8) . . ?
F24 C44 C39 111.4(9) . . ?
F23 C44 C39 111.4(12) . . ?
F23 C44 F24 105.9(6) . . ?
F22A C44A C39A 113.2(19) . . ?
F22A C44A F24A 96(2) . . ?
F22A C44A F23A 115.6(17) . . ?
F24A C44A C39A 113.0(16) . . ?
F23A C44A C39A 112.7(19) . . ?
F23A C44A F24A 105(2) . . ?
C21 B1 C37 104.7(7) . . ?
C21 B1 C45 105.0(3) . . ?
C29 B1 C21 111.8(3) . . ?
C29 B1 C37 110.0(6) . . ?
C29 B1 C45 100.7(3) . . ?
C45 B1 C37 124.5(6) . . ?
C45A B1 C21 117.1(5) . . ?
C45A B1 C29 105.3(5) . . ?
C37A B1 C21 107.2(11) . . ?
C37A B1 C29 116.0(9) . . ?
C37A B1 C45A 99.2(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4505
_database_code_depnum_ccdc_archive 'CCDC 1990077'
loop_
_audit_author_name
_audit_author_address
'Carina Gaviglio'
;Conicet
Argentina
;
_audit_update_record             
;
2020-03-12 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H35 Cl N P Rh'
_chemical_formula_sum            'C20 H35 Cl N P Rh'
_chemical_formula_weight         458.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H36 Rh1 P1 N1 Cl1'
_chemical_oxdiff_usercomment     'Ceci Rh77'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2786(5)
_cell_length_b                   13.4049(5)
_cell_length_c                   13.7401(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.066(4)
_cell_angle_gamma                90
_cell_volume                     2183.80(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4553
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.0650
_cell_measurement_theta_min      4.1780
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.591
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24195
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.438
_diffrn_reflns_theta_min         3.758
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00   89.00   1.0000   16.0700
omega____ theta____ kappa____ phi______ frames
    -       16.8282   19.0000   30.0000 110

#__ type_ start__ end____ width___ exp.time_
  2 omega  -54.00   39.00   1.0000   16.0700
omega____ theta____ kappa____ phi______ frames
    -       16.8282  -37.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   91.00   1.0000   16.0700
omega____ theta____ kappa____ phi______ frames
    -       16.8282  178.0000  -60.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   23.00   1.0000   16.0700
omega____ theta____ kappa____ phi______ frames
    -      -17.1016  -99.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   23.00   1.0000   16.0700
omega____ theta____ kappa____ phi______ frames
    -      -17.1016  -99.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega   -2.00   85.00   1.0000   16.0700
omega____ theta____ kappa____ phi______ frames
    -       16.8282   57.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
  7 omega   -2.00   23.00   1.0000   16.0700
omega____ theta____ kappa____ phi______ frames
    -       16.8282   57.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega  -52.00   35.00   1.0000   16.0700
omega____ theta____ kappa____ phi______ frames
    -       16.8282  -57.0000  -30.0000 87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0174083000
_diffrn_orient_matrix_UB_12      -0.0009308000
_diffrn_orient_matrix_UB_13      -0.0453387000
_diffrn_orient_matrix_UB_21      0.0204826000
_diffrn_orient_matrix_UB_22      0.0495215000
_diffrn_orient_matrix_UB_23      0.0092597000
_diffrn_orient_matrix_UB_31      0.0534129000
_diffrn_orient_matrix_UB_32      -0.0186709000
_diffrn_orient_matrix_UB_33      0.0267786000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3532
_reflns_number_total             5406
_reflns_odcompleteness_completeness 99.53
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.123
_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     225
_refine_ls_number_reflns         5406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0548
_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)+(0.0498P)²+2.2058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1475
_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 Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B), C19(H19A,H19B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C10(H10A,H10B,H10C), C9(H9A,H9B,
 H9C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C15(H15A,H15B,H15C), C18(H18A,
 H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.61882(3) 0.73408(3) 0.43907(3) 0.03520(15) Uani 1 1 d . . . . .
P1 P 0.80179(9) 0.70516(9) 0.45191(8) 0.0331(3) Uani 1 1 d . . . . .
Cl1 Cl 0.57934(12) 0.86836(12) 0.31466(12) 0.0666(4) Uani 1 1 d . . . . .
N1 N 0.4470(3) 0.7373(3) 0.4579(4) 0.0468(10) Uani 1 1 d . . . . .
C1 C 0.6441(4) 0.6445(3) 0.5567(3) 0.0385(10) Uani 1 1 d . . . . .
C6 C 0.7504(4) 0.6096(3) 0.6100(3) 0.0405(11) Uani 1 1 d . . . . .
C7 C 0.8505(4) 0.6411(4) 0.5735(4) 0.0506(13) Uani 1 1 d . . . . .
H7A H 0.894670 0.582968 0.566005 0.061 Uiso 1 1 calc R . . . .
H7B H 0.898009 0.685416 0.622350 0.061 Uiso 1 1 calc R . . . .
C12 C 0.8952(4) 0.8188(4) 0.4687(4) 0.0485(12) Uani 1 1 d . . . . .
C2 C 0.5493(4) 0.6196(4) 0.5904(4) 0.0458(12) Uani 1 1 d . . . . .
C16 C 0.4369(4) 0.6523(4) 0.5237(4) 0.0524(13) Uani 1 1 d . . . . .
H16A H 0.402119 0.596545 0.482113 0.063 Uiso 1 1 calc R . . . .
H16B H 0.387786 0.671189 0.565740 0.063 Uiso 1 1 calc R . . . .
C8 C 0.8311(4) 0.6168(4) 0.3560(4) 0.0475(12) Uani 1 1 d . . . . .
C19 C 0.4274(5) 0.8361(5) 0.5014(5) 0.0658(16) Uani 1 1 d . . . . .
H19A H 0.357150 0.833333 0.521067 0.079 Uiso 1 1 calc R . . . .
H19B H 0.419627 0.886865 0.449719 0.079 Uiso 1 1 calc R . . . .
C5 C 0.7610(5) 0.5532(4) 0.6964(4) 0.0525(13) Uani 1 1 d . . . . .
H5 H 0.831515 0.530051 0.731949 0.063 Uiso 1 1 calc R . . . .
C17 C 0.3623(5) 0.7284(5) 0.3570(5) 0.0627(16) Uani 1 1 d . . . . .
H17A H 0.379087 0.668269 0.324355 0.075 Uiso 1 1 calc R . . . .
H17B H 0.372556 0.784499 0.315718 0.075 Uiso 1 1 calc R . . . .
C14 C 0.8869(5) 0.8675(5) 0.3654(5) 0.0740(18) Uani 1 1 d . . . . .
H14A H 0.928317 0.828265 0.328742 0.111 Uiso 1 1 calc GR . . . .
H14B H 0.918021 0.933589 0.375136 0.111 Uiso 1 1 calc GR . . . .
H14C H 0.809247 0.871027 0.327917 0.111 Uiso 1 1 calc GR . . . .
C13 C 1.0203(5) 0.7979(5) 0.5202(5) 0.0678(17) Uani 1 1 d . . . . .
H13A H 1.026305 0.764593 0.583207 0.102 Uiso 1 1 calc GR . . . .
H13B H 1.060937 0.859801 0.532119 0.102 Uiso 1 1 calc GR . . . .
H13C H 1.051522 0.756346 0.477353 0.102 Uiso 1 1 calc GR . . . .
C3 C 0.5623(5) 0.5646(4) 0.6776(4) 0.0602(15) Uani 1 1 d . . . . .
H3 H 0.499715 0.550075 0.701266 0.072 Uiso 1 1 calc R . . . .
C10 C 0.9566(4) 0.6023(4) 0.3624(4) 0.0587(15) Uani 1 1 d . . . . .
H10A H 0.988015 0.664151 0.347252 0.088 Uiso 1 1 calc GR . . . .
H10B H 0.964981 0.552387 0.314822 0.088 Uiso 1 1 calc GR . . . .
H10C H 0.995331 0.581340 0.429267 0.088 Uiso 1 1 calc GR . . . .
C4 C 0.6670(6) 0.5313(4) 0.7296(4) 0.0664(17) Uani 1 1 d . . . . .
H4 H 0.674511 0.493661 0.787852 0.080 Uiso 1 1 calc R . . . .
C9 C 0.7836(5) 0.5121(4) 0.3768(5) 0.0707(17) Uani 1 1 d . . . . .
H9A H 0.819884 0.491346 0.444322 0.106 Uiso 1 1 calc GR . . . .
H9B H 0.798255 0.464062 0.329933 0.106 Uiso 1 1 calc GR . . . .
H9C H 0.703802 0.517056 0.368833 0.106 Uiso 1 1 calc GR . . . .
C11 C 0.7694(5) 0.6486(5) 0.2508(4) 0.0754(19) Uani 1 1 d . . . . .
H11A H 0.689947 0.651846 0.245542 0.113 Uiso 1 1 calc GR . . . .
H11B H 0.783106 0.601171 0.203062 0.113 Uiso 1 1 calc GR . . . .
H11C H 0.795790 0.713161 0.237000 0.113 Uiso 1 1 calc GR . . . .
C20 C 0.5208(6) 0.8657(5) 0.5912(5) 0.087(2) Uani 1 1 d . . . . .
H20A H 0.590386 0.869990 0.571944 0.130 Uiso 1 1 calc GR . . . .
H20B H 0.527754 0.816631 0.643342 0.130 Uiso 1 1 calc GR . . . .
H20C H 0.503730 0.929369 0.615613 0.130 Uiso 1 1 calc GR . . . .
C15 C 0.8472(6) 0.8893(5) 0.5323(6) 0.090(2) Uani 1 1 d . . . . .
H15A H 0.770688 0.905267 0.497813 0.135 Uiso 1 1 calc GR . . . .
H15B H 0.891343 0.949286 0.544096 0.135 Uiso 1 1 calc GR . . . .
H15C H 0.848931 0.858128 0.595636 0.135 Uiso 1 1 calc GR . . . .
C18 C 0.2389(5) 0.7249(6) 0.3583(6) 0.089(2) Uani 1 1 d . . . . .
H18A H 0.192391 0.720067 0.290465 0.134 Uiso 1 1 calc GR . . . .
H18B H 0.220107 0.784509 0.389059 0.134 Uiso 1 1 calc GR . . . .
H18C H 0.226182 0.667830 0.396141 0.134 Uiso 1 1 calc GR . . . .


_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 P1 2.2412(12) . ?
Rh1 Cl1 2.4427(13) . ?
Rh1 N1 2.192(4) . ?
Rh1 C1 1.972(4) . ?
P1 C7 1.835(5) . ?
P1 C12 1.885(5) . ?
P1 C8 1.876(5) . ?
N1 C16 1.480(7) . ?
N1 C19 1.497(7) . ?
N1 C17 1.506(7) . ?
C1 C6 1.401(6) . ?
C1 C2 1.399(6) . ?
C6 C7 1.503(7) . ?
C6 C5 1.385(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 C14 1.541(8) . ?
C12 C13 1.540(7) . ?
C12 C15 1.508(8) . ?
C2 C16 1.510(7) . ?
C2 C3 1.380(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C8 C10 1.532(7) . ?
C8 C9 1.574(8) . ?
C8 C11 1.508(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.503(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.379(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.521(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.373(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C4 H4 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
P1 Rh1 Cl1 101.25(5) . . ?
N1 Rh1 P1 165.98(12) . . ?
N1 Rh1 Cl1 92.63(11) . . ?
C1 Rh1 P1 83.66(14) . . ?
C1 Rh1 Cl1 169.26(14) . . ?
C1 Rh1 N1 82.33(18) . . ?
C7 P1 Rh1 103.61(17) . . ?
C7 P1 C12 102.9(2) . . ?
C7 P1 C8 105.5(2) . . ?
C12 P1 Rh1 115.83(17) . . ?
C8 P1 Rh1 115.20(15) . . ?
C8 P1 C12 112.0(2) . . ?
C16 N1 Rh1 107.0(3) . . ?
C16 N1 C19 112.9(5) . . ?
C16 N1 C17 110.7(4) . . ?
C19 N1 Rh1 108.9(3) . . ?
C19 N1 C17 107.1(4) . . ?
C17 N1 Rh1 110.2(3) . . ?
C6 C1 Rh1 123.9(4) . . ?
C2 C1 Rh1 116.7(3) . . ?
C2 C1 C6 119.3(4) . . ?
C1 C6 C7 117.6(4) . . ?
C5 C6 C1 119.8(5) . . ?
C5 C6 C7 122.4(4) . . ?
P1 C7 H7A 109.8 . . ?
P1 C7 H7B 109.8 . . ?
C6 C7 P1 109.5(3) . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C14 C12 P1 109.7(4) . . ?
C13 C12 P1 114.3(4) . . ?
C13 C12 C14 108.7(5) . . ?
C15 C12 P1 105.0(4) . . ?
C15 C12 C14 109.1(5) . . ?
C15 C12 C13 109.9(5) . . ?
C1 C2 C16 116.0(4) . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 C16 124.2(5) . . ?
N1 C16 C2 112.7(4) . . ?
N1 C16 H16A 109.1 . . ?
N1 C16 H16B 109.1 . . ?
C2 C16 H16A 109.1 . . ?
C2 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C10 C8 P1 114.4(3) . . ?
C10 C8 C9 106.9(4) . . ?
C9 C8 P1 106.7(4) . . ?
C11 C8 P1 110.7(4) . . ?
C11 C8 C10 109.8(5) . . ?
C11 C8 C9 108.0(5) . . ?
N1 C19 H19A 108.9 . . ?
N1 C19 H19B 108.9 . . ?
N1 C19 C20 113.2(5) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
N1 C17 H17A 108.2 . . ?
N1 C17 H17B 108.2 . . ?
N1 C17 C18 116.3(6) . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4 119.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cmg276_0m
_database_code_depnum_ccdc_archive 'CCDC 2000394'
loop_
_audit_author_name
_audit_author_address
'Carina Gaviglio'
;UBA, Conicet, CNEA, CAC, GIyANN
Argentina
;
_audit_update_record             
;
2020-05-01 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H35 F3 N2 O4 P Rh S'
_chemical_formula_sum            'C21 H35 F3 N2 O4 P Rh S'
_chemical_formula_weight         602.45
_chemical_melting_point          ?
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9238(5)
_cell_length_b                   12.2412(5)
_cell_length_c                   19.4780(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.9660(10)
_cell_angle_gamma                90
_cell_volume                     2565.30(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9117
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0986 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.8342.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70067
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.411
_diffrn_reflns_theta_min         1.973
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4372
_reflns_number_total             5264
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.386
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.072
_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     345
_refine_ls_number_reflns         5264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+2.7895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0567
_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. Others
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
 Fixed Sof: C18(0.6) H18A(0.6) H18B(0.6) C18A(0.4) H18C(0.4) H18D(0.4)
 C21A(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C21(0.5) H21D(0.5) H21E(0.5) H21F(0.5)
 C20A(0.45) H20A(0.45) H20B(0.45) C20(0.55) H20C(0.55) H20D(0.55)
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C8(H8A,H8B), C18(H18A,H18B), C18A(H18C,H18D), C20A(H20A,H20B),
  C20(H20C,H20D)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C14(H14A,H14B,H14C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C),
 C19A(H19D,H19E,H19F), C21A(H21A,H21B,H21C), C21(H21D,H21E,H21F)
;
_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 0.47408(2) 0.29791(2) 0.34374(2) 0.01594(6) Uani 1 1 d . . . . .
P1 P 0.67138(5) 0.34475(5) 0.40158(3) 0.01585(12) Uani 1 1 d . . . . .
S1 S 0.46480(5) 0.40578(5) 0.17357(3) 0.02397(13) Uani 1 1 d . . . . .
O2 O 0.49649(15) 0.33178(15) 0.23210(8) 0.0292(4) Uani 1 1 d . . . . .
F2 F 0.53500(17) 0.40379(15) 0.05267(7) 0.0507(5) Uani 1 1 d . . . . .
F1 F 0.5175(2) 0.24427(15) 0.09660(9) 0.0622(6) Uani 1 1 d . . . . .
F3 F 0.67353(16) 0.34696(18) 0.13652(9) 0.0600(5) Uani 1 1 d . . . . .
O1 O 0.32826(18) 0.45069(16) 0.39314(10) 0.0425(5) Uani 1 1 d . . . . .
O3 O 0.33930(16) 0.39828(17) 0.13856(10) 0.0429(5) Uani 1 1 d . . . . .
N1 N 0.38262(18) 0.42688(17) 0.34913(10) 0.0258(4) Uani 1 1 d . . . . .
O4 O 0.51396(19) 0.51343(16) 0.18529(11) 0.0456(5) Uani 1 1 d . . . . .
C2 C 0.4630(2) 0.23382(18) 0.43593(11) 0.0185(5) Uani 1 1 d . . . . .
N2 N 0.31431(18) 0.1916(2) 0.31170(11) 0.0348(6) Uani 1 1 d . . . . .
C3 C 0.3535(2) 0.17576(19) 0.43863(12) 0.0246(5) Uani 1 1 d . . . . .
C17 C 0.2542(2) 0.1838(2) 0.37551(12) 0.0315(6) Uani 1 1 d . . . . .
H17A H 0.202366 0.249248 0.378921 0.038 Uiso 1 1 calc R . . . .
H17B H 0.199995 0.118559 0.372260 0.038 Uiso 1 1 calc R . . . .
C7 C 0.5565(2) 0.23656(18) 0.49449(12) 0.0207(5) Uani 1 1 d . . . . .
C8 C 0.6672(2) 0.3088(2) 0.49289(11) 0.0232(5) Uani 1 1 d . . . . .
H8A H 0.744451 0.270058 0.513389 0.028 Uiso 1 1 calc R . . . .
H8B H 0.660615 0.375846 0.520456 0.028 Uiso 1 1 calc R . . . .
C13 C 0.7268(2) 0.48982(19) 0.40460(12) 0.0247(5) Uani 1 1 d . . . . .
C12 C 0.9195(2) 0.2629(2) 0.41096(13) 0.0325(6) Uani 1 1 d . . . . .
H12A H 0.952132 0.330738 0.394389 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.970482 0.201196 0.400618 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.921847 0.267537 0.461400 0.049 Uiso 1 1 calc GR . . . .
C9 C 0.7852(2) 0.2462(2) 0.37419(12) 0.0229(5) Uani 1 1 d . . . . .
C6 C 0.5428(2) 0.1763(2) 0.55336(13) 0.0290(6) Uani 1 1 d . . . . .
H6 H 0.607879 0.175399 0.592635 0.035 Uiso 1 1 calc R . . . .
C10 C 0.7808(2) 0.2504(3) 0.29541(13) 0.0362(6) Uani 1 1 d . . . . .
H10A H 0.695486 0.237354 0.271516 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.835694 0.194021 0.281824 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.808418 0.322437 0.282370 0.054 Uiso 1 1 calc GR . . . .
C15 C 0.7628(3) 0.5222(2) 0.33507(14) 0.0434(7) Uani 1 1 d . . . . .
H15A H 0.838008 0.482600 0.328724 0.065 Uiso 1 1 calc GR . . . .
H15B H 0.778757 0.601022 0.334825 0.065 Uiso 1 1 calc GR . . . .
H15C H 0.694844 0.503942 0.297020 0.065 Uiso 1 1 calc GR . . . .
C16 C 0.8376(2) 0.5089(2) 0.46368(13) 0.0314(6) Uani 1 1 d . . . . .
H16A H 0.815470 0.485488 0.508069 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.858893 0.586703 0.466144 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.909225 0.466523 0.454508 0.047 Uiso 1 1 calc GR . . . .
C5 C 0.4353(3) 0.1180(2) 0.55497(14) 0.0350(6) Uani 1 1 d . . . . .
H5 H 0.426606 0.077510 0.595455 0.042 Uiso 1 1 calc R . . . .
C4 C 0.3399(2) 0.1181(2) 0.49785(14) 0.0324(6) Uani 1 1 d . . . . .
H4 H 0.265560 0.078644 0.499420 0.039 Uiso 1 1 calc R . . . .
C14 C 0.6195(3) 0.5618(2) 0.41871(18) 0.0450(8) Uani 1 1 d . . . . .
H14A H 0.552816 0.560836 0.377996 0.067 Uiso 1 1 calc GR . . . .
H14B H 0.649186 0.636877 0.427761 0.067 Uiso 1 1 calc GR . . . .
H14C H 0.587881 0.533897 0.459429 0.067 Uiso 1 1 calc GR . . . .
C1 C 0.5528(3) 0.3472(2) 0.11172(13) 0.0365(6) Uani 1 1 d . . . . .
C11 C 0.7428(3) 0.1315(2) 0.39323(17) 0.0405(7) Uani 1 1 d . . . . .
H11A H 0.752504 0.124874 0.444027 0.061 Uiso 1 1 calc GR . . . .
H11B H 0.793724 0.075950 0.375318 0.061 Uiso 1 1 calc GR . . . .
H11C H 0.655329 0.120823 0.372443 0.061 Uiso 1 1 calc GR . . . .
C18 C 0.2204(5) 0.2564(5) 0.2501(2) 0.0236(10) Uani 0.6 1 d . . P A 1
H18A H 0.203327 0.330104 0.267111 0.028 Uiso 0.6 1 calc R . P A 1
H18B H 0.262041 0.265463 0.209222 0.028 Uiso 0.6 1 calc R . P A 1
C19 C 0.0987(4) 0.1974(4) 0.2277(2) 0.0348(13) Uani 0.606(7) 1 d . . P A 1
H19A H 0.046973 0.238836 0.190504 0.052 Uiso 0.606(7) 1 calc GR . P A 1
H19B H 0.055405 0.190682 0.267565 0.052 Uiso 0.606(7) 1 calc GR . P A 1
H19C H 0.114857 0.124500 0.210549 0.052 Uiso 0.606(7) 1 calc GR . P A 1
C18A C 0.2286(6) 0.1905(7) 0.2534(3) 0.0231(14) Uani 0.4 1 d . . P A 2
H18C H 0.179472 0.122224 0.251037 0.028 Uiso 0.4 1 calc R . P A 2
H18D H 0.269727 0.193674 0.211947 0.028 Uiso 0.4 1 calc R . P A 2
C19A C 0.1444(7) 0.2877(6) 0.2541(3) 0.030(2) Uani 0.394(7) 1 d . . P A 2
H19D H 0.088768 0.293389 0.209035 0.045 Uiso 0.394(7) 1 calc GR . P A 2
H19E H 0.194686 0.354223 0.262510 0.045 Uiso 0.394(7) 1 calc GR . P A 2
H19F H 0.095090 0.278722 0.291216 0.045 Uiso 0.394(7) 1 calc GR . P A 2
C21A C 0.4133(7) 0.0894(6) 0.2288(4) 0.0309(17) Uani 0.5 1 d . . P A 1
H21A H 0.340550 0.122959 0.200039 0.046 Uiso 0.5 1 calc GR . P A 1
H21B H 0.432879 0.020486 0.207550 0.046 Uiso 0.5 1 calc GR . P A 1
H21C H 0.484440 0.139063 0.232198 0.046 Uiso 0.5 1 calc GR . P A 1
C21 C 0.4524(7) 0.0547(7) 0.2487(5) 0.0361(18) Uani 0.5 1 d . . P A 2
H21D H 0.420635 0.056167 0.198467 0.054 Uiso 0.5 1 calc GR . P A 2
H21E H 0.478271 -0.019810 0.262857 0.054 Uiso 0.5 1 calc GR . P A 2
H21F H 0.523709 0.104058 0.259491 0.054 Uiso 0.5 1 calc GR . P A 2
C20A C 0.3814(8) 0.0641(6) 0.3116(4) 0.0230(17) Uani 0.45 1 d . . P A 1
H20A H 0.322325 0.003235 0.313268 0.028 Uiso 0.45 1 calc R . P A 1
H20B H 0.456636 0.055006 0.347560 0.028 Uiso 0.45 1 calc R . P A 1
C20 C 0.3462(6) 0.0929(5) 0.2896(3) 0.0228(14) Uani 0.55 1 d . . P A 2
H20C H 0.268705 0.065157 0.261006 0.027 Uiso 0.55 1 calc R . P A 2
H20D H 0.359451 0.047492 0.332355 0.027 Uiso 0.55 1 calc R . 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
Rh1 P1 2.3245(6) . ?
Rh1 O2 2.2682(16) . ?
Rh1 N1 1.881(2) . ?
Rh1 C2 1.982(2) . ?
Rh1 N2 2.1796(19) . ?
P1 C8 1.840(2) . ?
P1 C13 1.874(2) . ?
P1 C9 1.875(2) . ?
S1 O2 1.4504(17) . ?
S1 O3 1.4245(18) . ?
S1 O4 1.426(2) . ?
S1 C1 1.814(3) . ?
F2 C1 1.328(3) . ?
F1 C1 1.336(3) . ?
F3 C1 1.324(3) . ?
O1 N1 1.161(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.394(3) . ?
N2 C17 1.506(3) . ?
N2 C18 1.641(5) . ?
N2 C18A 1.342(6) . ?
N2 C20A 1.725(8) . ?
N2 C20 1.349(7) . ?
C3 C17 1.495(3) . ?
C3 C4 1.382(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C7 C8 1.503(3) . ?
C7 C6 1.393(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C13 C15 1.527(4) . ?
C13 C16 1.537(3) . ?
C13 C14 1.529(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C9 1.531(3) . ?
C9 C10 1.528(3) . ?
C9 C11 1.543(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.379(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.387(4) . ?
C4 H4 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.508(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.505(10) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21A C20A 1.735(12) . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C21 C20 1.587(11) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?

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
O2 Rh1 P1 100.06(4) . . ?
N1 Rh1 P1 102.87(6) . . ?
N1 Rh1 O2 92.67(8) . . ?
N1 Rh1 C2 99.51(9) . . ?
N1 Rh1 N2 96.33(9) . . ?
C2 Rh1 P1 81.69(6) . . ?
C2 Rh1 O2 167.01(8) . . ?
C2 Rh1 N2 81.47(9) . . ?
N2 Rh1 P1 156.26(7) . . ?
N2 Rh1 O2 92.78(7) . . ?
C8 P1 Rh1 103.50(7) . . ?
C8 P1 C13 104.96(11) . . ?
C8 P1 C9 104.46(11) . . ?
C13 P1 Rh1 121.09(8) . . ?
C13 P1 C9 113.11(11) . . ?
C9 P1 Rh1 107.94(8) . . ?
O2 S1 C1 101.15(11) . . ?
O3 S1 O2 114.52(11) . . ?
O3 S1 O4 116.14(12) . . ?
O3 S1 C1 103.50(13) . . ?
O4 S1 O2 114.78(12) . . ?
O4 S1 C1 104.08(13) . . ?
S1 O2 Rh1 144.80(10) . . ?
O1 N1 Rh1 126.60(18) . . ?
C3 C2 Rh1 114.92(16) . . ?
C7 C2 Rh1 125.49(16) . . ?
C7 C2 C3 119.4(2) . . ?
C17 N2 Rh1 104.09(13) . . ?
C17 N2 C18 109.1(2) . . ?
C17 N2 C20A 100.9(3) . . ?
C18 N2 Rh1 106.8(2) . . ?
C18 N2 C20A 130.4(4) . . ?
C18A N2 Rh1 131.0(4) . . ?
C18A N2 C17 111.0(3) . . ?
C18A N2 C20 84.4(4) . . ?
C20A N2 Rh1 102.8(3) . . ?
C20 N2 Rh1 112.8(3) . . ?
C20 N2 C17 112.3(3) . . ?
C2 C3 C17 116.0(2) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 C17 123.6(2) . . ?
N2 C17 H17A 109.9 . . ?
N2 C17 H17B 109.9 . . ?
C3 C17 N2 108.99(19) . . ?
C3 C17 H17A 109.9 . . ?
C3 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C2 C7 C8 118.40(19) . . ?
C6 C7 C2 119.5(2) . . ?
C6 C7 C8 122.0(2) . . ?
P1 C8 H8A 110.0 . . ?
P1 C8 H8B 110.0 . . ?
C7 C8 P1 108.39(15) . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C15 C13 P1 110.49(17) . . ?
C15 C13 C16 109.5(2) . . ?
C15 C13 C14 109.4(2) . . ?
C16 C13 P1 112.06(17) . . ?
C14 C13 P1 107.37(16) . . ?
C14 C13 C16 107.9(2) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
C12 C9 P1 114.17(17) . . ?
C12 C9 C11 108.2(2) . . ?
C10 C9 P1 110.92(16) . . ?
C10 C9 C12 109.02(19) . . ?
C10 C9 C11 108.3(2) . . ?
C11 C9 P1 106.03(16) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F2 C1 S1 110.75(18) . . ?
F2 C1 F1 107.9(2) . . ?
F1 C1 S1 110.7(2) . . ?
F3 C1 S1 111.57(18) . . ?
F3 C1 F2 107.7(2) . . ?
F3 C1 F1 108.0(2) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C18 H18A 109.0 . . ?
N2 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 N2 112.9(4) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C18A H18C 109.9 . . ?
N2 C18A H18D 109.9 . . ?
N2 C18A C19A 108.8(5) . . ?
H18C C18A H18D 108.3 . . ?
C19A C18A H18C 109.9 . . ?
C19A C18A H18D 109.9 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C20 C21 H21D 109.5 . . ?
C20 C21 H21E 109.5 . . ?
C20 C21 H21F 109.5 . . ?
N2 C20A C21A 89.6(4) . . ?
N2 C20A H20A 113.7 . . ?
N2 C20A H20B 113.7 . . ?
C21A C20A H20A 113.7 . . ?
C21A C20A H20B 113.7 . . ?
H20A C20A H20B 111.0 . . ?
N2 C20 C21 132.5(6) . . ?
N2 C20 H20C 104.1 . . ?
N2 C20 H20D 104.1 . . ?
C21 C20 H20C 104.1 . . ?
C21 C20 H20D 104.1 . . ?
H20C C20 H20D 105.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4497
_database_code_depnum_ccdc_archive 'CCDC 1990078'
loop_
_audit_author_name
_audit_author_address
'Carina Gaviglio'
;Conicet
Argentina
;
_audit_update_record             
;
2020-03-12 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H35 Cl N2 O P Rh'
_chemical_formula_sum            'C20 H35 Cl N2 O P Rh'
_chemical_formula_weight         488.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H35 Rh1 P1 N2 Cl1 O1'
_chemical_oxdiff_usercomment     'Ceci Rh71'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.8734(5)
_cell_length_b                   15.0578(6)
_cell_length_c                   14.9966(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.744(5)
_cell_angle_gamma                90
_cell_volume                     2296.19(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6563
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.4750
_cell_measurement_theta_min      3.9850
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25710
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.625
_diffrn_reflns_theta_min         3.939
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -56.00   55.00   1.0000    6.8300
omega____ theta____ kappa____ phi______ frames
    -       16.8217  -19.0000  150.0000 111

#__ type_ start__ end____ width___ exp.time_
  2 omega   35.00   91.00   1.0000    6.8300
omega____ theta____ kappa____ phi______ frames
    -       16.8217  178.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   23.00   1.0000    6.8300
omega____ theta____ kappa____ phi______ frames
    -      -17.2514  -99.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
  4 omega  -36.00   51.00   1.0000    6.8300
omega____ theta____ kappa____ phi______ frames
    -      -17.2514   57.0000 -120.0000 87

#__ type_ start__ end____ width___ exp.time_
  5 omega  -54.00   39.00   1.0000    6.8300
omega____ theta____ kappa____ phi______ frames
    -       16.8217  -37.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
  6 omega   -2.00   51.00   1.0000    6.8300
omega____ theta____ kappa____ phi______ frames
    -       16.8217   57.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega  -86.00    1.00   1.0000    6.8300
omega____ theta____ kappa____ phi______ frames
    -      -17.2514  -57.0000  120.0000 87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0046526000
_diffrn_orient_matrix_UB_12      0.0375590000
_diffrn_orient_matrix_UB_13      0.0295590000
_diffrn_orient_matrix_UB_21      -0.0640023000
_diffrn_orient_matrix_UB_22      -0.0088579000
_diffrn_orient_matrix_UB_23      0.0002036000
_diffrn_orient_matrix_UB_31      0.0274307000
_diffrn_orient_matrix_UB_32      -0.0269809000
_diffrn_orient_matrix_UB_33      0.0410332000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4101
_reflns_number_total             5648
_reflns_odcompleteness_completeness 99.59
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.690
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         5648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+1.8990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1085
_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 Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C19(H19A,H19B), C17(H17A,H17B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C20(H20A,
 H20B,H20C)
;
_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
Rh1 Rh 0.29775(3) 0.53751(2) 0.71753(2) 0.03443(10) Uani 1 1 d . . . . .
Cl1 Cl 0.42441(10) 0.42602(6) 0.83142(6) 0.0474(2) Uani 1 1 d . . . . .
P1 P 0.46152(8) 0.63890(6) 0.74131(6) 0.0344(2) Uani 1 1 d . . . . .
O1 O 0.2954(3) 0.5130(3) 0.5346(2) 0.0734(10) Uani 1 1 d . . . . .
N1 N 0.2799(3) 0.4825(2) 0.6011(2) 0.0542(9) Uani 1 1 d . . . . .
N2 N 0.0985(3) 0.4929(2) 0.7147(2) 0.0472(8) Uani 1 1 d . . . . .
C8 C 0.4862(4) 0.7046(3) 0.8533(2) 0.0453(9) Uani 1 1 d . . . . .
C2 C 0.0526(4) 0.6259(3) 0.6129(3) 0.0517(10) Uani 1 1 d . . . . .
C16 C 0.0043(4) 0.5372(3) 0.6295(3) 0.0593(11) Uani 1 1 d . . . . .
H16A H -0.079545 0.544139 0.637975 0.071 Uiso 1 1 calc R . . . .
H16B H -0.009444 0.500125 0.573939 0.071 Uiso 1 1 calc R . . . .
C3 C -0.0290(5) 0.6938(4) 0.5619(3) 0.0739(14) Uani 1 1 d . . . . .
H3 H -0.119747 0.687531 0.543323 0.089 Uiso 1 1 calc R . . . .
C9 C 0.3574(5) 0.7558(4) 0.8382(3) 0.0770(15) Uani 1 1 d . . . . .
H9A H 0.341360 0.796738 0.786236 0.116 Uiso 1 1 calc GR . . . .
H9B H 0.365076 0.788014 0.895246 0.116 Uiso 1 1 calc GR . . . .
H9C H 0.285592 0.714636 0.823895 0.116 Uiso 1 1 calc GR . . . .
C5 C 0.1579(5) 0.7798(3) 0.5652(3) 0.0710(13) Uani 1 1 d . . . . .
H5 H 0.191786 0.830972 0.547892 0.085 Uiso 1 1 calc R . . . .
C11 C 0.5097(6) 0.6432(3) 0.9376(3) 0.0766(15) Uani 1 1 d . . . . .
H11A H 0.438091 0.601985 0.923999 0.115 Uiso 1 1 calc GR . . . .
H11B H 0.515744 0.677526 0.992954 0.115 Uiso 1 1 calc GR . . . .
H11C H 0.590306 0.611227 0.949332 0.115 Uiso 1 1 calc GR . . . .
C4 C 0.0218(5) 0.7690(4) 0.5390(4) 0.0857(17) Uani 1 1 d . . . . .
H4 H -0.034451 0.813807 0.505422 0.103 Uiso 1 1 calc R . . . .
C19 C 0.0838(5) 0.3952(3) 0.7058(4) 0.0787(15) Uani 1 1 d . . . . .
H19A H 0.148230 0.368563 0.761893 0.094 Uiso 1 1 calc R . . . .
H19B H 0.105365 0.376644 0.651160 0.094 Uiso 1 1 calc R . . . .
C12 C 0.6236(4) 0.6036(3) 0.7335(3) 0.0539(10) Uani 1 1 d . . . . .
C14 C 0.6991(5) 0.6814(4) 0.7124(4) 0.0759(14) Uani 1 1 d . . . . .
H14A H 0.643927 0.711920 0.656284 0.114 Uiso 1 1 calc GR . . . .
H14B H 0.776070 0.659646 0.702243 0.114 Uiso 1 1 calc GR . . . .
H14C H 0.724853 0.721710 0.765498 0.114 Uiso 1 1 calc GR . . . .
C15 C 0.5956(5) 0.5351(4) 0.6553(4) 0.0799(16) Uani 1 1 d . . . . .
H15A H 0.548458 0.486214 0.669054 0.120 Uiso 1 1 calc GR . . . .
H15B H 0.677035 0.514086 0.651638 0.120 Uiso 1 1 calc GR . . . .
H15C H 0.543511 0.561378 0.595530 0.120 Uiso 1 1 calc GR . . . .
C17 C 0.0755(5) 0.5310(4) 0.8014(4) 0.0788(16) Uani 1 1 d . . . . .
H17A H 0.086472 0.594832 0.800390 0.095 Uiso 1 1 calc R . . . .
H17B H -0.015679 0.520007 0.793519 0.095 Uiso 1 1 calc R . . . .
C10 C 0.5957(5) 0.7728(3) 0.8765(3) 0.0714(14) Uani 1 1 d . . . . .
H10A H 0.582121 0.810456 0.822206 0.107 Uiso 1 1 calc GR . . . .
H10B H 0.678686 0.742937 0.892221 0.107 Uiso 1 1 calc GR . . . .
H10C H 0.595528 0.808089 0.929761 0.107 Uiso 1 1 calc GR . . . .
C13 C 0.7091(4) 0.5584(4) 0.8288(4) 0.0806(16) Uani 1 1 d . . . . .
H13A H 0.738360 0.602460 0.878192 0.121 Uiso 1 1 calc GR . . . .
H13B H 0.783906 0.530551 0.820891 0.121 Uiso 1 1 calc GR . . . .
H13C H 0.657555 0.514513 0.846137 0.121 Uiso 1 1 calc GR . . . .
C18 C 0.1547(6) 0.5002(5) 0.8941(4) 0.104(2) Uani 1 1 d . . . . .
H18A H 0.143688 0.437242 0.897940 0.156 Uiso 1 1 calc GR . . . .
H18B H 0.128256 0.529500 0.941273 0.156 Uiso 1 1 calc GR . . . .
H18C H 0.245421 0.513230 0.905412 0.156 Uiso 1 1 calc GR . . . .
C20 C -0.0517(5) 0.3571(4) 0.6947(5) 0.108(2) Uani 1 1 d . . . . .
H20A H -0.117027 0.382488 0.639403 0.162 Uiso 1 1 calc GR . . . .
H20B H -0.072253 0.371095 0.750275 0.162 Uiso 1 1 calc GR . . . .
H20C H -0.050549 0.293757 0.687431 0.162 Uiso 1 1 calc GR . . . .
C1 C 0.1890(3) 0.6376(3) 0.6431(2) 0.0421(8) Uani 1 1 d . . . . .
C7 C 0.3895(4) 0.7171(3) 0.6431(3) 0.0506(10) Uani 1 1 d . . . . .
H7A H 0.421876 0.776617 0.662616 0.061 Uiso 1 1 calc R . . . .
H7B H 0.412927 0.700405 0.588695 0.061 Uiso 1 1 calc R . . . .
C6 C 0.2417(4) 0.7139(3) 0.6170(3) 0.0478(9) 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
Rh1 Cl1 2.4425(9) . ?
Rh1 P1 2.2758(9) . ?
Rh1 N1 1.879(3) . ?
Rh1 N2 2.254(3) . ?
Rh1 C1 1.995(4) . ?
P1 C8 1.885(4) . ?
P1 C12 1.884(4) . ?
P1 C7 1.830(4) . ?
O1 N1 1.163(4) . ?
N2 C16 1.483(5) . ?
N2 C19 1.481(6) . ?
N2 C17 1.521(6) . ?
C8 C9 1.544(6) . ?
C8 C11 1.513(6) . ?
C8 C10 1.516(6) . ?
C2 C16 1.487(6) . ?
C2 C3 1.392(6) . ?
C2 C1 1.400(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.356(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.399(7) . ?
C5 C6 1.385(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C4 H4 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.534(6) . ?
C12 C14 1.527(6) . ?
C12 C15 1.510(6) . ?
C12 C13 1.559(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.428(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C1 C6 1.400(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.514(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
P1 Rh1 Cl1 97.78(3) . . ?
N1 Rh1 Cl1 101.18(12) . . ?
N1 Rh1 P1 104.99(12) . . ?
N1 Rh1 N2 93.94(14) . . ?
N1 Rh1 C1 88.13(15) . . ?
N2 Rh1 Cl1 96.22(9) . . ?
N2 Rh1 P1 153.70(9) . . ?
C1 Rh1 Cl1 170.43(11) . . ?
C1 Rh1 P1 81.76(11) . . ?
C1 Rh1 N2 80.76(14) . . ?
C8 P1 Rh1 110.38(13) . . ?
C12 P1 Rh1 119.89(14) . . ?
C12 P1 C8 111.26(18) . . ?
C7 P1 Rh1 102.54(13) . . ?
C7 P1 C8 105.34(19) . . ?
C7 P1 C12 105.93(19) . . ?
O1 N1 Rh1 128.6(3) . . ?
C16 N2 Rh1 104.3(2) . . ?
C16 N2 C17 107.1(3) . . ?
C19 N2 Rh1 111.7(3) . . ?
C19 N2 C16 110.5(3) . . ?
C19 N2 C17 114.0(4) . . ?
C17 N2 Rh1 108.6(3) . . ?
C9 C8 P1 107.3(3) . . ?
C11 C8 P1 110.6(3) . . ?
C11 C8 C9 107.7(4) . . ?
C11 C8 C10 109.6(3) . . ?
C10 C8 P1 114.3(3) . . ?
C10 C8 C9 107.1(4) . . ?
C3 C2 C16 123.9(4) . . ?
C3 C2 C1 118.8(4) . . ?
C1 C2 C16 117.1(4) . . ?
N2 C16 C2 111.8(3) . . ?
N2 C16 H16A 109.3 . . ?
N2 C16 H16B 109.3 . . ?
C2 C16 H16A 109.3 . . ?
C2 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.6(5) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N2 C19 H19A 108.1 . . ?
N2 C19 H19B 108.1 . . ?
N2 C19 C20 116.8(4) . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C14 C12 P1 112.3(3) . . ?
C14 C12 C13 109.6(4) . . ?
C15 C12 P1 107.8(3) . . ?
C15 C12 C14 109.8(4) . . ?
C15 C12 C13 107.8(4) . . ?
C13 C12 P1 109.4(3) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C17 H17A 107.6 . . ?
N2 C17 H17B 107.6 . . ?
H17A C17 H17B 107.0 . . ?
C18 C17 N2 119.0(5) . . ?
C18 C17 H17A 107.6 . . ?
C18 C17 H17B 107.6 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C1 Rh1 115.8(3) . . ?
C6 C1 Rh1 123.8(3) . . ?
C6 C1 C2 120.3(3) . . ?
P1 C7 H7A 110.2 . . ?
P1 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C6 C7 P1 107.5(3) . . ?
C6 C7 H7A 110.2 . . ?
C6 C7 H7B 110.2 . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C7 123.4(4) . . ?
C1 C6 C7 117.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cmg183_0m
_database_code_depnum_ccdc_archive 'CCDC 1990079'
loop_
_audit_author_name
_audit_author_address
'Carina Gaviglio'
;UBA, Conicet, CNEA, CAC, GIyANN
Argentina
;
_audit_update_record             
;
2020-05-01 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H38 N3 O P Rh, C32 H12 B F24'
_chemical_formula_sum            'C54 H50 B F24 N3 O P Rh'
_chemical_formula_weight         1357.66
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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'

_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                   12.9981(4)
_cell_length_b                   14.4017(5)
_cell_length_c                   16.7912(5)
_cell_angle_alpha                85.1790(10)
_cell_angle_beta                 67.2410(10)
_cell_angle_gamma                84.6680(10)
_cell_volume                     2881.99(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.756
_cell_measurement_theta_min      2.289
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            128076
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.833
_diffrn_reflns_theta_min         2.146
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9115
_reflns_number_total             12323
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.171
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         12323
_refine_ls_number_restraints     843
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.004
_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)+(0.0644P)²+5.3904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1315
_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. Rigid body (RIGU) restrains
 F23, F24, F22, C37, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F23A, F24A, F22A, C37, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F11, F12, F10, C29, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F11A, F10A, F12A, C29, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: F16(0.5) F17(0.5) F18(0.5) F16A(0.5) F17A(0.5) F18A(0.5) F22(0.33)
 F23(0.27) F24(0.4) F22A(0.67) F24A(0.6) F23A(0.73) F13(0.5) F14(0.5) F15(0.5)
 F13A(0.5) F14A(0.5) F15A(0.5) F10(0.5) F11(0.65) F12(0.5) F10A(0.5) F11A(0.35)
 F12A(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C24(H24), C26(H26), C28(H28), C32(H32), C34(H34),
 C36(H36), C40(H40), C42(H42), C44(H44), C48(H48), C50(H50), C52(H52)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C20(H20A,
 H20B,H20C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.11665(2) 0.15678(2) 0.76103(2) 0.02092(9) Uani 1 1 d . U . . .
P1 P 0.00641(7) 0.03915(6) 0.76441(6) 0.02038(19) Uani 1 1 d . U . . .
O1 O 0.2920(2) 0.1071(2) 0.60923(18) 0.0445(7) Uani 1 1 d . U . . .
N1 N 0.2257(3) 0.1645(2) 0.6445(2) 0.0331(7) Uani 1 1 d . U . . .
N2 N 0.0233(2) 0.2775(2) 0.72997(18) 0.0229(6) Uani 1 1 d . U . . .
N3 N 0.2101(3) 0.2366(2) 0.8129(2) 0.0333(7) Uani 1 1 d . U . . .
C1 C 0.2015(3) 0.0500(3) 0.7971(2) 0.0228(7) Uani 1 1 d . U . . .
C2 C 0.2888(3) 0.0753(3) 0.8178(2) 0.0269(7) Uani 1 1 d . U . . .
C3 C 0.3516(3) 0.0066(3) 0.8464(2) 0.0307(8) Uani 1 1 d . U . . .
H3 H 0.409963 0.023520 0.862058 0.037 Uiso 1 1 calc R . . . .
C4 C 0.3289(3) -0.0852(3) 0.8519(2) 0.0324(8) Uani 1 1 d . U . . .
H4 H 0.372214 -0.131541 0.871235 0.039 Uiso 1 1 calc R . . . .
C5 C 0.2440(3) -0.1120(3) 0.8299(2) 0.0294(8) Uani 1 1 d . U . . .
H5 H 0.229519 -0.175992 0.833680 0.035 Uiso 1 1 calc R . . . .
C6 C 0.1799(3) -0.0434(3) 0.8019(2) 0.0233(7) Uani 1 1 d . U . . .
C7 C 0.0915(3) -0.0688(2) 0.7714(2) 0.0260(7) Uani 1 1 d . U . . .
H7A H 0.043863 -0.115345 0.812746 0.031 Uiso 1 1 calc R . . . .
H7B H 0.126958 -0.096079 0.714092 0.031 Uiso 1 1 calc R . . . .
C8 C -0.1179(3) 0.0396(3) 0.8696(2) 0.0301(8) Uani 1 1 d . U . . .
C9 C -0.0703(4) 0.0207(3) 0.9406(2) 0.0408(10) Uani 1 1 d . U . . .
H9A H -0.033950 -0.042393 0.936389 0.061 Uiso 1 1 calc GR . . . .
H9B H -0.131184 0.026211 0.997484 0.061 Uiso 1 1 calc GR . . . .
H9C H -0.015508 0.066396 0.933247 0.061 Uiso 1 1 calc GR . . . .
C10 C -0.2001(4) -0.0332(3) 0.8798(3) 0.0442(10) Uani 1 1 d . U . . .
H10A H -0.236133 -0.017865 0.838305 0.066 Uiso 1 1 calc GR . . . .
H10B H -0.257005 -0.033821 0.938705 0.066 Uiso 1 1 calc GR . . . .
H10C H -0.160102 -0.094870 0.868798 0.066 Uiso 1 1 calc GR . . . .
C11 C -0.1795(3) 0.1373(3) 0.8817(3) 0.0368(9) Uani 1 1 d . U . . .
H11A H -0.125965 0.184457 0.873200 0.055 Uiso 1 1 calc GR . . . .
H11B H -0.237155 0.139835 0.940234 0.055 Uiso 1 1 calc GR . . . .
H11C H -0.214518 0.149729 0.839292 0.055 Uiso 1 1 calc GR . . . .
C12 C -0.0338(3) 0.0266(2) 0.6707(2) 0.0247(7) Uani 1 1 d . U . . .
C13 C -0.0697(4) -0.0712(3) 0.6690(3) 0.0392(10) Uani 1 1 d . U . . .
H13A H -0.008741 -0.117577 0.667042 0.059 Uiso 1 1 calc GR . . . .
H13B H -0.087362 -0.074911 0.617702 0.059 Uiso 1 1 calc GR . . . .
H13C H -0.136002 -0.083728 0.721146 0.059 Uiso 1 1 calc GR . . . .
C14 C -0.1262(3) 0.1008(3) 0.6717(2) 0.0266(7) Uani 1 1 d . U . . .
H14A H -0.196636 0.084552 0.718383 0.040 Uiso 1 1 calc GR . . . .
H14B H -0.134987 0.103646 0.616166 0.040 Uiso 1 1 calc GR . . . .
H14C H -0.106290 0.161681 0.681300 0.040 Uiso 1 1 calc GR . . . .
C15 C 0.0701(3) 0.0442(3) 0.5886(2) 0.0334(8) Uani 1 1 d . U . . .
H15A H 0.088722 0.109286 0.584896 0.050 Uiso 1 1 calc GR . . . .
H15B H 0.054943 0.032162 0.537734 0.050 Uiso 1 1 calc GR . . . .
H15C H 0.133147 0.002505 0.590687 0.050 Uiso 1 1 calc GR . . . .
C16 C 0.3140(3) 0.1763(3) 0.8025(3) 0.0323(8) Uani 1 1 d . U . . .
H16A H 0.345166 0.193200 0.844272 0.039 Uiso 1 1 calc R . . . .
H16B H 0.370688 0.186941 0.743440 0.039 Uiso 1 1 calc R . . . .
C17 C 0.1440(4) 0.2420(3) 0.9093(3) 0.0433(10) Uani 1 1 d . U . . .
H17A H 0.129198 0.177852 0.935246 0.052 Uiso 1 1 calc R . . . .
H17B H 0.190104 0.269249 0.935345 0.052 Uiso 1 1 calc R . . . .
C18 C 0.0337(4) 0.2994(4) 0.9324(3) 0.0518(12) Uani 1 1 d . U . . .
H18A H -0.010117 0.276255 0.902934 0.078 Uiso 1 1 calc GR . . . .
H18B H 0.047839 0.364955 0.914010 0.078 Uiso 1 1 calc GR . . . .
H18C H -0.007935 0.294046 0.995056 0.078 Uiso 1 1 calc GR . . . .
C19 C 0.2356(4) 0.3306(3) 0.7693(3) 0.0414(10) Uani 1 1 d . U . . .
H19A H 0.164268 0.364165 0.772242 0.050 Uiso 1 1 calc R . . . .
H19B H 0.282013 0.322230 0.707448 0.050 Uiso 1 1 calc R . . . .
C20 C 0.2953(4) 0.3930(4) 0.8042(4) 0.0590(14) Uani 1 1 d . U . . .
H20A H 0.309243 0.451967 0.769235 0.089 Uiso 1 1 calc GR . . . .
H20B H 0.366604 0.361440 0.801449 0.089 Uiso 1 1 calc GR . . . .
H20C H 0.248406 0.405847 0.864390 0.089 Uiso 1 1 calc GR . . . .
C21 C -0.0188(3) 0.3436(2) 0.7110(2) 0.0233(7) Uani 1 1 d . U . . .
C22 C -0.0719(3) 0.4286(3) 0.6873(3) 0.0339(9) Uani 1 1 d . U . . .
H22A H -0.117317 0.412988 0.655944 0.051 Uiso 1 1 calc GR . . . .
H22B H -0.014425 0.469909 0.650227 0.051 Uiso 1 1 calc GR . . . .
H22C H -0.119878 0.460255 0.739664 0.051 Uiso 1 1 calc GR . . . .
F1 F 0.28462(18) -0.02484(16) 0.41987(14) 0.0359(5) Uani 1 1 d . U . . .
F2 F 0.4528(2) -0.08702(15) 0.37839(19) 0.0475(7) Uani 1 1 d . U . . .
F3 F 0.38324(19) -0.03641(14) 0.28520(15) 0.0357(5) Uani 1 1 d . U . . .
F4 F 0.6072(2) 0.23801(16) 0.47678(14) 0.0369(5) Uani 1 1 d . U . . .
F5 F 0.69826(19) 0.11221(15) 0.41977(16) 0.0383(6) Uani 1 1 d . U . . .
F6 F 0.72566(17) 0.24284(16) 0.34531(14) 0.0337(5) Uani 1 1 d . U . . .
F7 F 0.4699(2) 0.08921(14) 0.03911(14) 0.0357(5) Uani 1 1 d . U . . .
F8 F 0.38398(18) 0.18756(16) -0.01998(15) 0.0362(5) Uani 1 1 d . U . . .
F9 F 0.55879(19) 0.15291(15) -0.08591(13) 0.0365(5) Uani 1 1 d . U . . .
F19 F -0.1214(2) 0.2466(2) 0.48234(16) 0.0543(7) Uani 1 1 d . U . . .
F20 F 0.00380(19) 0.26911(18) 0.53119(14) 0.0431(6) Uani 1 1 d . U . . .
F21 F -0.0924(2) 0.38499(19) 0.50254(15) 0.0508(7) Uani 1 1 d . U . . .
C23 C 0.4497(3) 0.3296(2) 0.1685(2) 0.0153(6) Uani 1 1 d . U . . .
C24 C 0.5372(3) 0.3868(2) 0.1238(2) 0.0190(6) Uani 1 1 d . U . . .
H24 H 0.551146 0.434749 0.153196 0.023 Uiso 1 1 calc R . . . .
C25 C 0.6051(3) 0.3752(2) 0.0367(2) 0.0223(7) Uani 1 1 d . U . . .
C26 C 0.5897(3) 0.3060(2) -0.0088(2) 0.0215(7) Uani 1 1 d . U . . .
H26 H 0.635680 0.298692 -0.068010 0.026 Uiso 1 1 calc R . . . .
C27 C 0.5037(3) 0.2470(2) 0.0355(2) 0.0173(6) Uani 1 1 d . U . . .
C28 C 0.4371(3) 0.2590(2) 0.1210(2) 0.0163(6) Uani 1 1 d . U . . .
H28 H 0.379690 0.217357 0.149196 0.020 Uiso 1 1 calc R . . . .
C30 C 0.4807(3) 0.1699(2) -0.0084(2) 0.0227(7) Uani 1 1 d . U . . .
C31 C 0.2369(3) 0.3254(2) 0.2844(2) 0.0148(6) Uani 1 1 d . U . . .
C32 C 0.1960(3) 0.3430(2) 0.2188(2) 0.0182(6) Uani 1 1 d . U . . .
H32 H 0.247220 0.355206 0.161238 0.022 Uiso 1 1 calc R . . . .
C33 C 0.0823(3) 0.3433(2) 0.2348(2) 0.0208(6) Uani 1 1 d . U . . .
C34 C 0.0048(3) 0.3273(2) 0.3174(2) 0.0210(7) Uani 1 1 d . U . . .
H34 H -0.072574 0.327474 0.328290 0.025 Uiso 1 1 calc R . . . .
C35 C 0.0431(3) 0.3110(2) 0.3838(2) 0.0202(6) Uani 1 1 d . U . . .
C36 C 0.1562(3) 0.3085(2) 0.3680(2) 0.0185(6) Uani 1 1 d . U . . .
H36 H 0.179833 0.294991 0.414831 0.022 Uiso 1 1 calc R . . . .
C37 C 0.0434(3) 0.3628(3) 0.1621(3) 0.0335(8) Uani 1 1 d . U . . .
C38 C -0.0408(3) 0.3006(3) 0.4744(2) 0.0324(8) Uani 1 1 d . U . . .
C39 C 0.4163(3) 0.2428(2) 0.31608(19) 0.0157(6) Uani 1 1 d . U . . .
C40 C 0.3794(3) 0.1528(2) 0.3257(2) 0.0182(6) Uani 1 1 d . U . . .
H40 H 0.317807 0.143289 0.310919 0.022 Uiso 1 1 calc R . . . .
C41 C 0.4304(3) 0.0767(2) 0.3564(2) 0.0211(6) Uani 1 1 d . U . . .
C42 C 0.5172(3) 0.0872(2) 0.3818(2) 0.0208(6) Uani 1 1 d . U . . .
H42 H 0.550346 0.035339 0.404155 0.025 Uiso 1 1 calc R . . . .
C43 C 0.5547(3) 0.1754(2) 0.3738(2) 0.0196(6) Uani 1 1 d . U . . .
C44 C 0.5071(3) 0.2509(2) 0.3402(2) 0.0181(6) Uani 1 1 d . U . . .
H44 H 0.536957 0.310198 0.333238 0.022 Uiso 1 1 calc R . . . .
C45 C 0.6462(3) 0.1920(2) 0.4033(2) 0.0262(7) Uani 1 1 d . U . . .
C46 C 0.3891(3) -0.0179(2) 0.3598(3) 0.0282(7) Uani 1 1 d . U . . .
C47 C 0.3673(2) 0.4277(2) 0.3178(2) 0.0161(6) Uani 1 1 d . U . . .
C48 C 0.3712(3) 0.5166(2) 0.2765(2) 0.0179(6) Uani 1 1 d . U . . .
H48 H 0.379538 0.522083 0.217595 0.021 Uiso 1 1 calc R . . . .
C49 C 0.3632(3) 0.5977(2) 0.3197(2) 0.0219(6) Uani 1 1 d . U . . .
C50 C 0.3492(3) 0.5932(2) 0.4056(2) 0.0245(7) Uani 1 1 d . U . . .
H50 H 0.345256 0.648214 0.434536 0.029 Uiso 1 1 calc R . . . .
C51 C 0.3412(3) 0.5061(2) 0.4485(2) 0.0228(7) Uani 1 1 d . U . . .
C52 C 0.3505(3) 0.4261(2) 0.4054(2) 0.0198(6) Uani 1 1 d . U . . .
H52 H 0.345330 0.367384 0.436623 0.024 Uiso 1 1 calc R . . . .
C53 C 0.3680(4) 0.6891(3) 0.2707(3) 0.0342(8) Uani 1 1 d . U . . .
C54 C 0.3193(4) 0.4958(3) 0.5430(2) 0.0342(8) Uani 1 1 d . U . . .
B1 B 0.3682(3) 0.3324(2) 0.2710(2) 0.0150(6) Uani 1 1 d . U . . .
C29 C 0.6968(3) 0.4400(3) -0.0074(2) 0.0327(8) Uani 1 1 d . U . . .
F16 F 0.3412(10) 0.7620(9) 0.3265(8) 0.068(3) Uani 0.5 1 d . U P A 1
F17 F 0.2874(19) 0.707(2) 0.2389(15) 0.037(3) Uani 0.5 1 d . U P A 1
F18 F 0.4578(13) 0.7033(11) 0.2085(9) 0.069(4) Uani 0.5 1 d . U P A 1
F16A F 0.3914(10) 0.7574(9) 0.3038(8) 0.059(3) Uani 0.5 1 d . U P A 2
F17A F 0.2778(19) 0.706(2) 0.2513(17) 0.049(4) Uani 0.5 1 d . U P A 2
F18A F 0.4560(12) 0.6851(11) 0.1878(7) 0.0397(19) Uani 0.5 1 d . U P A 2
F22 F -0.0612(12) 0.3516(14) 0.1783(17) 0.073(5) Uani 0.33 1 d . U P B 1
F23 F 0.0877(13) 0.2851(11) 0.1079(8) 0.076(4) Uani 0.27 1 d . U P B 1
F24 F 0.0606(11) 0.4351(9) 0.1249(9) 0.082(3) Uani 0.4 1 d . U P B 1
F22A F -0.0392(7) 0.3152(5) 0.1694(8) 0.064(2) Uani 0.67 1 d . U P B 2
F24A F -0.0005(7) 0.4563(4) 0.1635(5) 0.073(2) Uani 0.6 1 d . U P B 2
F23A F 0.1212(3) 0.3593(5) 0.0849(2) 0.0705(14) Uani 0.73 1 d . U P B 2
F13 F 0.3993(16) 0.4493(10) 0.5589(17) 0.047(3) Uani 0.5 1 d . U P C 1
F14 F 0.2182(16) 0.4512(12) 0.5866(14) 0.043(2) Uani 0.5 1 d . U P C 1
F15 F 0.2938(8) 0.5769(7) 0.5794(8) 0.056(2) Uani 0.5 1 d . U P C 1
F13A F 0.3857(16) 0.4250(9) 0.5623(16) 0.042(3) Uani 0.5 1 d . U P C 2
F14A F 0.2234(16) 0.4768(12) 0.5925(14) 0.060(4) Uani 0.5 1 d . U P C 2
F15A F 0.3487(9) 0.5712(7) 0.5727(9) 0.068(3) Uani 0.5 1 d . U P C 2
F10 F 0.6611(15) 0.5297(10) 0.0110(10) 0.060(3) Uani 0.5 1 d . U P D 1
F11 F 0.7379(7) 0.4390(6) -0.0936(4) 0.061(2) Uani 0.65 1 d . U P D 1
F12 F 0.7725(13) 0.4328(14) 0.0158(10) 0.082(4) Uani 0.5 1 d . U P D 1
F10A F 0.6628(13) 0.5271(10) -0.0114(10) 0.068(4) Uani 0.5 1 d . U P D 2
F11A F 0.7711(13) 0.4055(11) -0.0816(8) 0.065(4) Uani 0.35 1 d . U P D 2
F12A F 0.7756(10) 0.4295(10) 0.0340(8) 0.047(2) Uani 0.5 1 d . U P D 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
Rh1 P1 2.3019(9) . ?
Rh1 N1 1.923(3) . ?
Rh1 N2 2.171(3) . ?
Rh1 N3 2.191(3) . ?
Rh1 C1 1.998(3) . ?
P1 C7 1.845(3) . ?
P1 C8 1.877(4) . ?
P1 C12 1.866(3) . ?
O1 N1 1.154(4) . ?
N2 C21 1.138(4) . ?
N3 C16 1.495(5) . ?
N3 C17 1.516(5) . ?
N3 C19 1.486(5) . ?
C1 C2 1.394(5) . ?
C1 C6 1.390(5) . ?
C2 C3 1.397(5) . ?
C2 C16 1.500(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(5) . ?
C6 C7 1.510(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.536(5) . ?
C8 C10 1.519(6) . ?
C8 C11 1.541(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.531(5) . ?
C12 C14 1.527(5) . ?
C12 C15 1.535(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.513(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.525(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.451(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
F1 C46 1.349(4) . ?
F2 C46 1.330(4) . ?
F3 C46 1.334(5) . ?
F4 C45 1.345(4) . ?
F5 C45 1.342(4) . ?
F6 C45 1.339(4) . ?
F7 C30 1.340(4) . ?
F8 C30 1.343(4) . ?
F9 C30 1.330(4) . ?
F19 C38 1.321(5) . ?
F20 C38 1.326(4) . ?
F21 C38 1.360(5) . ?
C23 C24 1.395(5) . ?
C23 C28 1.402(4) . ?
C23 B1 1.637(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(5) . ?
C25 C26 1.379(5) . ?
C25 C29 1.498(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(5) . ?
C27 C28 1.375(4) . ?
C27 C30 1.496(4) . ?
C28 H28 0.9500 . ?
C31 C32 1.393(4) . ?
C31 C36 1.407(4) . ?
C31 B1 1.646(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(5) . ?
C33 C34 1.378(5) . ?
C33 C37 1.489(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(5) . ?
C35 C36 1.386(5) . ?
C35 C38 1.494(5) . ?
C36 H36 0.9500 . ?
C37 F22 1.302(16) . ?
C37 F23 1.436(12) . ?
C37 F24 1.162(10) . ?
C37 F22A 1.288(8) . ?
C37 F24A 1.410(7) . ?
C37 F23A 1.302(5) . ?
C39 C40 1.398(5) . ?
C39 C44 1.405(4) . ?
C39 B1 1.638(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(5) . ?
C41 C42 1.376(5) . ?
C41 C46 1.499(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(5) . ?
C43 C44 1.388(5) . ?
C43 C45 1.498(5) . ?
C44 H44 0.9500 . ?
C47 C48 1.399(5) . ?
C47 C52 1.399(4) . ?
C47 B1 1.635(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.401(5) . ?
C49 C50 1.379(5) . ?
C49 C53 1.486(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(5) . ?
C51 C52 1.383(5) . ?
C51 C54 1.497(5) . ?
C52 H52 0.9500 . ?
C53 F16 1.395(10) . ?
C53 F17 1.34(2) . ?
C53 F18 1.250(14) . ?
C53 F16A 1.282(11) . ?
C53 F17A 1.33(2) . ?
C53 F18A 1.421(12) . ?
C54 F13 1.288(16) . ?
C54 F14 1.418(14) . ?
C54 F15 1.318(9) . ?
C54 F13A 1.374(15) . ?
C54 F14A 1.242(17) . ?
C54 F15A 1.373(10) . ?
C29 F10 1.351(13) . ?
C29 F11 1.335(7) . ?
C29 F12 1.184(12) . ?
C29 F10A 1.296(14) . ?
C29 F11A 1.347(13) . ?
C29 F12A 1.435(10) . ?

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 Rh1 P1 105.38(10) . . ?
N1 Rh1 N2 89.28(13) . . ?
N1 Rh1 N3 94.26(13) . . ?
N1 Rh1 C1 93.41(14) . . ?
N2 Rh1 P1 100.77(8) . . ?
N2 Rh1 N3 95.28(11) . . ?
N3 Rh1 P1 154.63(9) . . ?
C1 Rh1 P1 81.45(10) . . ?
C1 Rh1 N2 175.95(12) . . ?
C1 Rh1 N3 81.51(13) . . ?
C7 P1 Rh1 103.94(12) . . ?
C7 P1 C8 105.11(17) . . ?
C7 P1 C12 105.49(16) . . ?
C8 P1 Rh1 108.78(13) . . ?
C12 P1 Rh1 120.11(12) . . ?
C12 P1 C8 111.99(17) . . ?
O1 N1 Rh1 127.2(3) . . ?
C21 N2 Rh1 175.3(3) . . ?
C16 N3 Rh1 104.7(2) . . ?
C16 N3 C17 106.6(3) . . ?
C17 N3 Rh1 107.6(2) . . ?
C19 N3 Rh1 113.7(2) . . ?
C19 N3 C16 111.9(3) . . ?
C19 N3 C17 111.9(3) . . ?
C2 C1 Rh1 114.7(3) . . ?
C6 C1 Rh1 125.2(2) . . ?
C6 C1 C2 120.1(3) . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 C16 116.9(3) . . ?
C3 C2 C16 123.4(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(4) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 C7 118.6(3) . . ?
C5 C6 C7 121.5(3) . . ?
P1 C7 H7A 110.2 . . ?
P1 C7 H7B 110.2 . . ?
C6 C7 P1 107.6(2) . . ?
C6 C7 H7A 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C9 C8 P1 105.8(3) . . ?
C9 C8 C11 107.7(3) . . ?
C10 C8 P1 114.5(3) . . ?
C10 C8 C9 109.2(3) . . ?
C10 C8 C11 109.5(3) . . ?
C11 C8 P1 109.9(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 112.6(3) . . ?
C13 C12 C15 108.3(3) . . ?
C14 C12 P1 109.8(2) . . ?
C14 C12 C13 110.7(3) . . ?
C14 C12 C15 108.5(3) . . ?
C15 C12 P1 106.8(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C2 110.2(3) . . ?
N3 C16 H16A 109.6 . . ?
N3 C16 H16B 109.6 . . ?
C2 C16 H16A 109.6 . . ?
C2 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N3 C17 H17A 108.7 . . ?
N3 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 N3 114.0(4) . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 108.0 . . ?
N3 C19 H19B 108.0 . . ?
N3 C19 C20 117.3(4) . . ?
H19A C19 H19B 107.2 . . ?
C20 C19 H19A 108.0 . . ?
C20 C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 179.3(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 115.5(3) . . ?
C24 C23 B1 126.5(3) . . ?
C28 C23 B1 117.9(3) . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C29 118.6(3) . . ?
C26 C25 C24 121.7(3) . . ?
C26 C25 C29 119.7(3) . . ?
C25 C26 H26 121.3 . . ?
C25 C26 C27 117.4(3) . . ?
C27 C26 H26 121.3 . . ?
C26 C27 C30 121.2(3) . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 C30 118.1(3) . . ?
C23 C28 H28 118.4 . . ?
C27 C28 C23 123.2(3) . . ?
C27 C28 H28 118.4 . . ?
F7 C30 F8 105.5(3) . . ?
F7 C30 C27 111.5(3) . . ?
F8 C30 C27 111.8(3) . . ?
F9 C30 F7 106.5(3) . . ?
F9 C30 F8 106.3(3) . . ?
F9 C30 C27 114.6(3) . . ?
C32 C31 C36 115.8(3) . . ?
C32 C31 B1 124.4(3) . . ?
C36 C31 B1 119.6(3) . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.1(3) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C37 119.8(3) . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 C37 119.2(3) . . ?
C33 C34 H34 121.0 . . ?
C33 C34 C35 118.0(3) . . ?
C35 C34 H34 121.0 . . ?
C34 C35 C36 121.2(3) . . ?
C34 C35 C38 118.5(3) . . ?
C36 C35 C38 120.2(3) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 C31 121.8(3) . . ?
C35 C36 H36 119.1 . . ?
F22 C37 C33 117.4(12) . . ?
F22 C37 F23 95.9(12) . . ?
F23 C37 C33 105.5(5) . . ?
F24 C37 C33 117.4(6) . . ?
F24 C37 F22 105.1(11) . . ?
F24 C37 F23 113.8(10) . . ?
F22A C37 C33 113.4(6) . . ?
F22A C37 F24A 103.7(5) . . ?
F22A C37 F23A 111.3(6) . . ?
F24A C37 C33 109.2(4) . . ?
F23A C37 C33 115.6(3) . . ?
F23A C37 F24A 102.5(5) . . ?
F19 C38 F20 108.2(3) . . ?
F19 C38 F21 105.9(3) . . ?
F19 C38 C35 113.3(3) . . ?
F20 C38 F21 104.7(3) . . ?
F20 C38 C35 113.6(3) . . ?
F21 C38 C35 110.4(3) . . ?
C40 C39 C44 115.4(3) . . ?
C40 C39 B1 123.9(3) . . ?
C44 C39 B1 120.4(3) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 121.9(3) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C46 118.0(3) . . ?
C42 C41 C40 121.4(3) . . ?
C42 C41 C46 120.6(3) . . ?
C41 C42 H42 121.0 . . ?
C41 C42 C43 118.0(3) . . ?
C43 C42 H42 121.0 . . ?
C42 C43 C44 120.9(3) . . ?
C42 C43 C45 120.5(3) . . ?
C44 C43 C45 118.5(3) . . ?
C39 C44 H44 118.9 . . ?
C43 C44 C39 122.3(3) . . ?
C43 C44 H44 118.9 . . ?
F4 C45 C43 111.9(3) . . ?
F5 C45 F4 106.2(3) . . ?
F5 C45 C43 112.5(3) . . ?
F6 C45 F4 106.3(3) . . ?
F6 C45 F5 106.4(3) . . ?
F6 C45 C43 113.1(3) . . ?
F1 C46 C41 111.6(3) . . ?
F2 C46 F1 106.8(3) . . ?
F2 C46 F3 106.9(3) . . ?
F2 C46 C41 113.3(3) . . ?
F3 C46 F1 105.6(3) . . ?
F3 C46 C41 112.2(3) . . ?
C48 C47 C52 115.4(3) . . ?
C48 C47 B1 122.9(3) . . ?
C52 C47 B1 121.4(3) . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.8(3) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 C53 118.0(3) . . ?
C50 C49 C48 121.2(3) . . ?
C50 C49 C53 120.8(3) . . ?
C49 C50 H50 121.0 . . ?
C49 C50 C51 117.9(3) . . ?
C51 C50 H50 121.0 . . ?
C50 C51 C54 121.1(3) . . ?
C52 C51 C50 120.8(3) . . ?
C52 C51 C54 118.1(3) . . ?
C47 C52 H52 118.6 . . ?
C51 C52 C47 122.9(3) . . ?
C51 C52 H52 118.6 . . ?
F16 C53 C49 110.3(7) . . ?
F17 C53 C49 114.6(14) . . ?
F17 C53 F16 99.5(13) . . ?
F18 C53 C49 116.2(9) . . ?
F18 C53 F16 109.3(8) . . ?
F18 C53 F17 105.6(14) . . ?
F16A C53 C49 115.2(8) . . ?
F16A C53 F17A 114.4(15) . . ?
F16A C53 F18A 103.1(8) . . ?
F17A C53 C49 110.3(14) . . ?
F17A C53 F18A 102.4(13) . . ?
F18A C53 C49 110.3(7) . . ?
F13 C54 C51 112.8(12) . . ?
F13 C54 F14 109.7(14) . . ?
F13 C54 F15 111.7(10) . . ?
F14 C54 C51 108.8(10) . . ?
F15 C54 C51 112.1(6) . . ?
F15 C54 F14 101.0(9) . . ?
F13A C54 C51 112.6(11) . . ?
F14A C54 C51 116.8(12) . . ?
F14A C54 F13A 103.1(15) . . ?
F14A C54 F15A 108.7(9) . . ?
F15A C54 C51 113.1(7) . . ?
F15A C54 F13A 101.1(9) . . ?
C23 B1 C31 110.7(3) . . ?
C23 B1 C39 103.8(2) . . ?
C39 B1 C31 112.8(3) . . ?
C47 B1 C23 115.6(3) . . ?
C47 B1 C31 104.2(2) . . ?
C47 B1 C39 110.0(3) . . ?
F10 C29 C25 111.6(8) . . ?
F11 C29 C25 113.8(5) . . ?
F11 C29 F10 105.6(8) . . ?
F12 C29 C25 116.6(9) . . ?
F12 C29 F10 99.3(13) . . ?
F12 C29 F11 108.5(9) . . ?
F10A C29 C25 114.5(8) . . ?
F10A C29 F11A 116.3(10) . . ?
F10A C29 F12A 109.9(10) . . ?
F11A C29 C25 110.9(8) . . ?
F11A C29 F12A 93.3(8) . . ?
F12A C29 C25 109.8(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
