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

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

data_mo_LCAR299_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1874507'
_audit_update_record             
;
2018-10-22 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H10 F4 I P'
_chemical_formula_weight         460.13
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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_H-M   C2/c
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.720(3)
_cell_length_b                   6.2838(9)
_cell_length_c                   25.272(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.274(3)
_cell_angle_gamma                90
_cell_volume                     3327.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      34.94

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.058
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            35362
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         34.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6986
_reflns_number_gt                6648
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3 v2015.9-0'
_computing_cell_refinement       'Bruker APEX3 v2015.9-0'
_computing_data_reduction        'Bruker SAINT V8.35A'
_computing_structure_solution    'SHELXT V2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'XCIF, SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0095P)²+7.2161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6986
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0517
_refine_ls_wR_factor_gt          0.0512
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_restrained_S_all      1.245
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
P1 P 0.58504(2) 0.56829(6) 0.13782(2) 0.01228(6) Uani 1 1 d . . . . .
I1 I 0.44688(2) 0.35899(2) 0.04997(2) 0.01689(3) Uani 1 1 d . . . . .
C1 C 0.50895(6) 0.7051(2) 0.13491(5) 0.0127(2) Uani 1 1 d . . . . .
C2 C 0.45135(6) 0.6237(2) 0.10106(5) 0.0125(2) Uani 1 1 d . . . . .
C3 C 0.39365(6) 0.7242(2) 0.09807(6) 0.0152(2) Uani 1 1 d . . . . .
C4 C 0.39083(7) 0.9066(2) 0.12791(6) 0.0173(2) Uani 1 1 d . . . . .
C5 C 0.44629(7) 0.9885(2) 0.16171(6) 0.0178(2) Uani 1 1 d . . . . .
C6 C 0.50399(7) 0.8884(2) 0.16460(6) 0.0166(2) Uani 1 1 d . . . . .
C7 C 0.63378(6) 0.6147(2) 0.20810(5) 0.0119(2) Uani 1 1 d . . . . .
C8 C 0.67729(7) 0.7823(2) 0.22336(6) 0.0149(2) Uani 1 1 d . . . . .
H8 H 0.6801 0.8879 0.1972 0.018 Uiso 1 1 calc R U . . .
C9 C 0.71659(7) 0.7956(2) 0.27660(6) 0.0166(2) Uani 1 1 d . . . . .
H9 H 0.7460 0.9098 0.2866 0.020 Uiso 1 1 calc R U . . .
C10 C 0.71278(7) 0.6418(3) 0.31523(6) 0.0178(2) Uani 1 1 d . . . . .
H10 H 0.7399 0.6501 0.3514 0.021 Uiso 1 1 calc R U . . .
C11 C 0.66919(8) 0.4759(3) 0.30068(6) 0.0199(3) Uani 1 1 d . . . . .
H11 H 0.6659 0.3723 0.3272 0.024 Uiso 1 1 calc R U . . .
C12 C 0.63016(7) 0.4614(2) 0.24715(6) 0.0166(2) Uani 1 1 d . . . . .
H12 H 0.6010 0.3465 0.2373 0.020 Uiso 1 1 calc R U . . .
C13 C 0.62220(6) 0.7498(2) 0.09850(5) 0.0133(2) Uani 1 1 d . . . . .
C14 C 0.68009(7) 0.6811(2) 0.08957(6) 0.0168(2) Uani 1 1 d . . . . .
H14 H 0.6976 0.5482 0.1040 0.020 Uiso 1 1 calc R U . . .
C15 C 0.71201(7) 0.8048(3) 0.05992(6) 0.0201(3) Uani 1 1 d . . . . .
H15 H 0.7516 0.7574 0.0548 0.024 Uiso 1 1 calc R U . . .
C16 C 0.68636(7) 0.9984(3) 0.03758(6) 0.0199(3) Uani 1 1 d . . . . .
H16 H 0.7081 1.0824 0.0169 0.024 Uiso 1 1 calc R U . . .
C17 C 0.62872(8) 1.0677(3) 0.04576(6) 0.0205(3) Uani 1 1 d . . . . .
H17 H 0.6109 1.1992 0.0305 0.025 Uiso 1 1 calc R U . . .
C18 C 0.59690(7) 0.9448(2) 0.07626(6) 0.0174(2) Uani 1 1 d . . . . .
H18 H 0.5578 0.9939 0.0819 0.021 Uiso 1 1 calc R U . . .
F1 F 0.33837(4) 0.64924(17) 0.06574(4) 0.02346(19) Uani 1 1 d . . . . .
F2 F 0.33525(5) 1.00711(17) 0.12280(5) 0.0249(2) Uani 1 1 d . . . . .
F3 F 0.44504(5) 1.16840(17) 0.18948(4) 0.0266(2) Uani 1 1 d . . . . .
F4 F 0.55595(5) 0.98434(16) 0.19606(5) 0.0270(2) 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
P1 C13 1.8339(15) . ?
P1 C7 1.8356(13) . ?
P1 C1 1.8471(14) . ?
I1 C2 2.0920(13) . ?
C1 C6 1.3945(19) . ?
C1 C2 1.4123(18) . ?
C2 C3 1.3875(19) . ?
C3 F1 1.3469(16) . ?
C3 C4 1.382(2) . ?
C4 F2 1.3381(16) . ?
C4 C5 1.379(2) . ?
C5 F3 1.3349(17) . ?
C5 C6 1.387(2) . ?
C6 F4 1.3403(17) . ?
C7 C12 1.3960(19) . ?
C7 C8 1.3999(19) . ?
C8 C9 1.3931(19) . ?
C9 C10 1.391(2) . ?
C10 C11 1.391(2) . ?
C11 C12 1.397(2) . ?
C13 C18 1.399(2) . ?
C13 C14 1.4026(19) . ?
C14 C15 1.385(2) . ?
C15 C16 1.394(2) . ?
C16 C17 1.391(2) . ?
C17 C18 1.396(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
C13 P1 C7 101.64(6) . . ?
C13 P1 C1 101.88(6) . . ?
C7 P1 C1 104.27(6) . . ?
C6 C1 C2 116.32(12) . . ?
C6 C1 P1 123.93(10) . . ?
C2 C1 P1 119.75(10) . . ?
C3 C2 C1 120.75(12) . . ?
C3 C2 I1 115.72(10) . . ?
C1 C2 I1 123.46(10) . . ?
F1 C3 C4 117.41(13) . . ?
F1 C3 C2 121.46(13) . . ?
C4 C3 C2 121.13(13) . . ?
F2 C4 C5 120.15(14) . . ?
F2 C4 C3 120.47(14) . . ?
C5 C4 C3 119.34(13) . . ?
F3 C5 C4 120.40(13) . . ?
F3 C5 C6 119.97(14) . . ?
C4 C5 C6 119.56(13) . . ?
F4 C6 C5 115.81(12) . . ?
F4 C6 C1 121.23(12) . . ?
C5 C6 C1 122.89(13) . . ?
C12 C7 C8 118.96(12) . . ?
C12 C7 P1 116.68(10) . . ?
C8 C7 P1 124.15(10) . . ?
C9 C8 C7 120.55(13) . . ?
C10 C9 C8 120.11(13) . . ?
C11 C10 C9 119.80(13) . . ?
C10 C11 C12 120.13(13) . . ?
C7 C12 C11 120.43(13) . . ?
C18 C13 C14 118.62(13) . . ?
C18 C13 P1 125.46(11) . . ?
C14 C13 P1 115.90(10) . . ?
C15 C14 C13 120.79(14) . . ?
C14 C15 C16 120.32(14) . . ?
C17 C16 C15 119.48(14) . . ?
C16 C17 C18 120.30(15) . . ?
C17 C18 C13 120.48(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P1 C1 C6 -73.55(13) . . . . ?
C7 P1 C1 C6 31.89(14) . . . . ?
C13 P1 C1 C2 106.47(11) . . . . ?
C7 P1 C1 C2 -148.09(11) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
P1 C1 C2 C3 -179.76(10) . . . . ?
C6 C1 C2 I1 177.15(10) . . . . ?
P1 C1 C2 I1 -2.88(16) . . . . ?
C1 C2 C3 F1 179.62(13) . . . . ?
I1 C2 C3 F1 2.50(17) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
I1 C2 C3 C4 -176.96(11) . . . . ?
F1 C3 C4 F2 -2.4(2) . . . . ?
C2 C3 C4 F2 177.07(13) . . . . ?
F1 C3 C4 C5 179.75(13) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
F2 C4 C5 F3 -0.1(2) . . . . ?
C3 C4 C5 F3 177.72(14) . . . . ?
F2 C4 C5 C6 -176.90(14) . . . . ?
C3 C4 C5 C6 0.9(2) . . . . ?
F3 C5 C6 F4 -0.3(2) . . . . ?
C4 C5 C6 F4 176.52(14) . . . . ?
F3 C5 C6 C1 -177.32(14) . . . . ?
C4 C5 C6 C1 -0.5(2) . . . . ?
C2 C1 C6 F4 -176.97(13) . . . . ?
P1 C1 C6 F4 3.1(2) . . . . ?
C2 C1 C6 C5 -0.1(2) . . . . ?
P1 C1 C6 C5 179.95(12) . . . . ?
C13 P1 C7 C12 -162.92(11) . . . . ?
C1 P1 C7 C12 91.46(12) . . . . ?
C13 P1 C7 C8 11.72(13) . . . . ?
C1 P1 C7 C8 -93.90(13) . . . . ?
C12 C7 C8 C9 0.3(2) . . . . ?
P1 C7 C8 C9 -174.24(11) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C8 C9 C10 C11 -0.6(2) . . . . ?
C9 C10 C11 C12 1.2(2) . . . . ?
C8 C7 C12 C11 0.3(2) . . . . ?
P1 C7 C12 C11 175.23(12) . . . . ?
C10 C11 C12 C7 -1.1(2) . . . . ?
C7 P1 C13 C18 -104.38(13) . . . . ?
C1 P1 C13 C18 3.11(13) . . . . ?
C7 P1 C13 C14 77.12(11) . . . . ?
C1 P1 C13 C14 -175.39(10) . . . . ?
C18 C13 C14 C15 0.8(2) . . . . ?
P1 C13 C14 C15 179.39(11) . . . . ?
C13 C14 C15 C16 -1.2(2) . . . . ?
C14 C15 C16 C17 0.7(2) . . . . ?
C15 C16 C17 C18 0.2(2) . . . . ?
C16 C17 C18 C13 -0.6(2) . . . . ?
C14 C13 C18 C17 0.1(2) . . . . ?
P1 C13 C18 C17 -178.36(12) . . . . ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_mo_LCAR316_0m
_database_code_depnum_ccdc_archive 'CCDC 1874509'
_audit_update_record             
;
2018-10-22 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H21 N O3 P Rh'
_chemical_formula_weight         493.29
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'
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'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_H-M   P2(1)/n
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   8.8141(4)
_cell_length_b                   17.7700(9)
_cell_length_c                   13.7590(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.0406(18)
_cell_angle_gamma                90
_cell_volume                     2099.45(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3158
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.65

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.914
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            19852
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.903
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4792
_reflns_number_gt                3688
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3 v2015.9-0'
_computing_cell_refinement       'Bruker APEX3 v2015.9-0'
_computing_data_reduction        'Bruker SAINT V8.35A'
_computing_structure_solution    'SHELXT V2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'XCIF, SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+0.5539P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4792
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.08669(3) 0.12968(2) 0.15451(2) 0.01158(8) Uani 1 1 d . . . . .
P1 P 0.04871(9) 0.07637(4) 0.29413(6) 0.01108(18) Uani 1 1 d . . . . .
N1 N -0.2632(3) 0.09744(16) 0.2445(2) 0.0250(7) Uani 1 1 d . . . . .
O1 O 0.1799(2) 0.03395(11) 0.11113(16) 0.0151(5) Uani 1 1 d . . . . .
O2 O 0.1163(2) 0.18060(11) 0.02433(16) 0.0156(5) Uani 1 1 d . . . . .
O3 O -0.0394(3) 0.26697(12) 0.22914(18) 0.0216(5) Uani 1 1 d . . . . .
C1 C -0.1529(3) 0.04624(16) 0.2871(2) 0.0120(7) Uani 1 1 d . . . . .
C2 C -0.1919(4) -0.02323(17) 0.3203(2) 0.0160(7) Uani 1 1 d . . . . .
H2 H -0.1126 -0.0572 0.3517 0.019 Uiso 1 1 calc R U . . .
C3 C -0.3474(4) -0.04272(19) 0.3075(3) 0.0226(8) Uani 1 1 d . . . . .
H3 H -0.3760 -0.0907 0.3281 0.027 Uiso 1 1 calc R U . . .
C4 C -0.4600(4) 0.0085(2) 0.2645(3) 0.0246(8) Uani 1 1 d . . . . .
H4 H -0.5673 -0.0037 0.2553 0.030 Uiso 1 1 calc R U . . .
C5 C -0.4153(4) 0.0774(2) 0.2349(3) 0.0267(8) Uani 1 1 d . . . . .
H5 H -0.4939 0.1126 0.2064 0.032 Uiso 1 1 calc R U . . .
C6 C 0.0902(4) 0.14062(15) 0.3996(2) 0.0131(7) Uani 1 1 d . . . . .
C7 C 0.2257(4) 0.18345(16) 0.4129(2) 0.0141(7) Uani 1 1 d . . . . .
H7 H 0.2963 0.1752 0.3710 0.017 Uiso 1 1 calc R U . . .
C8 C 0.2582(4) 0.23719(17) 0.4855(3) 0.0200(8) Uani 1 1 d . . . . .
H8 H 0.3511 0.2659 0.4937 0.024 Uiso 1 1 calc R U . . .
C9 C 0.1556(4) 0.25020(17) 0.5477(3) 0.0214(8) Uani 1 1 d . . . . .
H9 H 0.1774 0.2882 0.5975 0.026 Uiso 1 1 calc R U . . .
C10 C 0.0223(4) 0.20715(17) 0.5358(3) 0.0205(8) Uani 1 1 d . . . . .
H10 H -0.0479 0.2156 0.5778 0.025 Uiso 1 1 calc R U . . .
C11 C -0.0100(4) 0.15191(16) 0.4633(2) 0.0150(7) Uani 1 1 d . . . . .
H11 H -0.1006 0.1216 0.4570 0.018 Uiso 1 1 calc R U . . .
C12 C 0.1633(4) -0.00777(16) 0.3380(2) 0.0134(7) Uani 1 1 d . . . . .
C13 C 0.2637(4) -0.00951(17) 0.4303(2) 0.0139(7) Uani 1 1 d . . . . .
H13 H 0.2750 0.0335 0.4722 0.017 Uiso 1 1 calc R U . . .
C14 C 0.3483(4) -0.07407(17) 0.4620(3) 0.0167(7) Uani 1 1 d . . . . .
H14 H 0.4176 -0.0751 0.5259 0.020 Uiso 1 1 calc R U . . .
C15 C 0.3327(4) -0.13708(17) 0.4014(3) 0.0183(7) Uani 1 1 d . . . . .
H15 H 0.3899 -0.1815 0.4241 0.022 Uiso 1 1 calc R U . . .
C16 C 0.2339(4) -0.13538(17) 0.3079(3) 0.0172(7) Uani 1 1 d . . . . .
H16 H 0.2247 -0.1783 0.2658 0.021 Uiso 1 1 calc R U . . .
C17 C 0.1476(4) -0.07074(16) 0.2753(2) 0.0146(7) Uani 1 1 d . . . . .
H17 H 0.0789 -0.0694 0.2112 0.018 Uiso 1 1 calc R U . . .
C18 C 0.2880(4) -0.05441(17) 0.0192(3) 0.0231(8) Uani 1 1 d . . . . .
H18A H 0.3158 -0.0792 0.0845 0.035 Uiso 1 1 calc R U . . .
H18B H 0.3800 -0.0514 -0.0094 0.035 Uiso 1 1 calc R U . . .
H18C H 0.2065 -0.0835 -0.0254 0.035 Uiso 1 1 calc R U . . .
C19 C 0.2288(4) 0.02378(18) 0.0315(3) 0.0173(7) Uani 1 1 d . . . . .
C20 C 0.2290(4) 0.07696(18) -0.0426(3) 0.0207(8) Uani 1 1 d . . . . .
H20 H 0.2710 0.0619 -0.0974 0.025 Uiso 1 1 calc R U . . .
C21 C 0.1729(4) 0.15038(17) -0.0436(3) 0.0171(7) Uani 1 1 d . . . . .
C22 C 0.1756(4) 0.20066(18) -0.1313(3) 0.0234(8) Uani 1 1 d . . . . .
H22A H 0.0705 0.2198 -0.1590 0.035 Uiso 1 1 calc R U . . .
H22B H 0.2117 0.1719 -0.1825 0.035 Uiso 1 1 calc R U . . .
H22C H 0.2464 0.2430 -0.1095 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0082(4) 0.21396(17) 0.1988(2) 0.0152(7) 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 C23 1.812(3) . ?
Rh1 O1 2.0361(19) . ?
Rh1 O2 2.075(2) . ?
Rh1 P1 2.2337(8) . ?
P1 C6 1.817(3) . ?
P1 C12 1.829(3) . ?
P1 C1 1.838(3) . ?
N1 C1 1.363(4) . ?
N1 C5 1.364(4) . ?
O1 C19 1.278(3) . ?
O2 C21 1.274(3) . ?
O3 C23 1.147(3) . ?
C1 C2 1.387(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.378(5) . ?
C4 C5 1.376(5) . ?
C6 C11 1.393(4) . ?
C6 C7 1.393(4) . ?
C7 C8 1.365(4) . ?
C8 C9 1.397(4) . ?
C9 C10 1.381(4) . ?
C10 C11 1.382(4) . ?
C12 C13 1.374(5) . ?
C12 C17 1.401(4) . ?
C13 C14 1.384(4) . ?
C14 C15 1.384(4) . ?
C15 C16 1.382(5) . ?
C16 C17 1.395(4) . ?
C18 C19 1.507(4) . ?
C19 C20 1.390(4) . ?
C20 C21 1.394(4) . ?
C21 C22 1.506(4) . ?

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
C23 Rh1 O1 177.45(12) . . ?
C23 Rh1 O2 93.54(11) . . ?
O1 Rh1 O2 88.50(8) . . ?
C23 Rh1 P1 85.33(9) . . ?
O1 Rh1 P1 92.66(6) . . ?
O2 Rh1 P1 178.47(6) . . ?
C6 P1 C12 104.68(15) . . ?
C6 P1 C1 104.07(13) . . ?
C12 P1 C1 103.57(13) . . ?
C6 P1 Rh1 112.20(10) . . ?
C12 P1 Rh1 116.86(10) . . ?
C1 P1 Rh1 114.14(11) . . ?
C1 N1 C5 117.2(3) . . ?
C19 O1 Rh1 127.3(2) . . ?
C21 O2 Rh1 126.6(2) . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 P1 114.6(2) . . ?
C2 C1 P1 123.4(2) . . ?
C3 C2 C1 119.5(3) . . ?
C4 C3 C2 119.1(3) . . ?
C5 C4 C3 119.2(3) . . ?
N1 C5 C4 123.0(3) . . ?
C11 C6 C7 119.0(3) . . ?
C11 C6 P1 123.5(2) . . ?
C7 C6 P1 117.4(2) . . ?
C8 C7 C6 120.7(3) . . ?
C7 C8 C9 120.4(3) . . ?
C10 C9 C8 119.1(3) . . ?
C9 C10 C11 120.7(3) . . ?
C10 C11 C6 120.0(3) . . ?
C13 C12 C17 120.3(3) . . ?
C13 C12 P1 121.1(2) . . ?
C17 C12 P1 118.6(3) . . ?
C12 C13 C14 119.9(3) . . ?
C15 C14 C13 120.5(3) . . ?
C16 C15 C14 120.0(3) . . ?
C15 C16 C17 120.1(3) . . ?
C16 C17 C12 119.2(3) . . ?
O1 C19 C20 126.1(3) . . ?
O1 C19 C18 114.8(3) . . ?
C20 C19 C18 119.2(3) . . ?
C19 C20 C21 125.8(3) . . ?
O2 C21 C20 125.7(3) . . ?
O2 C21 C22 114.7(3) . . ?
C20 C21 C22 119.6(3) . . ?
O3 C23 Rh1 178.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.5(5) . . . . ?
C5 N1 C1 P1 178.4(2) . . . . ?
C6 P1 C1 N1 78.1(3) . . . . ?
C12 P1 C1 N1 -172.7(2) . . . . ?
Rh1 P1 C1 N1 -44.5(3) . . . . ?
C6 P1 C1 C2 -103.0(3) . . . . ?
C12 P1 C1 C2 6.2(3) . . . . ?
Rh1 P1 C1 C2 134.4(2) . . . . ?
N1 C1 C2 C3 2.0(5) . . . . ?
P1 C1 C2 C3 -176.8(2) . . . . ?
C1 C2 C3 C4 -1.9(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C1 N1 C5 C4 -1.1(5) . . . . ?
C3 C4 C5 N1 1.2(5) . . . . ?
C12 P1 C6 C11 -100.8(3) . . . . ?
C1 P1 C6 C11 7.6(3) . . . . ?
Rh1 P1 C6 C11 131.5(2) . . . . ?
C12 P1 C6 C7 82.9(3) . . . . ?
C1 P1 C6 C7 -168.7(2) . . . . ?
Rh1 P1 C6 C7 -44.8(3) . . . . ?
C11 C6 C7 C8 -1.8(5) . . . . ?
P1 C6 C7 C8 174.7(3) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C6 -1.8(5) . . . . ?
C7 C6 C11 C10 2.7(5) . . . . ?
P1 C6 C11 C10 -173.5(3) . . . . ?
C6 P1 C12 C13 -4.9(3) . . . . ?
C1 P1 C12 C13 -113.7(2) . . . . ?
Rh1 P1 C12 C13 119.9(2) . . . . ?
C6 P1 C12 C17 175.5(2) . . . . ?
C1 P1 C12 C17 66.7(2) . . . . ?
Rh1 P1 C12 C17 -59.7(2) . . . . ?
C17 C12 C13 C14 -0.8(4) . . . . ?
P1 C12 C13 C14 179.6(2) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 C17 -1.2(4) . . . . ?
C15 C16 C17 C12 0.5(4) . . . . ?
C13 C12 C17 C16 0.6(4) . . . . ?
P1 C12 C17 C16 -179.8(2) . . . . ?
Rh1 O1 C19 C20 0.3(5) . . . . ?
Rh1 O1 C19 C18 -178.5(2) . . . . ?
O1 C19 C20 C21 -1.3(6) . . . . ?
C18 C19 C20 C21 177.5(3) . . . . ?
Rh1 O2 C21 C20 -1.2(5) . . . . ?
Rh1 O2 C21 C22 178.3(2) . . . . ?
C19 C20 C21 O2 1.8(6) . . . . ?
C19 C20 C21 C22 -177.7(3) . . . . ?

_refine_diff_density_max         0.833
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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_mo_LCAR358a_0m
_database_code_depnum_ccdc_archive 'CCDC 1874511'
_audit_update_record             
;
2018-10-22 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H31 F4 I N O2 P2 Rh'
_chemical_formula_weight         925.41
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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_H-M   P2(1)/n
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   10.9475(6)
_cell_length_b                   20.2025(11)
_cell_length_c                   16.5180(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.8406(13)
_cell_angle_gamma                90
_cell_volume                     3652.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      33.71

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.457
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            44533
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.593
_diffrn_reflns_theta_max         33.773
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14042
_reflns_number_gt                11408
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3 v2015.9-0'
_computing_cell_refinement       'Bruker APEX3 v2015.9-0'
_computing_data_reduction        'Bruker SAINT V8.35A'
_computing_structure_solution    'SHELXT V2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'XCIF, SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+1.2588P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14042
_refine_ls_number_parameters     517
_refine_ls_number_restraints     277
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
I1 I 0.29615(2) 0.22980(2) 0.32100(2) 0.01309(3) Uani 1 1 d . . . . .
Rh1 Rh 0.26770(2) 0.35821(2) 0.29567(2) 0.00907(3) Uani 1 1 d . . . . .
P1 P 0.05910(4) 0.35035(2) 0.29445(3) 0.01177(9) Uani 1 1 d . . . . .
P2 P 0.32341(4) 0.34879(2) 0.15640(3) 0.01113(9) Uani 1 1 d . . . . .
F1 F 0.36785(10) 0.39092(6) 0.50227(7) 0.0205(2) Uani 1 1 d . . . . .
F2 F 0.21496(12) 0.42372(7) 0.62093(7) 0.0266(3) Uani 1 1 d . . . . .
F3 F -0.02887(13) 0.42736(8) 0.59589(8) 0.0362(4) Uani 1 1 d . . . . .
F4 F -0.12644(11) 0.39786(7) 0.44891(8) 0.0301(3) Uani 1 1 d . . . . .
O1 O 0.44976(12) 0.37123(6) 0.32763(8) 0.0135(3) Uani 1 1 d . . . . .
O2 O 0.24348(12) 0.45815(6) 0.28338(8) 0.0138(3) Uani 1 1 d . . . . .
C1 C 0.07263(17) 0.37576(9) 0.39873(11) 0.0140(3) Uani 1 1 d . . . . .
C2 C 0.20055(17) 0.37418(8) 0.40961(11) 0.0125(3) Uani 1 1 d . . . . .
C3 C 0.24655(17) 0.39113(9) 0.48501(12) 0.0142(3) Uani 1 1 d . . . . .
C4 C 0.16938(19) 0.40878(9) 0.54704(12) 0.0177(4) Uani 1 1 d . . . . .
C5 C 0.04416(19) 0.41061(11) 0.53447(13) 0.0216(4) Uani 1 1 d . . . . .
C6 C -0.00472(18) 0.39446(10) 0.45985(13) 0.0192(4) Uani 1 1 d . . . . .
C7 C -0.02155(17) 0.27193(9) 0.28960(12) 0.0143(3) Uani 1 1 d . . . . .
C8 C -0.09757(19) 0.25127(10) 0.35149(13) 0.0211(4) Uani 1 1 d . . . . .
H8 H -0.1088 0.2787 0.3975 0.025 Uiso 1 1 calc R U . . .
C9 C -0.1573(2) 0.19039(11) 0.34615(14) 0.0277(5) Uani 1 1 d . . . . .
H9 H -0.2089 0.1764 0.3886 0.033 Uiso 1 1 calc R U . . .
C10 C -0.1413(2) 0.15041(10) 0.27916(14) 0.0255(5) Uani 1 1 d . . . . .
H10 H -0.1814 0.1088 0.2758 0.031 Uiso 1 1 calc R U . . .
C11 C -0.06682(18) 0.17095(10) 0.21693(14) 0.0207(4) Uani 1 1 d . . . . .
H11 H -0.0570 0.1437 0.1706 0.025 Uiso 1 1 calc R U . . .
C12 C -0.00660(17) 0.23113(9) 0.22224(13) 0.0172(4) Uani 1 1 d . . . . .
H12 H 0.0453 0.2447 0.1797 0.021 Uiso 1 1 calc R U . . .
C13 C -0.03459(17) 0.40807(9) 0.23626(12) 0.0147(3) Uani 1 1 d . . . . .
C14 C -0.1101(2) 0.38593(10) 0.17333(13) 0.0214(4) Uani 1 1 d . . . . .
H14 H -0.1174 0.3399 0.1628 0.026 Uiso 1 1 calc R U . . .
C15 C -0.1745(2) 0.43106(12) 0.12601(15) 0.0295(5) Uani 1 1 d . . . . .
H15 H -0.2265 0.4157 0.0835 0.035 Uiso 1 1 calc R U . . .
C16 C -0.1636(2) 0.49790(12) 0.14031(15) 0.0307(5) Uani 1 1 d . . . . .
H16 H -0.2065 0.5286 0.1069 0.037 Uiso 1 1 calc R U . . .
C17 C -0.0901(2) 0.52048(11) 0.20341(16) 0.0291(5) Uani 1 1 d . . . . .
H17 H -0.0836 0.5666 0.2137 0.035 Uiso 1 1 calc R U . . .
C18 C -0.0256(2) 0.47568(10) 0.25185(14) 0.0231(4) Uani 1 1 d . . . . .
H18 H 0.0243 0.4912 0.2954 0.028 Uiso 1 1 calc R U . . .
C19 C 0.21966(17) 0.30424(9) 0.08735(12) 0.0151(3) Uani 1 1 d . . . . .
C21 C 0.0464(2) 0.30058(12) 0.00057(16) 0.0311(5) Uani 1 1 d . . . . .
H21 H -0.0196 0.3229 -0.0256 0.037 Uiso 1 1 calc R U . . .
C20 C 0.12369(19) 0.33566(10) 0.04967(13) 0.0219(4) Uani 1 1 d . . . . .
H20 H 0.1110 0.3817 0.0577 0.026 Uiso 1 1 calc DR U . . .
C22 C 0.0613(2) 0.23349(11) -0.01223(14) 0.0246(4) Uani 1 1 d . . . . .
H22 H 0.0076 0.2101 -0.0477 0.030 Uiso 1 1 calc R U . . .
C23 C 0.1560(2) 0.20110(10) 0.02762(13) 0.0219(4) Uani 1 1 d . . . . .
H23 H 0.1661 0.1547 0.0209 0.026 Uiso 1 1 calc R U . . .
C24 C 0.23611(18) 0.23608(9) 0.07737(13) 0.0177(4) Uani 1 1 d . . . . .
H24 H 0.3015 0.2140 0.1044 0.021 Uiso 1 1 calc R U . . .
C25 C 0.46914(17) 0.31102(8) 0.13105(12) 0.0137(3) Uani 1 1 d . . . . .
C26 C 0.50005(18) 0.30565(9) 0.04976(12) 0.0169(4) Uani 1 1 d . . . . .
H26 H 0.4456 0.3216 0.0089 0.020 Uiso 1 1 calc R U . . .
C27 C 0.6102(2) 0.27707(10) 0.02826(13) 0.0205(4) Uani 1 1 d . . . . .
H27 H 0.6299 0.2727 -0.0273 0.025 Uiso 1 1 calc R U . . .
C28 C 0.69146(19) 0.25487(10) 0.08737(14) 0.0218(4) Uani 1 1 d . . . . .
H28 H 0.7677 0.2364 0.0726 0.026 Uiso 1 1 calc R U . . .
C29 C 0.66080(19) 0.25985(10) 0.16773(14) 0.0214(4) Uani 1 1 d . . . . .
H29 H 0.7161 0.2442 0.2083 0.026 Uiso 1 1 calc R U . . .
C30 C 0.54991(17) 0.28753(9) 0.19042(13) 0.0165(4) Uani 1 1 d . . . . .
H30 H 0.5295 0.2904 0.2460 0.020 Uiso 1 1 calc R U . . .
C31 C 0.3480(18) 0.4353(12) 0.1184(18) 0.0178(12) Uani 0.313(11) 1 d . U P A 1
C32 C 0.2485(11) 0.4770(5) 0.1122(7) 0.0225(11) Uani 0.313(11) 1 d . U P A 1
H32 H 0.1686 0.4614 0.1232 0.027 Uiso 0.313(11) 1 calc DR U P A 1
C33 C 0.2672(10) 0.5397(5) 0.0904(7) 0.0227(11) Uani 0.313(11) 1 d . U P A 1
H33 H 0.1992 0.5665 0.0756 0.027 Uiso 0.313(11) 1 calc R U P A 1
C34 C 0.3810(10) 0.5659(5) 0.0890(7) 0.0221(11) Uani 0.313(11) 1 d . U P A 1
H34 H 0.3916 0.6117 0.0784 0.027 Uiso 0.313(11) 1 calc R U P A 1
C35 C 0.4800(10) 0.5267(6) 0.1027(7) 0.0209(11) Uani 0.313(11) 1 d . U P A 1
H35 H 0.5597 0.5451 0.1002 0.025 Uiso 0.313(11) 1 calc R U P A 1
N1 N 0.4663(10) 0.4615(7) 0.1199(7) 0.0211(11) Uani 0.313(11) 1 d . U P A 1
C31' C 0.3344(7) 0.4320(5) 0.1163(7) 0.0150(8) Uani 0.687(11) 1 d . U P A 2
C32' C 0.4449(6) 0.4631(3) 0.1086(4) 0.0230(8) Uani 0.687(11) 1 d . U P A 2
H32' H 0.5183 0.4385 0.1151 0.028 Uiso 0.687(11) 1 calc R U P A 2
C33' C 0.4504(5) 0.5311(3) 0.0909(3) 0.0256(8) Uani 0.687(11) 1 d . U P A 2
H33' H 0.5270 0.5529 0.0872 0.031 Uiso 0.687(11) 1 calc R U P A 2
C34' C 0.3435(5) 0.5655(2) 0.0791(3) 0.0244(8) Uani 0.687(11) 1 d . U P A 2
H34' H 0.3450 0.6116 0.0673 0.029 Uiso 0.687(11) 1 calc R U P A 2
C35' C 0.2336(5) 0.5320(2) 0.0846(3) 0.0255(8) Uani 0.687(11) 1 d . U P A 2
H35' H 0.1594 0.5556 0.0762 0.031 Uiso 0.687(11) 1 calc R U P A 2
N1' N 0.2296(4) 0.46580(19) 0.1017(3) 0.0203(7) Uani 0.687(11) 1 d . U P A 2
C37 C 0.6343(2) 0.42529(11) 0.35759(17) 0.0326(6) Uani 1 1 d . . . . .
H37A H 0.6801 0.4441 0.3126 0.049 Uiso 1 1 calc R U . . .
H37B H 0.6598 0.3793 0.3664 0.049 Uiso 1 1 calc R U . . .
H37C H 0.6507 0.4511 0.4068 0.049 Uiso 1 1 calc R U . . .
C38 C 0.49967(17) 0.42731(9) 0.33763(12) 0.0166(4) Uani 1 1 d . . . . .
C39 C 0.44280(19) 0.48908(9) 0.33072(14) 0.0223(4) Uani 1 1 d . . . . .
H39 H 0.4906 0.5267 0.3451 0.027 Uiso 1 1 calc R U . . .
C40 C 0.32291(18) 0.50106(9) 0.30486(12) 0.0156(4) Uani 1 1 d . . . . .
C41 C 0.2789(2) 0.57153(9) 0.29959(14) 0.0229(4) Uani 1 1 d . . . . .
H41A H 0.3445 0.5997 0.2792 0.034 Uiso 1 1 calc R U . . .
H41B H 0.2554 0.5868 0.3535 0.034 Uiso 1 1 calc R U . . .
H41C H 0.2082 0.5740 0.2627 0.034 Uiso 1 1 calc R 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
I1 Rh1 2.6455(2) . ?
Rh1 O2 2.0460(12) . ?
Rh1 C2 2.0560(18) . ?
Rh1 O1 2.0711(13) . ?
Rh1 P1 2.2889(5) . ?
Rh1 P2 2.3962(5) . ?
P1 C1 1.8014(19) . ?
P1 C7 1.8149(18) . ?
P1 C13 1.8185(19) . ?
P2 C31' 1.812(10) . ?
P2 C25 1.8227(18) . ?
P2 C19 1.8338(19) . ?
P2 C31 1.88(2) . ?
F1 C3 1.354(2) . ?
F2 C4 1.346(2) . ?
F3 C5 1.344(2) . ?
F4 C6 1.344(2) . ?
O1 C38 1.268(2) . ?
O2 C40 1.274(2) . ?
C1 C6 1.380(3) . ?
C1 C2 1.410(3) . ?
C2 C3 1.380(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.384(3) . ?
C5 C6 1.376(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.396(3) . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 C18 1.393(3) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.369(3) . ?
C19 C24 1.399(3) . ?
C21 C20 1.362(3) . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 C30 1.394(3) . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.38(2) . ?
C31 N1 1.399(19) . ?
C32 C33 1.333(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.354(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.359(12) . ?
C34 H34 0.9500 . ?
C35 N1 1.356(16) . ?
C35 H35 0.9500 . ?
C31' C32' 1.370(9) . ?
C31' N1' 1.354(10) . ?
C32' C33' 1.406(8) . ?
C32' H32' 0.9500 . ?
C33' C34' 1.373(6) . ?
C33' H33' 0.9500 . ?
C34' C35' 1.385(5) . ?
C34' H34' 0.9500 . ?
C35' N1' 1.368(5) . ?
C35' H35' 0.9500 . ?
C37 C38 1.506(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.399(3) . ?
C39 C40 1.395(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.505(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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 C2 83.60(6) . . ?
O2 Rh1 O1 91.30(5) . . ?
C2 Rh1 O1 95.88(6) . . ?
O2 Rh1 P1 86.55(4) . . ?
C2 Rh1 P1 69.45(5) . . ?
O1 Rh1 P1 165.31(4) . . ?
O2 Rh1 P2 91.01(4) . . ?
C2 Rh1 P2 172.21(5) . . ?
O1 Rh1 P2 89.84(4) . . ?
P1 Rh1 P2 104.716(18) . . ?
O2 Rh1 I1 176.53(4) . . ?
C2 Rh1 I1 92.97(5) . . ?
O1 Rh1 I1 88.49(3) . . ?
P1 Rh1 I1 92.780(12) . . ?
P2 Rh1 I1 92.458(12) . . ?
C1 P1 C7 108.91(9) . . ?
C1 P1 C13 111.14(9) . . ?
C7 P1 C13 105.43(9) . . ?
C1 P1 Rh1 84.48(6) . . ?
C7 P1 Rh1 123.07(6) . . ?
C13 P1 Rh1 121.00(6) . . ?
C31' P2 C25 104.0(3) . . ?
C31' P2 C19 105.8(3) . . ?
C25 P2 C19 100.83(8) . . ?
C25 P2 C31 100.5(7) . . ?
C19 P2 C31 109.8(8) . . ?
C31' P2 Rh1 107.2(4) . . ?
C25 P2 Rh1 119.33(6) . . ?
C19 P2 Rh1 118.17(6) . . ?
C31 P2 Rh1 106.7(9) . . ?
C38 O1 Rh1 123.93(12) . . ?
C40 O2 Rh1 123.83(12) . . ?
C6 C1 C2 122.15(18) . . ?
C6 C1 P1 137.30(15) . . ?
C2 C1 P1 100.54(13) . . ?
C3 C2 C1 117.26(17) . . ?
C3 C2 Rh1 137.28(14) . . ?
C1 C2 Rh1 104.76(13) . . ?
F1 C3 C2 122.21(17) . . ?
F1 C3 C4 116.89(17) . . ?
C2 C3 C4 120.90(18) . . ?
F2 C4 C5 118.89(18) . . ?
F2 C4 C3 120.45(18) . . ?
C5 C4 C3 120.65(18) . . ?
F3 C5 C6 120.54(19) . . ?
F3 C5 C4 119.49(19) . . ?
C6 C5 C4 119.96(18) . . ?
F4 C6 C5 118.70(18) . . ?
F4 C6 C1 122.25(18) . . ?
C5 C6 C1 119.05(18) . . ?
C8 C7 C12 119.12(18) . . ?
C8 C7 P1 121.68(15) . . ?
C12 C7 P1 119.21(15) . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.10(19) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.49(19) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 C18 119.50(18) . . ?
C14 C13 P1 120.84(14) . . ?
C18 C13 P1 119.56(15) . . ?
C15 C14 C13 120.06(19) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C20 C19 C24 120.13(18) . . ?
C20 C19 P2 121.29(15) . . ?
C24 C19 P2 118.47(14) . . ?
C20 C21 C22 121.9(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C21 C22 C23 118.7(2) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 119.34(19) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
C26 C25 C30 119.39(17) . . ?
C26 C25 P2 118.66(14) . . ?
C30 C25 P2 121.95(14) . . ?
C27 C26 C25 120.20(19) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.38(19) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.48(19) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 120.9(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 119.58(19) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
C32 C31 N1 120.0(17) . . ?
C32 C31 P2 118.4(13) . . ?
N1 C31 P2 118.9(15) . . ?
C31 C32 C33 118.4(12) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C34 C33 C32 121.4(10) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 120.0(9) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
N1 C35 C34 120.7(9) . . ?
N1 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 N1 C31 118.0(13) . . ?
C32' C31' N1' 120.0(8) . . ?
C32' C31' P2 121.5(7) . . ?
N1' C31' P2 118.2(5) . . ?
C31' C32' C33' 120.5(6) . . ?
C31' C32' H32' 119.8 . . ?
C33' C32' H32' 119.8 . . ?
C34' C33' C32' 119.1(4) . . ?
C34' C33' H33' 120.5 . . ?
C32' C33' H33' 120.5 . . ?
C33' C34' C35' 118.8(4) . . ?
C33' C34' H34' 120.6 . . ?
C35' C34' H34' 120.6 . . ?
N1' C35' C34' 121.5(4) . . ?
N1' C35' H35' 119.2 . . ?
C34' C35' H35' 119.2 . . ?
C35' N1' C31' 120.0(5) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 126.61(18) . . ?
O1 C38 C37 115.03(17) . . ?
C39 C38 C37 118.36(18) . . ?
C40 C39 C38 126.53(18) . . ?
C40 C39 H39 116.7 . . ?
C38 C39 H39 116.7 . . ?
O2 C40 C39 127.02(17) . . ?
O2 C40 C41 114.26(17) . . ?
C39 C40 C41 118.72(17) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 P1 C1 C6 -65.1(2) . . . . ?
C13 P1 C1 C6 50.6(2) . . . . ?
Rh1 P1 C1 C6 171.8(2) . . . . ?
C7 P1 C1 C2 116.04(13) . . . . ?
C13 P1 C1 C2 -128.23(12) . . . . ?
Rh1 P1 C1 C2 -7.07(11) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
P1 C1 C2 C3 -179.82(14) . . . . ?
C6 C1 C2 Rh1 -170.97(16) . . . . ?
P1 C1 C2 Rh1 8.11(12) . . . . ?
C1 C2 C3 F1 179.59(16) . . . . ?
Rh1 C2 C3 F1 -11.8(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
Rh1 C2 C3 C4 168.77(15) . . . . ?
F1 C3 C4 F2 -1.1(3) . . . . ?
C2 C3 C4 F2 178.42(17) . . . . ?
F1 C3 C4 C5 179.68(18) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
F2 C4 C5 F3 0.2(3) . . . . ?
C3 C4 C5 F3 179.45(19) . . . . ?
F2 C4 C5 C6 -178.92(19) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
F3 C5 C6 F4 2.1(3) . . . . ?
C4 C5 C6 F4 -178.76(19) . . . . ?
F3 C5 C6 C1 -178.26(19) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C2 C1 C6 F4 178.01(18) . . . . ?
P1 C1 C6 F4 -0.7(4) . . . . ?
C2 C1 C6 C5 -1.6(3) . . . . ?
P1 C1 C6 C5 179.74(17) . . . . ?
C1 P1 C7 C8 22.19(19) . . . . ?
C13 P1 C7 C8 -97.15(18) . . . . ?
Rh1 P1 C7 C8 118.03(16) . . . . ?
C1 P1 C7 C12 -157.54(15) . . . . ?
C13 P1 C7 C12 83.12(17) . . . . ?
Rh1 P1 C7 C12 -61.70(17) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
P1 C7 C8 C9 -179.38(17) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C10 C11 C12 C7 -0.9(3) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
P1 C7 C12 C11 179.89(15) . . . . ?
C1 P1 C13 C14 -145.54(17) . . . . ?
C7 P1 C13 C14 -27.68(19) . . . . ?
Rh1 P1 C13 C14 118.03(16) . . . . ?
C1 P1 C13 C18 38.09(19) . . . . ?
C7 P1 C13 C18 155.94(17) . . . . ?
Rh1 P1 C13 C18 -58.34(19) . . . . ?
C18 C13 C14 C15 0.8(3) . . . . ?
P1 C13 C14 C15 -175.57(18) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C14 C15 C16 C17 -1.5(4) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C16 C17 C18 C13 0.5(4) . . . . ?
C14 C13 C18 C17 -1.3(3) . . . . ?
P1 C13 C18 C17 175.10(18) . . . . ?
C31' P2 C19 C20 -33.8(4) . . . . ?
C25 P2 C19 C20 -141.89(17) . . . . ?
C31 P2 C19 C20 -36.4(8) . . . . ?
Rh1 P2 C19 C20 86.19(18) . . . . ?
C31' P2 C19 C24 149.9(4) . . . . ?
C25 P2 C19 C24 41.83(17) . . . . ?
C31 P2 C19 C24 147.3(8) . . . . ?
Rh1 P2 C19 C24 -90.10(15) . . . . ?
C22 C21 C20 C19 0.5(4) . . . . ?
C24 C19 C20 C21 -1.9(3) . . . . ?
P2 C19 C20 C21 -178.13(18) . . . . ?
C20 C21 C22 C23 1.5(4) . . . . ?
C21 C22 C23 C24 -1.9(3) . . . . ?
C22 C23 C24 C19 0.5(3) . . . . ?
C20 C19 C24 C23 1.4(3) . . . . ?
P2 C19 C24 C23 177.75(16) . . . . ?
C31' P2 C25 C26 -60.9(4) . . . . ?
C19 P2 C25 C26 48.54(16) . . . . ?
C31 P2 C25 C26 -64.2(9) . . . . ?
Rh1 P2 C25 C26 179.75(12) . . . . ?
C31' P2 C25 C30 119.1(4) . . . . ?
C19 P2 C25 C30 -131.46(16) . . . . ?
C31 P2 C25 C30 115.8(9) . . . . ?
Rh1 P2 C25 C30 -0.25(18) . . . . ?
C30 C25 C26 C27 0.1(3) . . . . ?
P2 C25 C26 C27 -179.88(15) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
C26 C27 C28 C29 1.7(3) . . . . ?
C27 C28 C29 C30 -0.7(3) . . . . ?
C28 C29 C30 C25 -0.5(3) . . . . ?
C26 C25 C30 C29 0.8(3) . . . . ?
P2 C25 C30 C29 -179.20(15) . . . . ?
C25 P2 C31 C32 167.6(17) . . . . ?
C19 P2 C31 C32 62(2) . . . . ?
Rh1 P2 C31 C32 -67.2(19) . . . . ?
C25 P2 C31 N1 -31(2) . . . . ?
C19 P2 C31 N1 -136.5(17) . . . . ?
Rh1 P2 C31 N1 94.3(19) . . . . ?
N1 C31 C32 C33 14(3) . . . . ?
P2 C31 C32 C33 175.6(13) . . . . ?
C31 C32 C33 C34 -12(2) . . . . ?
C32 C33 C34 C35 6.1(17) . . . . ?
C33 C34 C35 N1 -1.6(17) . . . . ?
C34 C35 N1 C31 4(2) . . . . ?
C32 C31 N1 C35 -10(3) . . . . ?
P2 C31 N1 C35 -171.2(13) . . . . ?
C25 P2 C31' C32' -27.6(9) . . . . ?
C19 P2 C31' C32' -133.4(8) . . . . ?
Rh1 P2 C31' C32' 99.7(8) . . . . ?
C25 P2 C31' N1' 158.9(7) . . . . ?
C19 P2 C31' N1' 53.2(8) . . . . ?
Rh1 P2 C31' N1' -73.8(8) . . . . ?
N1' C31' C32' C33' 4.4(13) . . . . ?
P2 C31' C32' C33' -168.9(6) . . . . ?
C31' C32' C33' C34' -2.0(9) . . . . ?
C32' C33' C34' C35' -0.3(7) . . . . ?
C33' C34' C35' N1' 0.2(7) . . . . ?
C34' C35' N1' C31' 2.2(8) . . . . ?
C32' C31' N1' C35' -4.5(12) . . . . ?
P2 C31' N1' C35' 169.0(5) . . . . ?
Rh1 O1 C38 C39 1.2(3) . . . . ?
Rh1 O1 C38 C37 -177.72(15) . . . . ?
O1 C38 C39 C40 -5.8(4) . . . . ?
C37 C38 C39 C40 173.1(2) . . . . ?
Rh1 O2 C40 C39 8.2(3) . . . . ?
Rh1 O2 C40 C41 -172.76(13) . . . . ?
C38 C39 C40 O2 0.5(4) . . . . ?
C38 C39 C40 C41 -178.6(2) . . . . ?

_refine_diff_density_max         0.690
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.118
####################################################################### 
# 
# 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_mo_LCAR132yp_05
_database_code_depnum_ccdc_archive 'CCDC 1874510'
_audit_update_record             
;
2018-10-22 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H17 F4 I O3 P Rh'
_chemical_formula_weight         690.16
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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_H-M   P2(1)/n
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   9.3666(3)
_cell_length_b                   16.2246(5)
_cell_length_c                   15.3879(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.1649(8)
_cell_angle_gamma                90
_cell_volume                     2314.78(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7145
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      31.74

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.198
_shelx_estimated_absorpt_T_min   0.610
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   
; 
 TWINABS Version 2008/0 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            12706
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.404
_diffrn_reflns_theta_max         32.593
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12706
_reflns_number_gt                11223
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;


_computing_data_collection       'Bruker APEX3 v2015.9-0'
_computing_cell_refinement       'Bruker APEX3 v2015.9-0'
_computing_data_reduction        'Bruker SAINT V8.35A'
_computing_structure_solution    'SHELXT V2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'XCIF, SHELXL-2014/7 (Sheldrick, 2014)'


_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+1.4382P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12706
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.52892(2) 0.86559(2) 0.85212(2) 0.00890(5) Uani 1 1 d . . . . .
I1 I 0.43048(2) 0.92372(2) 1.08028(2) 0.01511(5) Uani 1 1 d . . . . .
P1 P 0.63924(7) 0.79218(4) 0.96599(4) 0.00898(12) Uani 1 1 d . . . . .
O1 O 0.3365(2) 0.81722(13) 0.87369(14) 0.0152(4) Uani 1 1 d . . . . .
O2 O 0.4207(2) 0.93086(13) 0.74786(13) 0.0137(4) Uani 1 1 d . . . . .
O3 O 0.8094(2) 0.91933(14) 0.80319(14) 0.0191(4) Uani 1 1 d . . . . .
C1 C 0.4997(3) 0.74447(16) 1.02371(17) 0.0105(5) Uani 1 1 d . . . . .
C2 C 0.4682(3) 0.66079(16) 1.02012(18) 0.0112(5) Uani 1 1 d . . . . .
C3 C 0.3558(3) 0.62676(16) 1.05814(18) 0.0128(5) Uani 1 1 d . . . . .
C4 C 0.2673(3) 0.67710(17) 1.09857(18) 0.0122(5) Uani 1 1 d . . . . .
C5 C 0.2931(3) 0.76077(17) 1.10102(17) 0.0125(5) Uani 1 1 d . . . . .
C6 C 0.4084(3) 0.79533(16) 1.06637(18) 0.0121(5) Uani 1 1 d . . . . .
C7 C 0.7574(3) 0.84100(16) 1.05606(17) 0.0106(5) Uani 1 1 d . . . . .
C8 C 0.7747(3) 0.80708(17) 1.14030(19) 0.0139(5) Uani 1 1 d . . . . .
H8 H 0.7235 0.7586 1.1515 0.017 Uiso 1 1 calc R U . . .
C9 C 0.8666(3) 0.84428(19) 1.20762(19) 0.0171(6) Uani 1 1 d . . . . .
H9 H 0.8786 0.8210 1.2649 0.021 Uiso 1 1 calc R U . . .
C10 C 0.9416(3) 0.91580(19) 1.1915(2) 0.0172(6) Uani 1 1 d . . . . .
H10 H 1.0036 0.9417 1.2377 0.021 Uiso 1 1 calc R U . . .
C11 C 0.9248(3) 0.94873(19) 1.1077(2) 0.0169(6) Uani 1 1 d . . . . .
H11 H 0.9769 0.9969 1.0965 0.020 Uiso 1 1 calc R U . . .
C12 C 0.8329(3) 0.91226(17) 1.04002(19) 0.0130(5) Uani 1 1 d . . . . .
H12 H 0.8213 0.9357 0.9829 0.016 Uiso 1 1 calc R U . . .
C13 C 0.7508(3) 0.70840(16) 0.93326(17) 0.0097(5) Uani 1 1 d . . . . .
C14 C 0.8599(3) 0.67052(16) 0.99094(18) 0.0120(5) Uani 1 1 d . . . . .
H14 H 0.8821 0.6900 1.0495 0.014 Uiso 1 1 calc R U . . .
C15 C 0.9362(3) 0.60449(17) 0.9629(2) 0.0144(5) Uani 1 1 d . . . . .
H15 H 1.0102 0.5790 1.0025 0.017 Uiso 1 1 calc R U . . .
C16 C 0.9047(3) 0.57551(17) 0.8774(2) 0.0148(5) Uani 1 1 d . . . . .
H16 H 0.9552 0.5294 0.8589 0.018 Uiso 1 1 calc R U . . .
C17 C 0.7994(3) 0.61412(17) 0.81898(19) 0.0147(5) Uani 1 1 d . . . . .
H17 H 0.7792 0.5952 0.7601 0.018 Uiso 1 1 calc R U . . .
C18 C 0.7231(3) 0.68079(17) 0.84660(18) 0.0133(5) Uani 1 1 d . . . . .
H18 H 0.6520 0.7076 0.8062 0.016 Uiso 1 1 calc R U . . .
C19 C 0.0913(4) 0.7843(2) 0.8628(3) 0.0312(8) Uani 1 1 d . . . . .
H19A H 0.1144 0.7253 0.8651 0.047 Uiso 1 1 calc R U . . .
H19B H 0.0015 0.7933 0.8228 0.047 Uiso 1 1 calc R U . . .
H19C H 0.0796 0.8037 0.9216 0.047 Uiso 1 1 calc R U . . .
C20 C 0.2119(3) 0.83115(18) 0.8302(2) 0.0163(5) Uani 1 1 d . . . . .
C21 C 0.1822(3) 0.88443(18) 0.7593(2) 0.0155(5) Uani 1 1 d . . . . .
H21 H 0.0844 0.8893 0.7330 0.019 Uiso 1 1 calc R U . . .
C22 C 0.2847(3) 0.93171(17) 0.72322(18) 0.0121(5) Uani 1 1 d . . . . .
C23 C 0.2345(3) 0.9888(2) 0.64804(19) 0.0188(6) Uani 1 1 d . . . . .
H23A H 0.2734 1.0441 0.6616 0.028 Uiso 1 1 calc R U . . .
H23B H 0.1289 0.9910 0.6388 0.028 Uiso 1 1 calc R U . . .
H23C H 0.2686 0.9683 0.5947 0.028 Uiso 1 1 calc R U . . .
C24 C 0.7020(3) 0.89919(17) 0.82490(18) 0.0125(5) Uani 1 1 d . . . . .
F1 F 0.5433(2) 0.60721(10) 0.97787(13) 0.0190(4) Uani 1 1 d . . . . .
F2 F 0.3334(2) 0.54538(10) 1.05511(12) 0.0196(4) Uani 1 1 d . . . . .
F3 F 0.15670(18) 0.64570(11) 1.13384(11) 0.0163(3) Uani 1 1 d . . . . .
F4 F 0.19926(19) 0.80816(11) 1.13707(12) 0.0187(4) 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 C24 1.815(3) . ?
Rh1 O1 2.036(2) . ?
Rh1 O2 2.064(2) . ?
Rh1 P1 2.2455(7) . ?
I1 C6 2.101(3) . ?
P1 C7 1.827(3) . ?
P1 C13 1.828(3) . ?
P1 C1 1.851(3) . ?
O1 C20 1.281(3) . ?
O2 C22 1.277(3) . ?
O3 C24 1.151(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.415(4) . ?
C2 F1 1.343(3) . ?
C2 C3 1.390(4) . ?
C3 F2 1.337(3) . ?
C3 C4 1.374(4) . ?
C4 F3 1.337(3) . ?
C4 C5 1.379(4) . ?
C5 F4 1.345(3) . ?
C5 C6 1.389(4) . ?
C7 C12 1.395(4) . ?
C7 C8 1.396(4) . ?
C8 C9 1.388(4) . ?
C9 C10 1.397(4) . ?
C10 C11 1.384(4) . ?
C11 C12 1.386(4) . ?
C13 C18 1.396(4) . ?
C13 C14 1.397(4) . ?
C14 C15 1.389(4) . ?
C15 C16 1.390(4) . ?
C16 C17 1.386(4) . ?
C17 C18 1.396(4) . ?
C19 C20 1.506(4) . ?
C20 C21 1.389(4) . ?
C21 C22 1.403(4) . ?
C22 C23 1.504(4) . ?

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
C24 Rh1 O1 173.71(11) . . ?
C24 Rh1 O2 91.30(10) . . ?
O1 Rh1 O2 88.64(8) . . ?
C24 Rh1 P1 90.70(9) . . ?
O1 Rh1 P1 89.33(6) . . ?
O2 Rh1 P1 177.95(6) . . ?
C7 P1 C13 102.88(12) . . ?
C7 P1 C1 102.14(12) . . ?
C13 P1 C1 106.93(12) . . ?
C7 P1 Rh1 121.61(9) . . ?
C13 P1 Rh1 113.39(9) . . ?
C1 P1 Rh1 108.56(9) . . ?
C20 O1 Rh1 127.51(19) . . ?
C22 O2 Rh1 126.54(18) . . ?
C2 C1 C6 116.7(2) . . ?
C2 C1 P1 123.4(2) . . ?
C6 C1 P1 119.6(2) . . ?
F1 C2 C1 122.0(2) . . ?
F1 C2 C3 115.3(2) . . ?
C1 C2 C3 122.7(3) . . ?
F2 C3 C4 120.1(2) . . ?
F2 C3 C2 120.1(2) . . ?
C4 C3 C2 119.8(3) . . ?
F3 C4 C3 120.6(2) . . ?
F3 C4 C5 120.5(2) . . ?
C3 C4 C5 118.9(3) . . ?
F4 C5 C4 116.9(2) . . ?
F4 C5 C6 121.1(2) . . ?
C4 C5 C6 122.0(3) . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 I1 115.59(19) . . ?
C1 C6 I1 124.6(2) . . ?
C12 C7 C8 119.7(3) . . ?
C12 C7 P1 119.5(2) . . ?
C8 C7 P1 120.7(2) . . ?
C9 C8 C7 119.9(3) . . ?
C8 C9 C10 120.2(3) . . ?
C11 C10 C9 119.5(3) . . ?
C10 C11 C12 120.8(3) . . ?
C11 C12 C7 119.8(3) . . ?
C18 C13 C14 119.0(2) . . ?
C18 C13 P1 117.8(2) . . ?
C14 C13 P1 123.2(2) . . ?
C15 C14 C13 120.3(3) . . ?
C14 C15 C16 120.4(3) . . ?
C17 C16 C15 119.8(3) . . ?
C16 C17 C18 120.1(3) . . ?
C17 C18 C13 120.4(3) . . ?
O1 C20 C21 125.9(3) . . ?
O1 C20 C19 114.1(3) . . ?
C21 C20 C19 120.0(3) . . ?
C20 C21 C22 125.4(3) . . ?
O2 C22 C21 125.9(3) . . ?
O2 C22 C23 115.1(3) . . ?
C21 C22 C23 119.0(3) . . ?
O3 C24 Rh1 176.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 P1 C1 C2 -122.7(2) . . . . ?
C13 P1 C1 C2 -15.0(3) . . . . ?
Rh1 P1 C1 C2 107.7(2) . . . . ?
C7 P1 C1 C6 64.4(2) . . . . ?
C13 P1 C1 C6 172.1(2) . . . . ?
Rh1 P1 C1 C6 -65.2(2) . . . . ?
C6 C1 C2 F1 176.9(2) . . . . ?
P1 C1 C2 F1 3.8(4) . . . . ?
C6 C1 C2 C3 -1.8(4) . . . . ?
P1 C1 C2 C3 -174.9(2) . . . . ?
F1 C2 C3 F2 3.5(4) . . . . ?
C1 C2 C3 F2 -177.8(3) . . . . ?
F1 C2 C3 C4 -176.3(2) . . . . ?
C1 C2 C3 C4 2.4(4) . . . . ?
F2 C3 C4 F3 -1.2(4) . . . . ?
C2 C3 C4 F3 178.6(2) . . . . ?
F2 C3 C4 C5 179.8(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
F3 C4 C5 F4 -2.5(4) . . . . ?
C3 C4 C5 F4 176.6(2) . . . . ?
F3 C4 C5 C6 178.9(2) . . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
F4 C5 C6 C1 -175.8(2) . . . . ?
C4 C5 C6 C1 2.7(4) . . . . ?
F4 C5 C6 I1 3.0(3) . . . . ?
C4 C5 C6 I1 -178.4(2) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
P1 C1 C6 C5 172.6(2) . . . . ?
C2 C1 C6 I1 -179.5(2) . . . . ?
P1 C1 C6 I1 -6.1(3) . . . . ?
C13 P1 C7 C12 99.1(2) . . . . ?
C1 P1 C7 C12 -150.1(2) . . . . ?
Rh1 P1 C7 C12 -29.2(3) . . . . ?
C13 P1 C7 C8 -79.9(2) . . . . ?
C1 P1 C7 C8 30.9(3) . . . . ?
Rh1 P1 C7 C8 151.82(19) . . . . ?
C12 C7 C8 C9 0.0(4) . . . . ?
P1 C7 C8 C9 179.0(2) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C9 C10 C11 C12 1.0(5) . . . . ?
C10 C11 C12 C7 -0.7(4) . . . . ?
C8 C7 C12 C11 0.2(4) . . . . ?
P1 C7 C12 C11 -178.8(2) . . . . ?
C7 P1 C13 C18 -153.3(2) . . . . ?
C1 P1 C13 C18 99.6(2) . . . . ?
Rh1 P1 C13 C18 -20.0(2) . . . . ?
C7 P1 C13 C14 27.6(3) . . . . ?
C1 P1 C13 C14 -79.5(2) . . . . ?
Rh1 P1 C13 C14 160.8(2) . . . . ?
C18 C13 C14 C15 -2.2(4) . . . . ?
P1 C13 C14 C15 176.9(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 1.8(4) . . . . ?
C15 C16 C17 C18 -1.4(4) . . . . ?
C16 C17 C18 C13 -0.8(4) . . . . ?
C14 C13 C18 C17 2.6(4) . . . . ?
P1 C13 C18 C17 -176.5(2) . . . . ?
Rh1 O1 C20 C21 -1.5(5) . . . . ?
Rh1 O1 C20 C19 179.2(2) . . . . ?
O1 C20 C21 C22 0.4(5) . . . . ?
C19 C20 C21 C22 179.6(3) . . . . ?
Rh1 O2 C22 C21 -4.0(4) . . . . ?
Rh1 O2 C22 C23 176.66(18) . . . . ?
C20 C21 C22 O2 2.6(5) . . . . ?
C20 C21 C22 C23 -178.0(3) . . . . ?

_refine_diff_density_max         1.211
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.132
####################################################################### 
# 
# 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_mo_LCAR619_0m
_database_code_depnum_ccdc_archive 'CCDC 1874513'
_audit_update_record             
;
2018-10-22 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H28 Cl4.83 F4 I1.17 N O0 P2 Rh'
_chemical_formula_weight         1046.88
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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_H-M   P2(1)/c
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   14.169(3)
_cell_length_b                   17.588(2)
_cell_length_c                   15.870(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.695(5)
_cell_angle_gamma                90
_cell_volume                     3807.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    683
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      20.66

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.868
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            23227
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.493
_diffrn_reflns_theta_max         24.640
_diffrn_reflns_theta_full        24.640
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             6238
_reflns_number_gt                4429
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3 v2015.9-0'
_computing_cell_refinement       'Bruker APEX3 v2015.9-0'
_computing_data_reduction        'Bruker SAINT V8.35A'
_computing_structure_solution    'SHELXT V2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'XCIF, SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+9.4256P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6238
_refine_ls_number_parameters     470
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
I2 I 0.78212(4) -0.01871(3) 0.96212(3) 0.02848(17) Uani 1 1 d . . . . .
Rh1 Rh 0.72430(4) 0.10130(3) 0.86196(4) 0.01564(16) Uani 1 1 d D . . . .
I1 I 0.6625(12) 0.2147(8) 0.7598(11) 0.021(2) Uani 0.166(3) 1 d D U P A 1
Cl1 Cl 0.6756(9) 0.2049(5) 0.7666(8) 0.0205(15) Uani 0.834(3) 1 d D U P A 2
P1 P 0.77473(13) 0.19068(10) 0.97530(13) 0.0183(4) Uani 1 1 d . . . . .
P2 P 0.67509(13) 0.02330(10) 0.73957(12) 0.0181(4) Uani 1 1 d . . . . .
N1 N 0.6108(4) 0.1249(3) 0.9267(4) 0.0210(14) Uani 1 1 d . . . . .
C1 C 0.6485(5) 0.1819(4) 0.9827(5) 0.0182(16) Uani 1 1 d . . . . .
C2 C 0.5941(5) 0.2194(4) 1.0302(5) 0.0230(17) Uani 1 1 d . . . . .
H2 H 0.6209 0.2609 1.0674 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4981(5) 0.1942(4) 1.0216(5) 0.0244(18) Uani 1 1 d . . . . .
H3 H 0.4581 0.2188 1.0526 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4626(5) 0.1341(4) 0.9684(5) 0.0264(18) Uani 1 1 d . . . . .
H4 H 0.3987 0.1152 0.9641 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5197(5) 0.1006(4) 0.9207(5) 0.0211(17) Uani 1 1 d . . . . .
H5 H 0.4938 0.0593 0.8829 0.025 Uiso 1 1 calc R U . . .
C6 C 0.8581(5) 0.1710(4) 1.0819(5) 0.0188(16) Uani 1 1 d . . . . .
C7 C 0.8447(5) 0.2031(4) 1.1577(5) 0.0257(18) Uani 1 1 d . . . . .
H7 H 0.7896 0.2348 1.1542 0.031 Uiso 1 1 calc R U . . .
C8 C 0.9103(5) 0.1896(4) 1.2381(5) 0.0250(18) Uani 1 1 d . . . . .
H8 H 0.8994 0.2109 1.2897 0.030 Uiso 1 1 calc R U . . .
C9 C 0.9916(5) 0.1450(4) 1.2431(5) 0.0297(19) Uani 1 1 d . . . . .
H9 H 1.0374 0.1357 1.2980 0.036 Uiso 1 1 calc R U . . .
C10 C 1.0061(6) 0.1141(4) 1.1675(5) 0.0308(19) Uani 1 1 d . . . . .
H10 H 1.0627 0.0838 1.1712 0.037 Uiso 1 1 calc R U . . .
C11 C 0.9411(5) 0.1258(4) 1.0876(5) 0.0262(18) Uani 1 1 d . . . . .
H11 H 0.9520 0.1036 1.0364 0.031 Uiso 1 1 calc R U . . .
C12 C 0.7959(5) 0.2905(4) 0.9581(4) 0.0206(16) Uani 1 1 d . . . . .
C13 C 0.7196(5) 0.3387(4) 0.9180(5) 0.0251(18) Uani 1 1 d . . . . .
H13 H 0.6545 0.3196 0.9003 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7374(5) 0.4150(4) 0.9034(5) 0.0259(18) Uani 1 1 d . . . . .
H14 H 0.6846 0.4480 0.8769 0.031 Uiso 1 1 calc R U . . .
C15 C 0.8321(6) 0.4420(4) 0.9278(5) 0.0272(18) Uani 1 1 d . . . . .
H15 H 0.8448 0.4940 0.9186 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9079(6) 0.3942(4) 0.9651(5) 0.0289(19) Uani 1 1 d . . . . .
H16 H 0.9732 0.4130 0.9800 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8909(5) 0.3183(4) 0.9816(5) 0.0230(17) Uani 1 1 d . . . . .
H17 H 0.9440 0.2859 1.0087 0.028 Uiso 1 1 calc R U . . .
C18 C 0.7964(5) 0.0407(4) 0.7304(5) 0.0189(16) Uani 1 1 d . . . . .
C19 C 0.8321(5) 0.0865(4) 0.8032(5) 0.0197(16) Uani 1 1 d . . . . .
C20 C 0.9262(5) 0.1148(4) 0.8203(5) 0.0226(17) Uani 1 1 d . . . . .
C21 C 0.9834(5) 0.0952(4) 0.7661(6) 0.0289(19) Uani 1 1 d . . . . .
C22 C 0.9499(5) 0.0496(4) 0.6951(5) 0.0287(19) Uani 1 1 d . . . . .
C23 C 0.8542(5) 0.0217(4) 0.6757(5) 0.0239(17) Uani 1 1 d . . . . .
C24 C 0.5813(5) 0.0585(4) 0.6461(5) 0.0207(16) Uani 1 1 d . . . . .
C25 C 0.5972(5) 0.0682(4) 0.5640(5) 0.0211(17) Uani 1 1 d . . . . .
H25 H 0.6596 0.0571 0.5556 0.025 Uiso 1 1 calc R U . . .
C26 C 0.5225(5) 0.0941(4) 0.4950(5) 0.0246(17) Uani 1 1 d . . . . .
H26 H 0.5333 0.0998 0.4388 0.030 Uiso 1 1 calc R U . . .
C27 C 0.4322(5) 0.1118(4) 0.5069(5) 0.0269(18) Uani 1 1 d . . . . .
H27 H 0.3813 0.1304 0.4594 0.032 Uiso 1 1 calc R U . . .
C28 C 0.4159(6) 0.1023(4) 0.5879(5) 0.0293(19) Uani 1 1 d . . . . .
H28 H 0.3534 0.1137 0.5962 0.035 Uiso 1 1 calc R U . . .
C29 C 0.4903(5) 0.0763(4) 0.6569(5) 0.0243(17) Uani 1 1 d . . . . .
H29 H 0.4790 0.0706 0.7129 0.029 Uiso 1 1 calc R U . . .
C30 C 0.6514(5) -0.0772(4) 0.7413(5) 0.0195(16) Uani 1 1 d . U . . .
C31 C 0.7145(6) -0.1333(4) 0.7274(5) 0.0287(19) Uani 1 1 d . . . . .
H31 H 0.7755 -0.1193 0.7178 0.034 Uiso 1 1 calc R U . . .
C32 C 0.6899(6) -0.2091(4) 0.7272(5) 0.033(2) Uani 1 1 d . . . . .
H32 H 0.7335 -0.2467 0.7170 0.040 Uiso 1 1 calc R U . . .
C33 C 0.6028(7) -0.2303(5) 0.7418(5) 0.039(2) Uani 1 1 d . . . . .
H33 H 0.5856 -0.2826 0.7407 0.047 Uiso 1 1 calc R U . . .
C34 C 0.5391(6) -0.1752(5) 0.7583(5) 0.036(2) Uani 1 1 d . . . . .
H34 H 0.4796 -0.1898 0.7704 0.044 Uiso 1 1 calc R U . . .
C35 C 0.5630(6) -0.1003(4) 0.7568(5) 0.0314(19) Uani 1 1 d . . . . .
H35 H 0.5188 -0.0629 0.7666 0.038 Uiso 1 1 calc R U . . .
F1 F 0.9654(3) 0.1605(2) 0.8895(3) 0.0275(10) Uani 1 1 d . . . . .
F2 F 1.0762(3) 0.1219(3) 0.7830(3) 0.0396(12) Uani 1 1 d . . . . .
F3 F 1.0090(3) 0.0291(3) 0.6455(3) 0.0372(12) Uani 1 1 d . . . . .
F4 F 0.8224(3) -0.0251(2) 0.6066(3) 0.0291(10) Uani 1 1 d . . . . .
C1S C 0.7556(5) 0.4905(4) 0.6986(5) 0.0274(18) Uani 1 1 d . . . . .
H1SA H 0.7850 0.5034 0.6504 0.033 Uiso 1 1 calc R U . . .
H1SB H 0.8052 0.4625 0.7439 0.033 Uiso 1 1 calc R U . . .
Cl1S Cl 0.65211(14) 0.43246(11) 0.65808(14) 0.0367(5) Uani 1 1 d . . . . .
Cl2S Cl 0.72312(14) 0.57463(11) 0.74395(14) 0.0330(5) Uani 1 1 d . . . . .
C1T C 0.8283(6) -0.2252(5) 0.9588(6) 0.038(2) Uani 1 1 d . . . . .
H1TA H 0.7837 -0.1924 0.9149 0.045 Uiso 1 1 calc R U . . .
H1TB H 0.8910 -0.1976 0.9812 0.045 Uiso 1 1 calc R U . . .
Cl1T Cl 0.84987(16) -0.30935(13) 0.90839(17) 0.0499(6) Uani 1 1 d . . . . .
Cl2T Cl 0.77634(19) -0.24215(15) 1.04575(18) 0.0607(7) 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
I2 Rh1 2.6360(8) . ?
Rh1 C19 2.009(7) . ?
Rh1 N1 2.170(5) . ?
Rh1 P2 2.3255(19) . ?
Rh1 Cl1 2.349(7) . ?
Rh1 P1 2.3498(19) . ?
Rh1 I1 2.570(10) . ?
P1 C12 1.814(7) . ?
P1 C6 1.816(7) . ?
P1 C1 1.830(7) . ?
P2 C18 1.790(7) . ?
P2 C30 1.801(7) . ?
P2 C24 1.811(7) . ?
N1 C5 1.338(8) . ?
N1 C1 1.350(9) . ?
C1 C2 1.383(9) . ?
C2 C3 1.403(9) . ?
C3 C4 1.362(10) . ?
C4 C5 1.380(10) . ?
C6 C7 1.388(10) . ?
C6 C11 1.402(10) . ?
C7 C8 1.380(10) . ?
C8 C9 1.379(10) . ?
C9 C10 1.382(11) . ?
C10 C11 1.367(10) . ?
C12 C17 1.385(9) . ?
C12 C13 1.385(10) . ?
C13 C14 1.398(10) . ?
C14 C15 1.376(10) . ?
C15 C16 1.366(10) . ?
C16 C17 1.394(10) . ?
C18 C23 1.386(9) . ?
C18 C19 1.388(10) . ?
C19 C20 1.380(9) . ?
C20 F1 1.352(8) . ?
C20 C21 1.376(10) . ?
C21 F2 1.352(8) . ?
C21 C22 1.361(11) . ?
C22 F3 1.343(7) . ?
C22 C23 1.396(10) . ?
C23 F4 1.347(8) . ?
C24 C29 1.382(9) . ?
C24 C25 1.392(10) . ?
C25 C26 1.378(10) . ?
C26 C27 1.379(10) . ?
C27 C28 1.375(11) . ?
C28 C29 1.378(10) . ?
C30 C31 1.389(10) . ?
C30 C35 1.400(10) . ?
C31 C32 1.377(10) . ?
C32 C33 1.366(11) . ?
C33 C34 1.397(11) . ?
C34 C35 1.362(10) . ?
C1S Cl1S 1.760(7) . ?
C1S Cl2S 1.760(7) . ?
C1T Cl1T 1.748(8) . ?
C1T Cl2T 1.756(8) . ?

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
C19 Rh1 N1 176.3(2) . . ?
C19 Rh1 P2 68.3(2) . . ?
N1 Rh1 P2 114.52(17) . . ?
C19 Rh1 Cl1 85.9(4) . . ?
N1 Rh1 Cl1 91.7(4) . . ?
P2 Rh1 Cl1 87.1(3) . . ?
C19 Rh1 P1 109.3(2) . . ?
N1 Rh1 P1 67.70(16) . . ?
P2 Rh1 P1 173.91(7) . . ?
Cl1 Rh1 P1 87.1(3) . . ?
C19 Rh1 I1 88.8(5) . . ?
N1 Rh1 I1 88.9(5) . . ?
P2 Rh1 I1 87.5(4) . . ?
P1 Rh1 I1 86.8(4) . . ?
C19 Rh1 I2 91.42(19) . . ?
N1 Rh1 I2 91.00(15) . . ?
P2 Rh1 I2 90.30(5) . . ?
Cl1 Rh1 I2 176.8(3) . . ?
P1 Rh1 I2 95.37(5) . . ?
I1 Rh1 I2 177.5(4) . . ?
C12 P1 C6 103.4(3) . . ?
C12 P1 C1 107.2(3) . . ?
C6 P1 C1 108.9(3) . . ?
C12 P1 Rh1 124.1(2) . . ?
C6 P1 Rh1 124.9(2) . . ?
C1 P1 Rh1 83.8(2) . . ?
C18 P2 C30 110.9(3) . . ?
C18 P2 C24 112.5(3) . . ?
C30 P2 C24 104.4(3) . . ?
C18 P2 Rh1 83.7(2) . . ?
C30 P2 Rh1 125.5(2) . . ?
C24 P2 Rh1 118.1(2) . . ?
C5 N1 C1 119.1(6) . . ?
C5 N1 Rh1 136.8(5) . . ?
C1 N1 Rh1 104.0(4) . . ?
N1 C1 C2 122.2(6) . . ?
N1 C1 P1 103.9(5) . . ?
C2 C1 P1 133.9(6) . . ?
C1 C2 C3 117.7(7) . . ?
C4 C3 C2 119.5(6) . . ?
C3 C4 C5 119.9(7) . . ?
N1 C5 C4 121.5(7) . . ?
C7 C6 C11 119.0(7) . . ?
C7 C6 P1 121.5(5) . . ?
C11 C6 P1 119.4(5) . . ?
C8 C7 C6 121.0(7) . . ?
C9 C8 C7 119.6(7) . . ?
C8 C9 C10 119.5(7) . . ?
C11 C10 C9 121.6(7) . . ?
C10 C11 C6 119.2(7) . . ?
C17 C12 C13 119.2(7) . . ?
C17 C12 P1 119.3(5) . . ?
C13 C12 P1 121.4(5) . . ?
C12 C13 C14 120.7(7) . . ?
C15 C14 C13 119.4(7) . . ?
C16 C15 C14 120.1(7) . . ?
C15 C16 C17 121.0(7) . . ?
C12 C17 C16 119.5(7) . . ?
C23 C18 C19 121.2(6) . . ?
C23 C18 P2 138.9(6) . . ?
C19 C18 P2 99.9(5) . . ?
C20 C19 C18 119.2(6) . . ?
C20 C19 Rh1 132.6(6) . . ?
C18 C19 Rh1 108.1(5) . . ?
F1 C20 C21 118.3(6) . . ?
F1 C20 C19 122.5(6) . . ?
C21 C20 C19 119.2(7) . . ?
F2 C21 C22 118.1(6) . . ?
F2 C21 C20 119.7(7) . . ?
C22 C21 C20 122.2(7) . . ?
F3 C22 C21 120.7(7) . . ?
F3 C22 C23 119.9(7) . . ?
C21 C22 C23 119.4(6) . . ?
F4 C23 C18 122.2(6) . . ?
F4 C23 C22 119.0(6) . . ?
C18 C23 C22 118.8(7) . . ?
C29 C24 C25 118.7(7) . . ?
C29 C24 P2 118.6(5) . . ?
C25 C24 P2 122.7(5) . . ?
C26 C25 C24 120.1(7) . . ?
C25 C26 C27 120.5(7) . . ?
C28 C27 C26 119.9(7) . . ?
C27 C28 C29 119.8(7) . . ?
C28 C29 C24 121.1(7) . . ?
C31 C30 C35 117.8(7) . . ?
C31 C30 P2 124.4(6) . . ?
C35 C30 P2 117.8(5) . . ?
C32 C31 C30 120.9(7) . . ?
C33 C32 C31 120.3(7) . . ?
C32 C33 C34 120.0(7) . . ?
C35 C34 C33 119.4(8) . . ?
C34 C35 C30 121.5(7) . . ?
Cl1S C1S Cl2S 110.7(4) . . ?
Cl1T C1T Cl2T 112.2(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -4.4(10) . . . . ?
Rh1 N1 C1 C2 172.8(6) . . . . ?
C5 N1 C1 P1 175.7(5) . . . . ?
Rh1 N1 C1 P1 -7.1(5) . . . . ?
C12 P1 C1 N1 130.3(5) . . . . ?
C6 P1 C1 N1 -118.4(5) . . . . ?
Rh1 P1 C1 N1 6.4(4) . . . . ?
C12 P1 C1 C2 -49.6(8) . . . . ?
C6 P1 C1 C2 61.7(8) . . . . ?
Rh1 P1 C1 C2 -173.4(7) . . . . ?
N1 C1 C2 C3 2.9(11) . . . . ?
P1 C1 C2 C3 -177.2(6) . . . . ?
C1 C2 C3 C4 0.7(11) . . . . ?
C2 C3 C4 C5 -2.7(11) . . . . ?
C1 N1 C5 C4 2.3(10) . . . . ?
Rh1 N1 C5 C4 -173.7(5) . . . . ?
C3 C4 C5 N1 1.3(11) . . . . ?
C12 P1 C6 C7 67.4(6) . . . . ?
C1 P1 C6 C7 -46.4(7) . . . . ?
Rh1 P1 C6 C7 -142.1(5) . . . . ?
C12 P1 C6 C11 -108.9(6) . . . . ?
C1 P1 C6 C11 137.3(6) . . . . ?
Rh1 P1 C6 C11 41.5(6) . . . . ?
C11 C6 C7 C8 -1.6(11) . . . . ?
P1 C6 C7 C8 -178.0(5) . . . . ?
C6 C7 C8 C9 1.6(11) . . . . ?
C7 C8 C9 C10 -0.4(11) . . . . ?
C8 C9 C10 C11 -0.7(12) . . . . ?
C9 C10 C11 C6 0.6(11) . . . . ?
C7 C6 C11 C10 0.5(11) . . . . ?
P1 C6 C11 C10 176.9(6) . . . . ?
C6 P1 C12 C17 41.4(6) . . . . ?
C1 P1 C12 C17 156.4(6) . . . . ?
Rh1 P1 C12 C17 -109.4(5) . . . . ?
C6 P1 C12 C13 -141.9(6) . . . . ?
C1 P1 C12 C13 -26.9(7) . . . . ?
Rh1 P1 C12 C13 67.3(6) . . . . ?
C17 C12 C13 C14 -1.8(11) . . . . ?
P1 C12 C13 C14 -178.5(6) . . . . ?
C12 C13 C14 C15 1.2(11) . . . . ?
C13 C14 C15 C16 0.7(11) . . . . ?
C14 C15 C16 C17 -1.9(11) . . . . ?
C13 C12 C17 C16 0.5(10) . . . . ?
P1 C12 C17 C16 177.3(5) . . . . ?
C15 C16 C17 C12 1.3(11) . . . . ?
C30 P2 C18 C23 55.2(9) . . . . ?
C24 P2 C18 C23 -61.3(9) . . . . ?
Rh1 P2 C18 C23 -179.1(8) . . . . ?
C30 P2 C18 C19 -124.7(5) . . . . ?
C24 P2 C18 C19 118.8(5) . . . . ?
Rh1 P2 C18 C19 1.1(4) . . . . ?
C23 C18 C19 C20 1.4(10) . . . . ?
P2 C18 C19 C20 -178.8(6) . . . . ?
C23 C18 C19 Rh1 178.8(5) . . . . ?
P2 C18 C19 Rh1 -1.3(5) . . . . ?
C18 C19 C20 F1 179.3(6) . . . . ?
Rh1 C19 C20 F1 2.5(11) . . . . ?
C18 C19 C20 C21 -1.8(10) . . . . ?
Rh1 C19 C20 C21 -178.6(6) . . . . ?
F1 C20 C21 F2 -0.2(10) . . . . ?
C19 C20 C21 F2 -179.1(6) . . . . ?
F1 C20 C21 C22 180.0(7) . . . . ?
C19 C20 C21 C22 1.0(12) . . . . ?
F2 C21 C22 F3 2.8(11) . . . . ?
C20 C21 C22 F3 -177.3(7) . . . . ?
F2 C21 C22 C23 -179.5(6) . . . . ?
C20 C21 C22 C23 0.3(12) . . . . ?
C19 C18 C23 F4 177.4(6) . . . . ?
P2 C18 C23 F4 -2.4(12) . . . . ?
C19 C18 C23 C22 0.0(11) . . . . ?
P2 C18 C23 C22 -179.8(6) . . . . ?
F3 C22 C23 F4 -0.7(10) . . . . ?
C21 C22 C23 F4 -178.3(7) . . . . ?
F3 C22 C23 C18 176.8(6) . . . . ?
C21 C22 C23 C18 -0.8(11) . . . . ?
C18 P2 C24 C29 -155.2(5) . . . . ?
C30 P2 C24 C29 84.5(6) . . . . ?
Rh1 P2 C24 C29 -60.3(6) . . . . ?
C18 P2 C24 C25 24.7(7) . . . . ?
C30 P2 C24 C25 -95.6(6) . . . . ?
Rh1 P2 C24 C25 119.6(5) . . . . ?
C29 C24 C25 C26 -1.1(10) . . . . ?
P2 C24 C25 C26 179.0(5) . . . . ?
C24 C25 C26 C27 1.2(10) . . . . ?
C25 C26 C27 C28 -1.1(10) . . . . ?
C26 C27 C28 C29 1.0(11) . . . . ?
C27 C28 C29 C24 -0.9(11) . . . . ?
C25 C24 C29 C28 0.9(11) . . . . ?
P2 C24 C29 C28 -179.1(6) . . . . ?
C18 P2 C30 C31 -6.8(7) . . . . ?
C24 P2 C30 C31 114.6(7) . . . . ?
Rh1 P2 C30 C31 -104.1(6) . . . . ?
C18 P2 C30 C35 173.9(6) . . . . ?
C24 P2 C30 C35 -64.7(6) . . . . ?
Rh1 P2 C30 C35 76.6(6) . . . . ?
C35 C30 C31 C32 1.2(11) . . . . ?
P2 C30 C31 C32 -178.1(6) . . . . ?
C30 C31 C32 C33 -0.7(12) . . . . ?
C31 C32 C33 C34 -1.0(13) . . . . ?
C32 C33 C34 C35 2.2(13) . . . . ?
C33 C34 C35 C30 -1.6(13) . . . . ?
C31 C30 C35 C34 0.0(12) . . . . ?
P2 C30 C35 C34 179.3(6) . . . . ?

_refine_diff_density_max         1.245
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.145
####################################################################### 
# 
# 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_mo_LCAR724c_0m_5
_database_code_depnum_ccdc_archive 'CCDC 1874508'
_audit_update_record             
;
2018-10-22 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H34 B Cl2 F8 I N P2 Rh'
_chemical_formula_weight         1090.17
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'
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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_space_group_IT_number           2
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7054(7)
_cell_length_b                   17.7900(10)
_cell_length_c                   19.4855(11)
_cell_angle_alpha                75.0400(10)
_cell_angle_beta                 70.3040(10)
_cell_angle_gamma                78.7840(10)
_cell_volume                     4291.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8516
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      30.27

_exptl_crystal_description       PLATE
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.384
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_process_details   
; 
 TWINABS Version 2008/0 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            34956
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.193
_diffrn_reflns_theta_max         31.715
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             34956
_reflns_number_gt                24291
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;


_computing_data_collection       'Bruker APEX3 v2015.9-0'
_computing_cell_refinement       'Bruker APEX3 v2015.9-0'
_computing_data_reduction        'Bruker SAINT V8.35A'
_computing_structure_solution    'SHELXT V2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'XCIF, SHELXL-2014/7 (Sheldrick, 2014)'



_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         34956
_refine_ls_number_parameters     1270
_refine_ls_number_restraints     719
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1352
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1A C 0.6466(4) 0.3154(3) 1.0209(3) 0.0153(9) Uani 1 1 d . . . . .
N1A N 0.5658(3) 0.2761(2) 1.0371(2) 0.0168(9) Uani 1 1 d . . . . .
F1A F 0.2717(2) 0.37403(16) 0.97000(18) 0.0270(7) Uani 1 1 d . . . . .
P1A P 0.74615(9) 0.30957(7) 0.93074(7) 0.0139(2) Uani 1 1 d . . . . .
Rh1A Rh 0.69577(3) 0.28896(2) 0.83457(2) 0.01447(8) Uani 1 1 d . . . . .
I1A I 0.50194(2) 0.37730(2) 0.86766(2) 0.01795(7) Uani 1 1 d . . . . .
C2A C 0.4886(4) 0.2817(3) 1.1012(3) 0.0224(11) Uani 1 1 d . . . . .
H2A H 0.4308 0.2533 1.1139 0.027 Uiso 1 1 calc R U . . .
F2A F 0.1567(2) 0.25822(18) 1.0553(2) 0.0360(9) Uani 1 1 d . . . . .
P2A P 0.61202(10) 0.18071(7) 0.90240(7) 0.0164(3) Uani 1 1 d . . . . .
C3A C 0.4889(4) 0.3267(3) 1.1496(3) 0.0236(11) Uani 1 1 d . . . . .
H3A H 0.4322 0.3296 1.1937 0.028 Uiso 1 1 calc R U . . .
F3A F 0.2419(2) 0.10677(17) 1.0635(2) 0.0351(9) Uani 1 1 d . . . . .
C4A C 0.5740(4) 0.3677(3) 1.1323(3) 0.0209(11) Uani 1 1 d . . . . .
H4A H 0.5771 0.3990 1.1642 0.025 Uiso 1 1 calc R U . . .
F4A F 0.4443(2) 0.07107(15) 0.99274(18) 0.0261(7) Uani 1 1 d . . . . .
C5A C 0.6527(4) 0.3610(3) 1.0681(3) 0.0199(10) Uani 1 1 d . . . . .
H5A H 0.7123 0.3875 1.0551 0.024 Uiso 1 1 calc R U . . .
C6A C 0.8557(4) 0.2444(3) 0.9547(3) 0.0169(10) Uani 1 1 d . . . . .
C7A C 0.8650(4) 0.2254(3) 1.0272(3) 0.0228(11) Uani 1 1 d . . . . .
H7A H 0.8107 0.2441 1.0665 0.027 Uiso 1 1 calc R U . . .
C8A C 0.9532(4) 0.1795(3) 1.0414(3) 0.0274(12) Uani 1 1 d . . . . .
H8A H 0.9586 0.1664 1.0906 0.033 Uiso 1 1 calc R U . . .
C9A C 1.0331(4) 0.1527(3) 0.9845(3) 0.0230(12) Uani 1 1 d . . . . .
H9A H 1.0938 0.1221 0.9944 0.028 Uiso 1 1 calc R U . . .
C10A C 1.0247(4) 0.1706(3) 0.9126(3) 0.0213(11) Uani 1 1 d . . . . .
H10A H 1.0795 0.1519 0.8735 0.026 Uiso 1 1 calc R U . . .
C11A C 0.9366(4) 0.2156(3) 0.8981(3) 0.0177(10) Uani 1 1 d . . . . .
H11A H 0.9310 0.2270 0.8491 0.021 Uiso 1 1 calc R U . . .
C12A C 0.7911(4) 0.4067(3) 0.9071(3) 0.0170(10) Uani 1 1 d . . . . .
C13A C 0.8945(4) 0.4173(3) 0.8916(3) 0.0184(10) Uani 1 1 d . . . . .
H13A H 0.9460 0.3730 0.8923 0.022 Uiso 1 1 calc R U . . .
C14A C 0.9235(4) 0.4920(3) 0.8750(3) 0.0213(11) Uani 1 1 d . . . . .
H14A H 0.9948 0.4986 0.8637 0.026 Uiso 1 1 calc R U . . .
C15A C 0.8489(4) 0.5574(3) 0.8747(3) 0.0233(11) Uani 1 1 d . . . . .
H15A H 0.8688 0.6084 0.8643 0.028 Uiso 1 1 calc R U . . .
C16A C 0.7447(4) 0.5475(3) 0.8899(3) 0.0247(12) Uani 1 1 d . . . . .
H16A H 0.6932 0.5918 0.8901 0.030 Uiso 1 1 calc R U . . .
C17A C 0.7164(4) 0.4731(3) 0.9046(3) 0.0211(11) Uani 1 1 d . . . . .
H17A H 0.6457 0.4668 0.9130 0.025 Uiso 1 1 calc R U . . .
C18A C 0.4708(4) 0.2052(3) 0.9469(3) 0.0188(10) Uani 1 1 d . . . . .
C19A C 0.4231(4) 0.2827(3) 0.9395(3) 0.0169(10) Uani 1 1 d . . . . .
C20A C 0.3188(4) 0.2996(3) 0.9760(3) 0.0219(11) Uani 1 1 d . . . . .
C21A C 0.2578(4) 0.2412(3) 1.0194(3) 0.0247(12) Uani 1 1 d . . . . .
C22A C 0.3022(4) 0.1635(3) 1.0237(3) 0.0275(13) Uani 1 1 d . . . . .
C23A C 0.4059(4) 0.1472(3) 0.9876(3) 0.0224(11) Uani 1 1 d . . . . .
C24A C 0.6041(4) 0.1162(3) 0.8448(3) 0.0239(12) Uani 1 1 d . . . . .
C25A C 0.6717(5) 0.0473(3) 0.8371(3) 0.0280(12) Uani 1 1 d . . . . .
H25A H 0.7207 0.0307 0.8644 0.034 Uiso 1 1 calc R U . . .
C26A C 0.6667(6) 0.0028(3) 0.7890(4) 0.0431(18) Uani 1 1 d . . . . .
H26A H 0.7121 -0.0446 0.7846 0.052 Uiso 1 1 calc R U . . .
C27A C 0.5991(6) 0.0255(4) 0.7486(3) 0.0452(18) Uani 1 1 d . . . . .
H27A H 0.5971 -0.0057 0.7163 0.054 Uiso 1 1 calc R U . . .
C28A C 0.5328(6) 0.0943(4) 0.7547(3) 0.0456(18) Uani 1 1 d . . . . .
H28A H 0.4859 0.1110 0.7258 0.055 Uiso 1 1 calc R U . . .
C29A C 0.5344(5) 0.1394(3) 0.8029(3) 0.0311(13) Uani 1 1 d . . . . .
H29A H 0.4878 0.1863 0.8074 0.037 Uiso 1 1 calc R U . . .
C30A C 0.6657(4) 0.1149(3) 0.9734(3) 0.0174(10) Uani 1 1 d . . . . .
C31A C 0.7730(4) 0.0910(3) 0.9479(3) 0.0211(11) Uani 1 1 d . . . . .
H31A H 0.8112 0.1084 0.8973 0.025 Uiso 1 1 calc R U . . .
C32A C 0.8233(4) 0.0418(3) 0.9968(3) 0.0267(12) Uani 1 1 d . . . . .
H32A H 0.8959 0.0250 0.9792 0.032 Uiso 1 1 calc R U . . .
C33A C 0.7687(4) 0.0172(3) 1.0709(3) 0.0272(12) Uani 1 1 d . . . . .
H33A H 0.8031 -0.0164 1.1044 0.033 Uiso 1 1 calc R U . . .
C34A C 0.6624(4) 0.0422(3) 1.0958(3) 0.0259(12) Uani 1 1 d . . . . .
H34A H 0.6247 0.0258 1.1468 0.031 Uiso 1 1 calc R U . . .
C35A C 0.6105(4) 0.0905(3) 1.0479(3) 0.0205(11) Uani 1 1 d . . . . .
H35A H 0.5379 0.1069 1.0657 0.025 Uiso 1 1 calc R U . . .
C36A C 0.7838(4) 0.2311(3) 0.7425(3) 0.0206(11) Uani 1 1 d . . . . .
H36A H 0.7932 0.1729 0.7483 0.025 Uiso 1 1 calc R U . . .
C37A C 0.6956(4) 0.2786(3) 0.7267(3) 0.0206(11) Uani 1 1 d . . . . .
H37A H 0.6386 0.2570 0.7194 0.025 Uiso 1 1 calc R U . . .
C38A C 0.7338(4) 0.3581(3) 0.6815(3) 0.0208(11) Uani 1 1 d . . . . .
H38A H 0.6885 0.3943 0.6530 0.025 Uiso 1 1 calc R U . . .
C39A C 0.8457(4) 0.3306(3) 0.6364(3) 0.0258(12) Uani 1 1 d . . . . .
H39A H 0.8887 0.3743 0.6104 0.031 Uiso 1 1 calc R U . . .
H39B H 0.8471 0.2991 0.6008 0.031 Uiso 1 1 calc R U . . .
C40A C 0.8755(4) 0.2799(3) 0.7063(3) 0.0215(11) Uani 1 1 d . . . . .
H40A H 0.9476 0.2515 0.6985 0.026 Uiso 1 1 calc R U . . .
C41A C 0.8415(4) 0.3396(3) 0.7563(3) 0.0203(11) Uani 1 1 d . . . . .
H41A H 0.8917 0.3572 0.7744 0.024 Uiso 1 1 calc R U . . .
C42A C 0.7566(4) 0.3884(3) 0.7412(3) 0.0204(11) Uani 1 1 d . . . . .
H42A H 0.7407 0.4445 0.7459 0.024 Uiso 1 1 calc R U . . .
C1B C 0.1726(3) 0.8383(2) 0.4850(3) 0.0132(9) Uani 1 1 d . . . . .
N1B N 0.0916(3) 0.7970(2) 0.5253(2) 0.0163(8) Uani 1 1 d . . . . .
F1B F -0.2037(2) 0.87310(19) 0.6888(2) 0.0348(8) Uani 1 1 d . . . . .
P1B P 0.27149(9) 0.82922(7) 0.53202(7) 0.0131(2) Uani 1 1 d . . . . .
Rh1B Rh 0.22187(3) 0.80526(2) 0.66196(2) 0.01212(8) Uani 1 1 d . . . . .
I1B I 0.02207(2) 0.88445(2) 0.68475(2) 0.01921(8) Uani 1 1 d . . . . .
C2B C 0.0148(4) 0.8031(3) 0.4961(3) 0.0205(11) Uani 1 1 d . . . . .
H2B H -0.0422 0.7740 0.5240 0.025 Uiso 1 1 calc R U . . .
F2B F -0.3062(2) 0.7546(2) 0.7000(2) 0.0447(10) Uani 1 1 d . . . . .
P2B P 0.14747(9) 0.69324(7) 0.68021(7) 0.0138(2) Uani 1 1 d . . . . .
C3B C 0.0131(4) 0.8499(3) 0.4270(3) 0.0207(11) Uani 1 1 d . . . . .
H3B H -0.0442 0.8537 0.4087 0.025 Uiso 1 1 calc R U . . .
F3B F -0.2061(2) 0.6051(2) 0.7093(2) 0.0382(9) Uani 1 1 d . . . . .
C4B C 0.0984(4) 0.8909(3) 0.3856(3) 0.0209(11) Uani 1 1 d . . . . .
H4B H 0.1012 0.9226 0.3377 0.025 Uiso 1 1 calc R U . . .
F4B F -0.0055(2) 0.57727(16) 0.70377(17) 0.0261(7) Uani 1 1 d . . . . .
C5B C 0.1782(4) 0.8849(3) 0.4149(3) 0.0190(10) Uani 1 1 d . . . . .
H5B H 0.2370 0.9125 0.3874 0.023 Uiso 1 1 calc R U . . .
C6B C 0.3803(4) 0.7625(3) 0.4876(3) 0.0147(10) Uani 1 1 d . . . . .
C7B C 0.3902(4) 0.7434(3) 0.4207(3) 0.0215(11) Uani 1 1 d . . . . .
H7B H 0.3375 0.7638 0.3971 0.026 Uiso 1 1 calc R U . . .
C8B C 0.4766(4) 0.6946(3) 0.3880(3) 0.0271(12) Uani 1 1 d . . . . .
H8B H 0.4824 0.6818 0.3423 0.033 Uiso 1 1 calc R U . . .
C9B C 0.5537(4) 0.6649(3) 0.4217(3) 0.0235(12) Uani 1 1 d . . . . .
H9B H 0.6132 0.6324 0.3988 0.028 Uiso 1 1 calc R U . . .
C10B C 0.5444(4) 0.6827(3) 0.4893(3) 0.0216(11) Uani 1 1 d . . . . .
H10B H 0.5969 0.6618 0.5131 0.026 Uiso 1 1 calc R U . . .
C11B C 0.4578(3) 0.7313(3) 0.5219(3) 0.0180(10) Uani 1 1 d . . . . .
H11B H 0.4513 0.7433 0.5681 0.022 Uiso 1 1 calc R U . . .
C12B C 0.3186(4) 0.9253(3) 0.4902(3) 0.0165(10) Uani 1 1 d . . . . .
C13B C 0.4210(4) 0.9344(3) 0.4478(3) 0.0193(10) Uani 1 1 d . . . . .
H13B H 0.4701 0.8897 0.4385 0.023 Uiso 1 1 calc R U . . .
C14B C 0.4520(4) 1.0095(3) 0.4186(3) 0.0252(12) Uani 1 1 d . . . . .
H14B H 0.5223 1.0153 0.3894 0.030 Uiso 1 1 calc R U . . .
C15B C 0.3823(4) 1.0753(3) 0.4315(3) 0.0283(13) Uani 1 1 d . . . . .
H15B H 0.4043 1.1260 0.4115 0.034 Uiso 1 1 calc R U . . .
C16B C 0.2796(4) 1.0663(3) 0.4740(4) 0.0321(14) Uani 1 1 d . . . . .
H16B H 0.2308 1.1114 0.4822 0.038 Uiso 1 1 calc R U . . .
C17B C 0.2473(4) 0.9920(3) 0.5046(3) 0.0263(12) Uani 1 1 d . . . . .
H17B H 0.1775 0.9865 0.5352 0.032 Uiso 1 1 calc R U . . .
C18B C 0.0068(4) 0.7123(3) 0.6884(3) 0.0167(10) Uani 1 1 d . . . . .
C19B C -0.0469(4) 0.7868(3) 0.6872(3) 0.0175(10) Uani 1 1 d . . . . .
C20B C -0.2039(4) 0.7403(4) 0.6973(3) 0.0294(13) Uani 1 1 d . . . . .
C21B C -0.1508(4) 0.7999(3) 0.6908(3) 0.0244(12) Uani 1 1 d . . . . .
C22B C -0.1532(4) 0.6647(3) 0.7011(3) 0.0280(13) Uani 1 1 d . . . . .
C23B C -0.0501(4) 0.6519(3) 0.6973(3) 0.0224(11) Uani 1 1 d . . . . .
C24B C 0.1400(4) 0.6298(3) 0.7723(3) 0.0150(10) Uani 1 1 d . . . . .
C25B C 0.0721(4) 0.6572(3) 0.8349(3) 0.0188(10) Uani 1 1 d . . . . .
H25B H 0.0274 0.7047 0.8283 0.023 Uiso 1 1 calc R U . . .
C26B C 0.0687(4) 0.6158(3) 0.9070(3) 0.0220(11) Uani 1 1 d . . . . .
H26B H 0.0211 0.6346 0.9489 0.026 Uiso 1 1 calc R U . . .
C27B C 0.1350(4) 0.5473(3) 0.9171(3) 0.0256(12) Uani 1 1 d . . . . .
H27B H 0.1342 0.5192 0.9659 0.031 Uiso 1 1 calc R U . . .
C28B C 0.2037(4) 0.5199(3) 0.8542(3) 0.0271(12) Uani 1 1 d . . . . .
H28B H 0.2493 0.4728 0.8606 0.033 Uiso 1 1 calc R U . . .
C29B C 0.2055(4) 0.5607(3) 0.7831(3) 0.0222(11) Uani 1 1 d . . . . .
H29B H 0.2520 0.5413 0.7411 0.027 Uiso 1 1 calc R U . . .
C30B C 0.2076(4) 0.6297(3) 0.6145(3) 0.0158(10) Uani 1 1 d . . . . .
C31B C 0.1605(4) 0.6127(3) 0.5675(3) 0.0169(10) Uani 1 1 d . . . . .
H31B H 0.0910 0.6348 0.5692 0.020 Uiso 1 1 calc R U . . .
C32B C 0.2147(4) 0.5637(3) 0.5185(3) 0.0216(11) Uani 1 1 d . . . . .
H32B H 0.1821 0.5520 0.4872 0.026 Uiso 1 1 calc R U . . .
C33B C 0.3175(4) 0.5315(3) 0.5152(3) 0.0219(11) Uani 1 1 d . . . . .
H33B H 0.3544 0.4977 0.4818 0.026 Uiso 1 1 calc R U . . .
C34B C 0.3648(4) 0.5486(3) 0.5599(3) 0.0180(10) Uani 1 1 d . . . . .
H34B H 0.4345 0.5264 0.5573 0.022 Uiso 1 1 calc R U . . .
C35B C 0.3124(4) 0.5979(3) 0.6091(3) 0.0174(10) Uani 1 1 d . . . . .
H35B H 0.3467 0.6103 0.6390 0.021 Uiso 1 1 calc R U . . .
C36B C 0.2193(4) 0.7963(3) 0.7759(3) 0.0184(10) Uani 1 1 d . . . . .
H36B H 0.1619 0.7750 0.8203 0.022 Uiso 1 1 calc R U . . .
C37B C 0.3087(4) 0.7487(3) 0.7414(3) 0.0170(10) Uani 1 1 d . . . . .
H37B H 0.3190 0.6905 0.7590 0.020 Uiso 1 1 calc R U . . .
C38B C 0.3989(4) 0.7989(3) 0.7107(3) 0.0163(10) Uani 1 1 d . . . . .
H38B H 0.4713 0.7708 0.6982 0.020 Uiso 1 1 calc R U . . .
C39B C 0.3702(4) 0.8503(3) 0.7690(3) 0.0184(10) Uani 1 1 d . . . . .
H39C H 0.4128 0.8943 0.7528 0.022 Uiso 1 1 calc R U . . .
H39D H 0.3725 0.8198 0.8188 0.022 Uiso 1 1 calc R U . . .
C40B C 0.2575(4) 0.8768(3) 0.7647(3) 0.0183(10) Uani 1 1 d . . . . .
H40B H 0.2122 0.9134 0.7971 0.022 Uiso 1 1 calc R U . . .
C41B C 0.2791(4) 0.9053(3) 0.6800(3) 0.0172(10) Uani 1 1 d . . . . .
H41B H 0.2625 0.9610 0.6559 0.021 Uiso 1 1 calc R U . . .
C42B C 0.3659(4) 0.8560(3) 0.6471(3) 0.0162(10) Uani 1 1 d . . . . .
H42B H 0.4164 0.8736 0.5971 0.019 Uiso 1 1 calc R U . . .
C1S C 0.8136(10) 0.6265(6) 0.5020(9) 0.031(3) Uani 0.416(8) 1 d D U P A 1
H1SA H 0.7525 0.6237 0.5474 0.037 Uiso 0.416(8) 1 calc R U P A 1
H1SB H 0.8049 0.5942 0.4705 0.037 Uiso 0.416(8) 1 calc R U P A 1
Cl1S Cl 0.9282(9) 0.5899(6) 0.5270(6) 0.0367(17) Uani 0.416(8) 1 d D U P A 1
Cl2S Cl 0.8199(5) 0.7243(3) 0.4529(5) 0.068(2) Uani 0.416(8) 1 d D U P A 1
C1S' C 0.7945(9) 0.6197(5) 0.5409(10) 0.070(5) Uani 0.584(8) 1 d D U P A 2
H1SX H 0.7432 0.6032 0.5902 0.084 Uiso 0.584(8) 1 calc R U P A 2
H1SY H 0.7783 0.5987 0.5042 0.084 Uiso 0.584(8) 1 calc R U P A 2
Cl1X Cl 0.9202(7) 0.5789(6) 0.5454(5) 0.060(2) Uani 0.584(8) 1 d D U P A 2
Cl2X Cl 0.7802(3) 0.7232(2) 0.5158(4) 0.0704(18) Uani 0.584(8) 1 d D U P A 2
C1N C 0.206(2) 0.2832(10) 0.7355(16) 0.061(4) Uani 0.328(3) 1 d D U P B 1
H1NA H 0.1565 0.2438 0.7536 0.073 Uiso 0.328(3) 1 calc R U P B 1
H1NB H 0.2616 0.2701 0.6907 0.073 Uiso 0.328(3) 1 calc R U P B 1
Cl1N Cl 0.1406(11) 0.3779(6) 0.7120(8) 0.067(3) Uani 0.328(3) 1 d D U P B 1
Cl2N Cl 0.2631(7) 0.2802(5) 0.8056(6) 0.076(2) Uani 0.328(3) 1 d D U P B 1
C1U C 0.199(7) 0.3032(12) 0.739(5) 0.062(4) Uani 0.144(3) 1 d D U P C 2
H1UA H 0.1418 0.2715 0.7716 0.074 Uiso 0.144(3) 1 calc R U P C 2
H1UB H 0.2408 0.2763 0.6983 0.074 Uiso 0.144(3) 1 calc R U P C 2
Cl1U Cl 0.2783(16) 0.3094(11) 0.7918(12) 0.066(4) Uani 0.144(3) 1 d D U P C 2
Cl2U Cl 0.145(2) 0.3967(12) 0.7020(16) 0.049(4) Uani 0.144(3) 1 d D U P C 2
C1I C 0.263(7) 0.229(4) 0.747(5) 0.066(4) Uani 0.066(3) 1 d D U P D 3
H1IA H 0.3363 0.2372 0.7352 0.079 Uiso 0.066(3) 1 calc R U P D 3
H1IB H 0.2418 0.1949 0.7973 0.079 Uiso 0.066(3) 1 calc R U P D 3
Cl1I Cl 0.254(2) 0.1797(18) 0.6821(19) 0.072(5) Uani 0.066(3) 1 d D U P D 3
Cl2I Cl 0.184(3) 0.319(2) 0.747(3) 0.069(5) Uani 0.066(3) 1 d D U P D 3
C1R C 0.136(3) 0.4261(10) 0.7086(17) 0.049(5) Uani 0.221(3) 1 d D U P E 4
H1RA H 0.1829 0.4661 0.6778 0.059 Uiso 0.221(3) 1 calc R U P E 4
H1RB H 0.0718 0.4531 0.7388 0.059 Uiso 0.221(3) 1 calc R U P E 4
Cl1R Cl 0.1025(6) 0.3831(4) 0.6501(5) 0.047(2) Uani 0.221(3) 1 d D U P E 4
Cl2R Cl 0.1970(8) 0.3588(5) 0.7680(5) 0.061(2) Uani 0.221(3) 1 d D U P E 4
C1O C 0.261(3) 0.0913(17) 0.7225(8) 0.100(6) Uani 0.241(2) 1 d D U P F 5
H1OA H 0.2945 0.0375 0.7364 0.119 Uiso 0.241(2) 1 calc R U P F 5
H1OB H 0.1844 0.0899 0.7394 0.119 Uiso 0.241(2) 1 calc R U P F 5
Cl1O Cl 0.3035(6) 0.1232(4) 0.6262(5) 0.068(2) Uani 0.241(2) 1 d D U P F 5
Cl2O Cl 0.2910(7) 0.1532(6) 0.7666(6) 0.081(3) Uani 0.241(2) 1 d D U P F 5
B1T B 0.5472(6) 0.5537(4) 0.6939(4) 0.0353(15) Uani 1 1 d . U . . .
F1T F 0.5759(2) 0.52540(18) 0.75922(18) 0.0300(7) Uani 1 1 d . U . . .
F2T F 0.5676(9) 0.6423(5) 0.6738(6) 0.048(3) Uani 0.385(6) 1 d . U P G 1
F3T F 0.4393(7) 0.5616(6) 0.7241(6) 0.046(3) Uani 0.385(6) 1 d . U P G 1
F4T F 0.5926(8) 0.5248(6) 0.6368(6) 0.034(2) Uani 0.385(6) 1 d . U P G 1
F2T' F 0.4911(5) 0.6211(3) 0.6877(3) 0.0380(17) Uani 0.615(6) 1 d . U P G 2
F3T' F 0.4922(5) 0.4942(4) 0.6855(4) 0.0501(19) Uani 0.615(6) 1 d . U P G 2
F4T' F 0.6401(5) 0.5484(4) 0.6360(3) 0.0397(16) Uani 0.615(6) 1 d . U P G 2
B1M B 0.0368(8) 1.0560(6) 0.7649(6) 0.061(2) Uani 1 1 d . U . . .
F1M F 0.0768(19) 1.0246(16) 0.7026(15) 0.025(3) Uani 0.560(10) 1 d . U P H 1
F2M F -0.0488(7) 1.0899(6) 0.7780(5) 0.063(3) Uani 0.560(10) 1 d . U P H 1
F3M F 0.0574(7) 1.0103(5) 0.8263(5) 0.050(2) Uani 0.560(10) 1 d . U P H 1
F4M F 0.0887(10) 1.1434(5) 0.7297(7) 0.088(3) Uani 0.560(10) 1 d . U P H 1
F1M' F 0.088(3) 1.033(2) 0.695(2) 0.037(5) Uani 0.440(10) 1 d . U P H 2
F2M' F -0.0838(8) 1.0373(8) 0.7898(6) 0.064(3) Uani 0.440(10) 1 d . U P H 2
F3M' F 0.1088(11) 1.0369(8) 0.8013(8) 0.072(3) Uani 0.440(10) 1 d . U P H 2
F4M' F 0.0162(10) 1.1285(6) 0.7610(7) 0.054(3) Uani 0.440(10) 1 d . U P H 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
C1A N1A 1.329(6) . ?
C1A C5A 1.405(7) . ?
C1A P1A 1.839(5) . ?
N1A C2A 1.351(6) . ?
F1A C20A 1.349(5) . ?
P1A C6A 1.826(5) . ?
P1A C12A 1.840(5) . ?
P1A Rh1A 2.3343(13) . ?
Rh1A C37A 2.157(5) . ?
Rh1A C36A 2.179(5) . ?
Rh1A C42A 2.241(5) . ?
Rh1A C41A 2.250(5) . ?
Rh1A P2A 2.3014(13) . ?
Rh1A I1A 2.7726(5) . ?
I1A C19A 2.105(4) . ?
C2A C3A 1.385(7) . ?
C2A H2A 0.9500 . ?
F2A C21A 1.340(6) . ?
P2A C30A 1.828(5) . ?
P2A C24A 1.840(5) . ?
P2A C18A 1.851(5) . ?
C3A C4A 1.395(7) . ?
C3A H3A 0.9500 . ?
F3A C22A 1.338(5) . ?
C4A C5A 1.364(7) . ?
C4A H4A 0.9500 . ?
F4A C23A 1.345(5) . ?
C5A H5A 0.9500 . ?
C6A C11A 1.398(6) . ?
C6A C7A 1.408(7) . ?
C7A C8A 1.390(7) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.381(7) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.394(7) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.384(7) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.387(7) . ?
C12A C17A 1.407(6) . ?
C13A C14A 1.388(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.392(7) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.393(7) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.384(7) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18A C23A 1.394(7) . ?
C18A C19A 1.400(6) . ?
C19A C20A 1.377(7) . ?
C20A C21A 1.379(7) . ?
C21A C22A 1.392(7) . ?
C22A C23A 1.368(7) . ?
C24A C25A 1.393(7) . ?
C24A C29A 1.395(7) . ?
C25A C26A 1.400(8) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.350(9) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.382(9) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.392(8) . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
C30A C35A 1.389(7) . ?
C30A C31A 1.401(7) . ?
C31A C32A 1.388(7) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.382(8) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.392(8) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.383(7) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.410(7) . ?
C36A C40A 1.529(7) . ?
C36A H36A 1.0000 . ?
C37A C38A 1.544(7) . ?
C37A H37A 1.0000 . ?
C38A C42A 1.541(7) . ?
C38A C39A 1.545(7) . ?
C38A H38A 1.0000 . ?
C39A C40A 1.560(7) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A C41A 1.527(7) . ?
C40A H40A 1.0000 . ?
C41A C42A 1.379(7) . ?
C41A H41A 1.0000 . ?
C42A H42A 1.0000 . ?
C1B N1B 1.350(6) . ?
C1B C5B 1.389(6) . ?
C1B P1B 1.837(5) . ?
N1B C2B 1.330(6) . ?
F1B C21B 1.360(6) . ?
P1B C6B 1.831(5) . ?
P1B C12B 1.833(5) . ?
P1B Rh1B 2.3346(13) . ?
Rh1B C36B 2.173(5) . ?
Rh1B C37B 2.191(5) . ?
Rh1B C41B 2.226(5) . ?
Rh1B C42B 2.229(5) . ?
Rh1B P2B 2.3060(12) . ?
Rh1B I1B 2.7718(5) . ?
I1B C19B 2.116(5) . ?
C2B C3B 1.394(7) . ?
C2B H2B 0.9500 . ?
F2B C20B 1.361(6) . ?
P2B C30B 1.809(5) . ?
P2B C24B 1.839(5) . ?
P2B C18B 1.850(5) . ?
C3B C4B 1.394(7) . ?
C3B H3B 0.9500 . ?
F3B C22B 1.346(6) . ?
C4B C5B 1.371(7) . ?
C4B H4B 0.9500 . ?
F4B C23B 1.342(6) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.386(7) . ?
C6B C11B 1.393(6) . ?
C7B C8B 1.393(7) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.379(7) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.393(8) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.391(7) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C12B C13B 1.383(6) . ?
C12B C17B 1.406(7) . ?
C13B C14B 1.399(7) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.377(7) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.387(7) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.393(7) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.384(7) . ?
C18B C23B 1.390(7) . ?
C19B C21B 1.379(7) . ?
C20B C21B 1.355(7) . ?
C20B C22B 1.384(8) . ?
C22B C23B 1.366(7) . ?
C24B C29B 1.387(7) . ?
C24B C25B 1.398(7) . ?
C25B C26B 1.398(7) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.383(7) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.407(7) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.384(7) . ?
C28B H28B 0.9500 . ?
C29B H29B 0.9500 . ?
C30B C31B 1.402(6) . ?
C30B C35B 1.416(6) . ?
C31B C32B 1.385(7) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.400(7) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.366(7) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.388(7) . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.416(7) . ?
C36B C40B 1.558(6) . ?
C36B H36B 1.0000 . ?
C37B C38B 1.529(6) . ?
C37B H37B 1.0000 . ?
C38B C42B 1.524(7) . ?
C38B C39B 1.542(6) . ?
C38B H38B 1.0000 . ?
C39B C40B 1.549(7) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B C41B 1.537(7) . ?
C40B H40B 1.0000 . ?
C41B C42B 1.402(7) . ?
C41B H41B 1.0000 . ?
C42B H42B 1.0000 . ?
C1S Cl1S 1.756(9) . ?
C1S Cl2S 1.758(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S' Cl1X 1.756(9) . ?
C1S' Cl2X 1.767(9) . ?
C1S' H1SX 0.9900 . ?
C1S' H1SY 0.9900 . ?
C1N Cl2N 1.769(11) . ?
C1N Cl1N 1.775(10) . ?
C1N H1NA 0.9900 . ?
C1N H1NB 0.9900 . ?
C1U Cl1U 1.761(6) . ?
C1U Cl2U 1.762(6) . ?
C1U H1UA 0.9900 . ?
C1U H1UB 0.9900 . ?
C1I Cl1I 1.755(11) . ?
C1I Cl2I 1.756(11) . ?
C1I H1IA 0.9900 . ?
C1I H1IB 0.9900 . ?
C1R Cl2R 1.738(11) . ?
C1R Cl1R 1.743(11) . ?
C1R H1RA 0.9900 . ?
C1R H1RB 0.9900 . ?
C1O Cl1O 1.739(11) . ?
C1O Cl2O 1.739(11) . ?
C1O H1OA 0.9900 . ?
C1O H1OB 0.9900 . ?
B1T F4T 1.263(12) . ?
B1T F2T' 1.294(9) . ?
B1T F3T 1.388(11) . ?
B1T F4T' 1.395(9) . ?
B1T F1T 1.399(8) . ?
B1T F3T' 1.482(10) . ?
B1T F2T 1.580(12) . ?
B1M F2M 1.187(11) . ?
B1M F4M' 1.255(13) . ?
B1M F3M 1.343(12) . ?
B1M F3M' 1.344(14) . ?
B1M F1M 1.37(3) . ?
B1M F1M' 1.44(4) . ?
B1M F2M' 1.634(15) . ?
B1M F4M 1.717(15) . ?

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
N1A C1A C5A 122.1(5) . . ?
N1A C1A P1A 115.3(4) . . ?
C5A C1A P1A 122.5(4) . . ?
C1A N1A C2A 117.3(4) . . ?
C6A P1A C1A 104.6(2) . . ?
C6A P1A C12A 102.3(2) . . ?
C1A P1A C12A 99.7(2) . . ?
C6A P1A Rh1A 117.68(16) . . ?
C1A P1A Rh1A 118.80(16) . . ?
C12A P1A Rh1A 111.09(17) . . ?
C37A Rh1A C36A 37.95(18) . . ?
C37A Rh1A C42A 65.51(19) . . ?
C36A Rh1A C42A 76.74(18) . . ?
C37A Rh1A C41A 76.50(19) . . ?
C36A Rh1A C41A 63.43(19) . . ?
C42A Rh1A C41A 35.77(17) . . ?
C37A Rh1A P2A 96.76(14) . . ?
C36A Rh1A P2A 92.58(14) . . ?
C42A Rh1A P2A 161.49(14) . . ?
C41A Rh1A P2A 149.16(13) . . ?
C37A Rh1A P1A 162.82(14) . . ?
C36A Rh1A P1A 130.20(14) . . ?
C42A Rh1A P1A 102.17(14) . . ?
C41A Rh1A P1A 86.59(14) . . ?
P2A Rh1A P1A 96.27(5) . . ?
C37A Rh1A I1A 95.25(14) . . ?
C36A Rh1A I1A 132.88(14) . . ?
C42A Rh1A I1A 89.07(12) . . ?
C41A Rh1A I1A 123.00(13) . . ?
P2A Rh1A I1A 87.29(3) . . ?
P1A Rh1A I1A 96.51(3) . . ?
C19A I1A Rh1A 94.59(13) . . ?
N1A C2A C3A 123.6(5) . . ?
N1A C2A H2A 118.2 . . ?
C3A C2A H2A 118.2 . . ?
C30A P2A C24A 104.3(2) . . ?
C30A P2A C18A 107.7(2) . . ?
C24A P2A C18A 98.8(2) . . ?
C30A P2A Rh1A 117.32(16) . . ?
C24A P2A Rh1A 113.66(17) . . ?
C18A P2A Rh1A 113.18(16) . . ?
C2A C3A C4A 118.8(5) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A H3A 120.6 . . ?
C5A C4A C3A 117.5(5) . . ?
C5A C4A H4A 121.2 . . ?
C3A C4A H4A 121.2 . . ?
C4A C5A C1A 120.7(5) . . ?
C4A C5A H5A 119.6 . . ?
C1A C5A H5A 119.6 . . ?
C11A C6A C7A 118.5(5) . . ?
C11A C6A P1A 118.8(4) . . ?
C7A C6A P1A 122.6(4) . . ?
C8A C7A C6A 120.3(5) . . ?
C8A C7A H7A 119.8 . . ?
C6A C7A H7A 119.8 . . ?
C9A C8A C7A 120.3(5) . . ?
C9A C8A H8A 119.8 . . ?
C7A C8A H8A 119.8 . . ?
C8A C9A C10A 120.0(5) . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C11A C10A C9A 119.9(5) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C6A 120.9(5) . . ?
C10A C11A H11A 119.6 . . ?
C6A C11A H11A 119.6 . . ?
C13A C12A C17A 118.8(4) . . ?
C13A C12A P1A 123.2(4) . . ?
C17A C12A P1A 118.0(4) . . ?
C12A C13A C14A 120.5(5) . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A H13A 119.7 . . ?
C13A C14A C15A 120.5(5) . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A H14A 119.8 . . ?
C14A C15A C16A 119.5(5) . . ?
C14A C15A H15A 120.3 . . ?
C16A C15A H15A 120.3 . . ?
C17A C16A C15A 120.0(5) . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C12A 120.7(5) . . ?
C16A C17A H17A 119.7 . . ?
C12A C17A H17A 119.7 . . ?
C23A C18A C19A 116.6(4) . . ?
C23A C18A P2A 121.6(4) . . ?
C19A C18A P2A 121.7(4) . . ?
C20A C19A C18A 120.5(4) . . ?
C20A C19A I1A 116.8(3) . . ?
C18A C19A I1A 122.6(4) . . ?
F1A C20A C19A 121.3(4) . . ?
F1A C20A C21A 117.2(4) . . ?
C19A C20A C21A 121.5(4) . . ?
F2A C21A C20A 121.1(5) . . ?
F2A C21A C22A 120.0(5) . . ?
C20A C21A C22A 118.9(5) . . ?
F3A C22A C23A 121.9(5) . . ?
F3A C22A C21A 118.8(5) . . ?
C23A C22A C21A 119.3(5) . . ?
F4A C23A C22A 116.7(4) . . ?
F4A C23A C18A 120.3(5) . . ?
C22A C23A C18A 123.0(5) . . ?
C25A C24A C29A 118.7(5) . . ?
C25A C24A P2A 121.7(4) . . ?
C29A C24A P2A 119.4(4) . . ?
C24A C25A C26A 119.4(6) . . ?
C24A C25A H25A 120.3 . . ?
C26A C25A H25A 120.3 . . ?
C27A C26A C25A 121.7(6) . . ?
C27A C26A H26A 119.2 . . ?
C25A C26A H26A 119.2 . . ?
C26A C27A C28A 119.5(6) . . ?
C26A C27A H27A 120.3 . . ?
C28A C27A H27A 120.3 . . ?
C27A C28A C29A 120.4(6) . . ?
C27A C28A H28A 119.8 . . ?
C29A C28A H28A 119.8 . . ?
C28A C29A C24A 120.3(6) . . ?
C28A C29A H29A 119.9 . . ?
C24A C29A H29A 119.9 . . ?
C35A C30A C31A 119.8(5) . . ?
C35A C30A P2A 125.7(4) . . ?
C31A C30A P2A 114.4(4) . . ?
C32A C31A C30A 120.0(5) . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C33A C32A C31A 120.4(5) . . ?
C33A C32A H32A 119.8 . . ?
C31A C32A H32A 119.8 . . ?
C32A C33A C34A 119.1(5) . . ?
C32A C33A H33A 120.5 . . ?
C34A C33A H33A 120.5 . . ?
C35A C34A C33A 121.4(5) . . ?
C35A C34A H34A 119.3 . . ?
C33A C34A H34A 119.3 . . ?
C34A C35A C30A 119.3(5) . . ?
C34A C35A H35A 120.4 . . ?
C30A C35A H35A 120.4 . . ?
C37A C36A C40A 107.1(4) . . ?
C37A C36A Rh1A 70.2(3) . . ?
C40A C36A Rh1A 100.0(3) . . ?
C37A C36A H36A 122.3 . . ?
C40A C36A H36A 122.3 . . ?
Rh1A C36A H36A 122.3 . . ?
C36A C37A C38A 105.6(4) . . ?
C36A C37A Rh1A 71.9(3) . . ?
C38A C37A Rh1A 98.2(3) . . ?
C36A C37A H37A 122.9 . . ?
C38A C37A H37A 122.9 . . ?
Rh1A C37A H37A 122.9 . . ?
C42A C38A C37A 101.0(4) . . ?
C42A C38A C39A 100.6(4) . . ?
C37A C38A C39A 100.5(4) . . ?
C42A C38A H38A 117.2 . . ?
C37A C38A H38A 117.2 . . ?
C39A C38A H38A 117.2 . . ?
C38A C39A C40A 94.2(4) . . ?
C38A C39A H39A 112.9 . . ?
C40A C39A H39A 112.9 . . ?
C38A C39A H39B 112.9 . . ?
C40A C39A H39B 112.9 . . ?
H39A C39A H39B 110.3 . . ?
C41A C40A C36A 99.3(4) . . ?
C41A C40A C39A 100.0(4) . . ?
C36A C40A C39A 100.5(4) . . ?
C41A C40A H40A 117.9 . . ?
C36A C40A H40A 117.9 . . ?
C39A C40A H40A 117.9 . . ?
C42A C41A C40A 108.3(5) . . ?
C42A C41A Rh1A 71.8(3) . . ?
C40A C41A Rh1A 97.1(3) . . ?
C42A C41A H41A 122.3 . . ?
C40A C41A H41A 122.3 . . ?
Rh1A C41A H41A 122.3 . . ?
C41A C42A C38A 105.7(4) . . ?
C41A C42A Rh1A 72.5(3) . . ?
C38A C42A Rh1A 94.9(3) . . ?
C41A C42A H42A 123.5 . . ?
C38A C42A H42A 123.5 . . ?
Rh1A C42A H42A 123.5 . . ?
N1B C1B C5B 122.1(4) . . ?
N1B C1B P1B 114.2(3) . . ?
C5B C1B P1B 123.6(3) . . ?
C2B N1B C1B 117.7(4) . . ?
C6B P1B C12B 102.8(2) . . ?
C6B P1B C1B 105.1(2) . . ?
C12B P1B C1B 99.4(2) . . ?
C6B P1B Rh1B 116.05(16) . . ?
C12B P1B Rh1B 111.44(17) . . ?
C1B P1B Rh1B 119.55(16) . . ?
C36B Rh1B C37B 37.88(18) . . ?
C36B Rh1B C41B 65.30(18) . . ?
C37B Rh1B C41B 76.77(18) . . ?
C36B Rh1B C42B 77.06(18) . . ?
C37B Rh1B C42B 63.69(18) . . ?
C41B Rh1B C42B 36.67(17) . . ?
C36B Rh1B P2B 98.44(13) . . ?
C37B Rh1B P2B 92.24(13) . . ?
C41B Rh1B P2B 163.46(13) . . ?
C42B Rh1B P2B 146.61(13) . . ?
C36B Rh1B P1B 162.95(14) . . ?
C37B Rh1B P1B 131.78(14) . . ?
C41B Rh1B P1B 101.23(13) . . ?
C42B Rh1B P1B 85.91(13) . . ?
P2B Rh1B P1B 95.31(4) . . ?
C36B Rh1B I1B 93.15(13) . . ?
C37B Rh1B I1B 130.34(13) . . ?
C41B Rh1B I1B 90.86(13) . . ?
C42B Rh1B I1B 126.10(12) . . ?
P2B Rh1B I1B 86.91(3) . . ?
P1B Rh1B I1B 97.64(3) . . ?
C19B I1B Rh1B 94.50(13) . . ?
N1B C2B C3B 123.9(5) . . ?
N1B C2B H2B 118.0 . . ?
C3B C2B H2B 118.0 . . ?
C30B P2B C24B 105.2(2) . . ?
C30B P2B C18B 107.0(2) . . ?
C24B P2B C18B 99.2(2) . . ?
C30B P2B Rh1B 117.98(15) . . ?
C24B P2B Rh1B 112.16(15) . . ?
C18B P2B Rh1B 113.35(16) . . ?
C4B C3B C2B 117.6(4) . . ?
C4B C3B H3B 121.2 . . ?
C2B C3B H3B 121.2 . . ?
C5B C4B C3B 119.1(5) . . ?
C5B C4B H4B 120.5 . . ?
C3B C4B H4B 120.5 . . ?
C4B C5B C1B 119.6(4) . . ?
C4B C5B H5B 120.2 . . ?
C1B C5B H5B 120.2 . . ?
C7B C6B C11B 118.8(5) . . ?
C7B C6B P1B 123.1(4) . . ?
C11B C6B P1B 118.1(4) . . ?
C6B C7B C8B 120.7(5) . . ?
C6B C7B H7B 119.7 . . ?
C8B C7B H7B 119.7 . . ?
C9B C8B C7B 120.2(5) . . ?
C9B C8B H8B 119.9 . . ?
C7B C8B H8B 119.9 . . ?
C8B C9B C10B 119.9(5) . . ?
C8B C9B H9B 120.1 . . ?
C10B C9B H9B 120.1 . . ?
C11B C10B C9B 119.6(5) . . ?
C11B C10B H10B 120.2 . . ?
C9B C10B H10B 120.2 . . ?
C10B C11B C6B 120.8(5) . . ?
C10B C11B H11B 119.6 . . ?
C6B C11B H11B 119.6 . . ?
C13B C12B C17B 119.4(4) . . ?
C13B C12B P1B 122.9(4) . . ?
C17B C12B P1B 117.7(4) . . ?
C12B C13B C14B 119.9(5) . . ?
C12B C13B H13B 120.1 . . ?
C14B C13B H13B 120.1 . . ?
C15B C14B C13B 121.2(5) . . ?
C15B C14B H14B 119.4 . . ?
C13B C14B H14B 119.4 . . ?
C14B C15B C16B 119.1(5) . . ?
C14B C15B H15B 120.5 . . ?
C16B C15B H15B 120.5 . . ?
C15B C16B C17B 120.8(5) . . ?
C15B C16B H16B 119.6 . . ?
C17B C16B H16B 119.6 . . ?
C16B C17B C12B 119.7(5) . . ?
C16B C17B H17B 120.2 . . ?
C12B C17B H17B 120.2 . . ?
C19B C18B C23B 117.0(4) . . ?
C19B C18B P2B 121.7(4) . . ?
C23B C18B P2B 121.3(4) . . ?
C21B C19B C18B 120.6(4) . . ?
C21B C19B I1B 116.7(4) . . ?
C18B C19B I1B 122.7(3) . . ?
C21B C20B F2B 120.3(5) . . ?
C21B C20B C22B 119.5(5) . . ?
F2B C20B C22B 120.2(5) . . ?
C20B C21B F1B 117.9(5) . . ?
C20B C21B C19B 121.3(5) . . ?
F1B C21B C19B 120.8(5) . . ?
F3B C22B C23B 121.0(5) . . ?
F3B C22B C20B 119.7(5) . . ?
C23B C22B C20B 119.2(5) . . ?
F4B C23B C22B 116.9(5) . . ?
F4B C23B C18B 120.7(4) . . ?
C22B C23B C18B 122.4(5) . . ?
C29B C24B C25B 118.6(5) . . ?
C29B C24B P2B 123.4(4) . . ?
C25B C24B P2B 117.7(4) . . ?
C26B C25B C24B 121.2(5) . . ?
C26B C25B H25B 119.4 . . ?
C24B C25B H25B 119.4 . . ?
C27B C26B C25B 119.8(5) . . ?
C27B C26B H26B 120.1 . . ?
C25B C26B H26B 120.1 . . ?
C26B C27B C28B 119.1(5) . . ?
C26B C27B H27B 120.5 . . ?
C28B C27B H27B 120.5 . . ?
C29B C28B C27B 120.7(5) . . ?
C29B C28B H28B 119.7 . . ?
C27B C28B H28B 119.7 . . ?
C28B C29B C24B 120.7(5) . . ?
C28B C29B H29B 119.7 . . ?
C24B C29B H29B 119.7 . . ?
C31B C30B C35B 118.6(5) . . ?
C31B C30B P2B 125.4(4) . . ?
C35B C30B P2B 116.0(4) . . ?
C32B C31B C30B 120.3(5) . . ?
C32B C31B H31B 119.8 . . ?
C30B C31B H31B 119.8 . . ?
C31B C32B C33B 120.1(5) . . ?
C31B C32B H32B 119.9 . . ?
C33B C32B H32B 119.9 . . ?
C34B C33B C32B 120.1(5) . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C35B 120.9(5) . . ?
C33B C34B H34B 119.6 . . ?
C35B C34B H34B 119.6 . . ?
C34B C35B C30B 119.9(5) . . ?
C34B C35B H35B 120.0 . . ?
C30B C35B H35B 120.0 . . ?
C37B C36B C40B 105.2(4) . . ?
C37B C36B Rh1B 71.7(3) . . ?
C40B C36B Rh1B 97.9(3) . . ?
C37B C36B H36B 123.1 . . ?
C40B C36B H36B 123.1 . . ?
Rh1B C36B H36B 123.1 . . ?
C36B C37B C38B 106.6(4) . . ?
C36B C37B Rh1B 70.4(3) . . ?
C38B C37B Rh1B 99.1(3) . . ?
C36B C37B H37B 122.6 . . ?
C38B C37B H37B 122.6 . . ?
Rh1B C37B H37B 122.6 . . ?
C42B C38B C37B 99.6(4) . . ?
C42B C38B C39B 101.3(4) . . ?
C37B C38B C39B 101.7(4) . . ?
C42B C38B H38B 117.1 . . ?
C37B C38B H38B 117.1 . . ?
C39B C38B H38B 117.1 . . ?
C38B C39B C40B 94.1(4) . . ?
C38B C39B H39C 112.9 . . ?
C40B C39B H39C 112.9 . . ?
C38B C39B H39D 112.9 . . ?
C40B C39B H39D 112.9 . . ?
H39C C39B H39D 110.3 . . ?
C41B C40B C39B 100.5(4) . . ?
C41B C40B C36B 100.2(4) . . ?
C39B C40B C36B 100.9(4) . . ?
C41B C40B H40B 117.4 . . ?
C39B C40B H40B 117.4 . . ?
C36B C40B H40B 117.4 . . ?
C42B C41B C40B 106.1(4) . . ?
C42B C41B Rh1B 71.8(3) . . ?
C40B C41B Rh1B 96.4(3) . . ?
C42B C41B H41B 123.2 . . ?
C40B C41B H41B 123.2 . . ?
Rh1B C41B H41B 123.2 . . ?
C41B C42B C38B 106.5(4) . . ?
C41B C42B Rh1B 71.6(3) . . ?
C38B C42B Rh1B 97.6(3) . . ?
C41B C42B H42B 122.8 . . ?
C38B C42B H42B 122.8 . . ?
Rh1B C42B H42B 122.8 . . ?
Cl1S C1S Cl2S 110.0(7) . . ?
Cl1S C1S H1SA 109.7 . . ?
Cl2S C1S H1SA 109.7 . . ?
Cl1S C1S H1SB 109.7 . . ?
Cl2S C1S H1SB 109.7 . . ?
H1SA C1S H1SB 108.2 . . ?
Cl1X C1S' Cl2X 113.4(7) . . ?
Cl1X C1S' H1SX 108.9 . . ?
Cl2X C1S' H1SX 108.9 . . ?
Cl1X C1S' H1SY 108.9 . . ?
Cl2X C1S' H1SY 108.9 . . ?
H1SX C1S' H1SY 107.7 . . ?
Cl2N C1N Cl1N 110.3(9) . . ?
Cl2N C1N H1NA 109.6 . . ?
Cl1N C1N H1NA 109.6 . . ?
Cl2N C1N H1NB 109.6 . . ?
Cl1N C1N H1NB 109.6 . . ?
H1NA C1N H1NB 108.1 . . ?
Cl1U C1U Cl2U 111.4(7) . . ?
Cl1U C1U H1UA 109.3 . . ?
Cl2U C1U H1UA 109.3 . . ?
Cl1U C1U H1UB 109.3 . . ?
Cl2U C1U H1UB 109.3 . . ?
H1UA C1U H1UB 108.0 . . ?
Cl1I C1I Cl2I 112.9(15) . . ?
Cl1I C1I H1IA 109.0 . . ?
Cl2I C1I H1IA 109.0 . . ?
Cl1I C1I H1IB 109.0 . . ?
Cl2I C1I H1IB 109.0 . . ?
H1IA C1I H1IB 107.8 . . ?
Cl2R C1R Cl1R 112.9(10) . . ?
Cl2R C1R H1RA 109.0 . . ?
Cl1R C1R H1RA 109.0 . . ?
Cl2R C1R H1RB 109.0 . . ?
Cl1R C1R H1RB 109.0 . . ?
H1RA C1R H1RB 107.8 . . ?
Cl1O C1O Cl2O 110.8(10) . . ?
Cl1O C1O H1OA 109.5 . . ?
Cl2O C1O H1OA 109.5 . . ?
Cl1O C1O H1OB 109.5 . . ?
Cl2O C1O H1OB 109.5 . . ?
H1OA C1O H1OB 108.1 . . ?
F4T B1T F3T 121.8(9) . . ?
F2T' B1T F4T' 114.5(7) . . ?
F4T B1T F1T 121.3(7) . . ?
F2T' B1T F1T 117.2(7) . . ?
F3T B1T F1T 99.9(6) . . ?
F4T' B1T F1T 105.1(6) . . ?
F2T' B1T F3T' 109.2(6) . . ?
F4T' B1T F3T' 101.1(7) . . ?
F1T B1T F3T' 108.3(6) . . ?
F4T B1T F2T 108.3(8) . . ?
F3T B1T F2T 100.3(8) . . ?
F1T B1T F2T 101.8(7) . . ?
F2M B1M F3M 112.6(10) . . ?
F4M' B1M F3M' 102.1(11) . . ?
F2M B1M F1M 119.4(15) . . ?
F3M B1M F1M 114.9(13) . . ?
F4M' B1M F1M' 115.0(18) . . ?
F3M' B1M F1M' 105.0(19) . . ?
F4M' B1M F2M' 96.5(10) . . ?
F3M' B1M F2M' 131.9(12) . . ?
F1M' B1M F2M' 106.4(18) . . ?
F2M B1M F4M 90.4(9) . . ?
F3M B1M F4M 117.5(9) . . ?
F1M B1M F4M 98.9(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A C1A N1A C2A 0.2(7) . . . . ?
P1A C1A N1A C2A -177.0(3) . . . . ?
N1A C1A P1A C6A -106.1(4) . . . . ?
C5A C1A P1A C6A 76.6(4) . . . . ?
N1A C1A P1A C12A 148.3(4) . . . . ?
C5A C1A P1A C12A -28.9(4) . . . . ?
N1A C1A P1A Rh1A 27.7(4) . . . . ?
C5A C1A P1A Rh1A -149.6(3) . . . . ?
C1A N1A C2A C3A 0.9(7) . . . . ?
N1A C2A C3A C4A -1.1(8) . . . . ?
C2A C3A C4A C5A 0.1(7) . . . . ?
C3A C4A C5A C1A 1.0(7) . . . . ?
N1A C1A C5A C4A -1.2(7) . . . . ?
P1A C1A C5A C4A 175.9(4) . . . . ?
C1A P1A C6A C11A 167.7(4) . . . . ?
C12A P1A C6A C11A -88.7(4) . . . . ?
Rh1A P1A C6A C11A 33.3(4) . . . . ?
C1A P1A C6A C7A -15.9(5) . . . . ?
C12A P1A C6A C7A 87.6(5) . . . . ?
Rh1A P1A C6A C7A -150.3(4) . . . . ?
C11A C6A C7A C8A 0.4(8) . . . . ?
P1A C6A C7A C8A -175.9(4) . . . . ?
C6A C7A C8A C9A 0.7(8) . . . . ?
C7A C8A C9A C10A -1.1(8) . . . . ?
C8A C9A C10A C11A 0.4(8) . . . . ?
C9A C10A C11A C6A 0.7(7) . . . . ?
C7A C6A C11A C10A -1.2(7) . . . . ?
P1A C6A C11A C10A 175.4(4) . . . . ?
C6A P1A C12A C13A 16.6(5) . . . . ?
C1A P1A C12A C13A 124.0(4) . . . . ?
Rh1A P1A C12A C13A -109.8(4) . . . . ?
C6A P1A C12A C17A -163.6(4) . . . . ?
C1A P1A C12A C17A -56.2(5) . . . . ?
Rh1A P1A C12A C17A 69.9(4) . . . . ?
C17A C12A C13A C14A 1.0(8) . . . . ?
P1A C12A C13A C14A -179.2(4) . . . . ?
C12A C13A C14A C15A 0.9(8) . . . . ?
C13A C14A C15A C16A -1.2(8) . . . . ?
C14A C15A C16A C17A -0.4(9) . . . . ?
C15A C16A C17A C12A 2.4(9) . . . . ?
C13A C12A C17A C16A -2.6(8) . . . . ?
P1A C12A C17A C16A 177.6(4) . . . . ?
C30A P2A C18A C23A -51.5(5) . . . . ?
C24A P2A C18A C23A 56.6(5) . . . . ?
Rh1A P2A C18A C23A 177.1(4) . . . . ?
C30A P2A C18A C19A 130.4(4) . . . . ?
C24A P2A C18A C19A -121.5(4) . . . . ?
Rh1A P2A C18A C19A -0.9(5) . . . . ?
C23A C18A C19A C20A 4.9(8) . . . . ?
P2A C18A C19A C20A -176.9(4) . . . . ?
C23A C18A C19A I1A -170.7(4) . . . . ?
P2A C18A C19A I1A 7.5(6) . . . . ?
C18A C19A C20A F1A 179.6(5) . . . . ?
I1A C19A C20A F1A -4.6(7) . . . . ?
C18A C19A C20A C21A -1.4(8) . . . . ?
I1A C19A C20A C21A 174.4(4) . . . . ?
F1A C20A C21A F2A -1.6(8) . . . . ?
C19A C20A C21A F2A 179.3(5) . . . . ?
F1A C20A C21A C22A 176.6(5) . . . . ?
C19A C20A C21A C22A -2.5(9) . . . . ?
F2A C21A C22A F3A 0.7(9) . . . . ?
C20A C21A C22A F3A -177.5(5) . . . . ?
F2A C21A C22A C23A -179.1(5) . . . . ?
C20A C21A C22A C23A 2.7(9) . . . . ?
F3A C22A C23A F4A 1.2(8) . . . . ?
C21A C22A C23A F4A -179.0(5) . . . . ?
F3A C22A C23A C18A -178.8(5) . . . . ?
C21A C22A C23A C18A 0.9(9) . . . . ?
C19A C18A C23A F4A 175.3(5) . . . . ?
P2A C18A C23A F4A -2.9(7) . . . . ?
C19A C18A C23A C22A -4.7(8) . . . . ?
P2A C18A C23A C22A 177.1(5) . . . . ?
C30A P2A C24A C25A -27.9(5) . . . . ?
C18A P2A C24A C25A -138.8(4) . . . . ?
Rh1A P2A C24A C25A 101.0(4) . . . . ?
C30A P2A C24A C29A 157.1(4) . . . . ?
C18A P2A C24A C29A 46.2(5) . . . . ?
Rh1A P2A C24A C29A -73.9(5) . . . . ?
C29A C24A C25A C26A -1.1(8) . . . . ?
P2A C24A C25A C26A -176.1(4) . . . . ?
C24A C25A C26A C27A 1.1(9) . . . . ?
C25A C26A C27A C28A 0.0(9) . . . . ?
C26A C27A C28A C29A -1.0(9) . . . . ?
C27A C28A C29A C24A 1.0(9) . . . . ?
C25A C24A C29A C28A 0.0(8) . . . . ?
P2A C24A C29A C28A 175.1(4) . . . . ?
C24A P2A C30A C35A -106.6(4) . . . . ?
C18A P2A C30A C35A -2.3(5) . . . . ?
Rh1A P2A C30A C35A 126.7(4) . . . . ?
C24A P2A C30A C31A 75.7(4) . . . . ?
C18A P2A C30A C31A -180.0(4) . . . . ?
Rh1A P2A C30A C31A -51.0(4) . . . . ?
C35A C30A C31A C32A 1.3(7) . . . . ?
P2A C30A C31A C32A 179.1(4) . . . . ?
C30A C31A C32A C33A -1.1(8) . . . . ?
C31A C32A C33A C34A 0.2(8) . . . . ?
C32A C33A C34A C35A 0.5(8) . . . . ?
C33A C34A C35A C30A -0.3(8) . . . . ?
C31A C30A C35A C34A -0.6(7) . . . . ?
P2A C30A C35A C34A -178.1(4) . . . . ?
C40A C36A C37A C38A -1.1(5) . . . . ?
Rh1A C36A C37A C38A 93.7(3) . . . . ?
C40A C36A C37A Rh1A -94.8(4) . . . . ?
C36A C37A C38A C42A -68.2(5) . . . . ?
Rh1A C37A C38A C42A 5.1(4) . . . . ?
C36A C37A C38A C39A 34.8(5) . . . . ?
Rh1A C37A C38A C39A 108.2(3) . . . . ?
C42A C38A C39A C40A 51.5(4) . . . . ?
C37A C38A C39A C40A -52.0(4) . . . . ?
C37A C36A C40A C41A 69.3(5) . . . . ?
Rh1A C36A C40A C41A -2.9(4) . . . . ?
C37A C36A C40A C39A -32.7(5) . . . . ?
Rh1A C36A C40A C39A -104.9(3) . . . . ?
C38A C39A C40A C41A -50.2(4) . . . . ?
C38A C39A C40A C36A 51.3(4) . . . . ?
C36A C40A C41A C42A -70.4(5) . . . . ?
C39A C40A C41A C42A 32.1(5) . . . . ?
C36A C40A C41A Rh1A 2.7(4) . . . . ?
C39A C40A C41A Rh1A 105.2(3) . . . . ?
C40A C41A C42A C38A 1.4(5) . . . . ?
Rh1A C41A C42A C38A -90.3(3) . . . . ?
C40A C41A C42A Rh1A 91.6(3) . . . . ?
C37A C38A C42A C41A 68.2(5) . . . . ?
C39A C38A C42A C41A -34.8(5) . . . . ?
C37A C38A C42A Rh1A -4.9(4) . . . . ?
C39A C38A C42A Rh1A -108.0(3) . . . . ?
C5B C1B N1B C2B -1.1(7) . . . . ?
P1B C1B N1B C2B 177.4(4) . . . . ?
N1B C1B P1B C6B 103.6(4) . . . . ?
C5B C1B P1B C6B -77.9(4) . . . . ?
N1B C1B P1B C12B -150.3(4) . . . . ?
C5B C1B P1B C12B 28.2(5) . . . . ?
N1B C1B P1B Rh1B -28.9(4) . . . . ?
C5B C1B P1B Rh1B 149.5(4) . . . . ?
C1B N1B C2B C3B -0.4(7) . . . . ?
N1B C2B C3B C4B 1.6(8) . . . . ?
C2B C3B C4B C5B -1.4(7) . . . . ?
C3B C4B C5B C1B 0.0(7) . . . . ?
N1B C1B C5B C4B 1.3(7) . . . . ?
P1B C1B C5B C4B -177.0(4) . . . . ?
C12B P1B C6B C7B -88.6(4) . . . . ?
C1B P1B C6B C7B 15.0(5) . . . . ?
Rh1B P1B C6B C7B 149.5(4) . . . . ?
C12B P1B C6B C11B 89.8(4) . . . . ?
C1B P1B C6B C11B -166.6(3) . . . . ?
Rh1B P1B C6B C11B -32.1(4) . . . . ?
C11B C6B C7B C8B -0.8(7) . . . . ?
P1B C6B C7B C8B 177.6(4) . . . . ?
C6B C7B C8B C9B -0.2(8) . . . . ?
C7B C8B C9B C10B 1.1(8) . . . . ?
C8B C9B C10B C11B -0.9(8) . . . . ?
C9B C10B C11B C6B -0.1(7) . . . . ?
C7B C6B C11B C10B 1.0(7) . . . . ?
P1B C6B C11B C10B -177.5(3) . . . . ?
C6B P1B C12B C13B -10.9(5) . . . . ?
C1B P1B C12B C13B -118.9(5) . . . . ?
Rh1B P1B C12B C13B 114.0(4) . . . . ?
C6B P1B C12B C17B 171.3(4) . . . . ?
C1B P1B C12B C17B 63.3(5) . . . . ?
Rh1B P1B C12B C17B -63.7(5) . . . . ?
C17B C12B C13B C14B -1.2(8) . . . . ?
P1B C12B C13B C14B -179.0(4) . . . . ?
C12B C13B C14B C15B 0.2(8) . . . . ?
C13B C14B C15B C16B -0.2(9) . . . . ?
C14B C15B C16B C17B 1.3(10) . . . . ?
C15B C16B C17B C12B -2.3(10) . . . . ?
C13B C12B C17B C16B 2.2(9) . . . . ?
P1B C12B C17B C16B -179.9(5) . . . . ?
C30B P2B C18B C19B -134.9(4) . . . . ?
C24B P2B C18B C19B 116.0(4) . . . . ?
Rh1B P2B C18B C19B -3.1(5) . . . . ?
C30B P2B C18B C23B 46.3(5) . . . . ?
C24B P2B C18B C23B -62.9(5) . . . . ?
Rh1B P2B C18B C23B 178.0(4) . . . . ?
C23B C18B C19B C21B -3.4(8) . . . . ?
P2B C18B C19B C21B 177.7(4) . . . . ?
C23B C18B C19B I1B 173.9(4) . . . . ?
P2B C18B C19B I1B -5.0(6) . . . . ?
F2B C20B C21B F1B 1.5(8) . . . . ?
C22B C20B C21B F1B -178.6(5) . . . . ?
F2B C20B C21B C19B -179.3(5) . . . . ?
C22B C20B C21B C19B 0.6(9) . . . . ?
C18B C19B C21B C20B 1.6(9) . . . . ?
I1B C19B C21B C20B -175.8(4) . . . . ?
C18B C19B C21B F1B -179.2(5) . . . . ?
I1B C19B C21B F1B 3.3(7) . . . . ?
C21B C20B C22B F3B 178.6(5) . . . . ?
F2B C20B C22B F3B -1.6(9) . . . . ?
C21B C20B C22B C23B -0.8(9) . . . . ?
F2B C20B C22B C23B 179.0(5) . . . . ?
F3B C22B C23B F4B -1.5(8) . . . . ?
C20B C22B C23B F4B 177.8(5) . . . . ?
F3B C22B C23B C18B 179.5(5) . . . . ?
C20B C22B C23B C18B -1.1(9) . . . . ?
C19B C18B C23B F4B -175.7(5) . . . . ?
P2B C18B C23B F4B 3.2(7) . . . . ?
C19B C18B C23B C22B 3.2(8) . . . . ?
P2B C18B C23B C22B -177.9(4) . . . . ?
C30B P2B C24B C29B 24.1(5) . . . . ?
C18B P2B C24B C29B 134.7(4) . . . . ?
Rh1B P2B C24B C29B -105.4(4) . . . . ?
C30B P2B C24B C25B -162.8(4) . . . . ?
C18B P2B C24B C25B -52.2(4) . . . . ?
Rh1B P2B C24B C25B 67.7(4) . . . . ?
C29B C24B C25B C26B -0.8(7) . . . . ?
P2B C24B C25B C26B -174.2(4) . . . . ?
C24B C25B C26B C27B 1.3(7) . . . . ?
C25B C26B C27B C28B -1.0(7) . . . . ?
C26B C27B C28B C29B 0.2(8) . . . . ?
C27B C28B C29B C24B 0.4(8) . . . . ?
C25B C24B C29B C28B -0.1(7) . . . . ?
P2B C24B C29B C28B 172.9(4) . . . . ?
C24B P2B C30B C31B 117.3(4) . . . . ?
C18B P2B C30B C31B 12.4(5) . . . . ?
Rh1B P2B C30B C31B -116.8(4) . . . . ?
C24B P2B C30B C35B -65.5(4) . . . . ?
C18B P2B C30B C35B -170.4(3) . . . . ?
Rh1B P2B C30B C35B 60.5(4) . . . . ?
C35B C30B C31B C32B 2.0(7) . . . . ?
P2B C30B C31B C32B 179.2(4) . . . . ?
C30B C31B C32B C33B -0.7(7) . . . . ?
C31B C32B C33B C34B -0.3(7) . . . . ?
C32B C33B C34B C35B -0.1(7) . . . . ?
C33B C34B C35B C30B 1.5(7) . . . . ?
C31B C30B C35B C34B -2.4(7) . . . . ?
P2B C30B C35B C34B -179.9(3) . . . . ?
C40B C36B C37B C38B 0.5(5) . . . . ?
Rh1B C36B C37B C38B 93.9(3) . . . . ?
C40B C36B C37B Rh1B -93.5(3) . . . . ?
C36B C37B C38B C42B -70.4(5) . . . . ?
Rh1B C37B C38B C42B 1.7(4) . . . . ?
C36B C37B C38B C39B 33.4(5) . . . . ?
Rh1B C37B C38B C39B 105.5(3) . . . . ?
C42B C38B C39B C40B 51.0(4) . . . . ?
C37B C38B C39B C40B -51.4(4) . . . . ?
C38B C39B C40B C41B -51.3(4) . . . . ?
C38B C39B C40B C36B 51.3(4) . . . . ?
C37B C36B C40B C41B 69.1(5) . . . . ?
Rh1B C36B C40B C41B -4.1(4) . . . . ?
C37B C36B C40B C39B -33.9(5) . . . . ?
Rh1B C36B C40B C39B -107.0(3) . . . . ?
C39B C40B C41B C42B 34.4(4) . . . . ?
C36B C40B C41B C42B -68.8(4) . . . . ?
C39B C40B C41B Rh1B 107.2(3) . . . . ?
C36B C40B C41B Rh1B 4.0(4) . . . . ?
C40B C41B C42B C38B -1.2(5) . . . . ?
Rh1B C41B C42B C38B -92.7(3) . . . . ?
C40B C41B C42B Rh1B 91.5(3) . . . . ?
C37B C38B C42B C41B 71.3(4) . . . . ?
C39B C38B C42B C41B -32.7(5) . . . . ?
C37B C38B C42B Rh1B -1.7(4) . . . . ?
C39B C38B C42B Rh1B -105.7(3) . . . . ?

_refine_diff_density_max         2.192
_refine_diff_density_min         -2.337
_refine_diff_density_rms         0.204
####################################################################### 
# 
# 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_mo_LCAR1069c_0m
_database_code_depnum_ccdc_archive 'CCDC 1874512'
_audit_update_record             
;
2018-10-22 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H35 N2 O2 P2 Rh'
_chemical_formula_weight         728.54
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_space_group_IT_number           61
_symmetry_space_group_name_H-M   Pbca
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.2279(14)
_cell_length_b                   21.336(2)
_cell_length_c                   21.634(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6567.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9822
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      31.46

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             2992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.656
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            144269
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.909
_diffrn_reflns_theta_max         31.543
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10963
_reflns_number_gt                8766
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3 v2015.9-0'
_computing_cell_refinement       'Bruker APEX3 v2015.9-0'
_computing_data_reduction        'Bruker SAINT V8.35A'
_computing_structure_solution    'SHELXT V2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'XCIF, SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+7.6390P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10963
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.67258(2) 0.60072(2) 0.47828(2) 0.01468(4) Uani 1 1 d . . . . .
N1 N 0.71675(19) 0.76634(11) 0.33894(11) 0.0523(6) Uani 1 1 d . . . . .
P1 P 0.80805(3) 0.60923(2) 0.42835(2) 0.01397(8) Uani 1 1 d . . . . .
P2 P 0.72070(3) 0.61004(2) 0.57502(2) 0.01651(9) Uani 1 1 d . . . . .
N2 N 0.47798(14) 0.59593(11) 0.67633(8) 0.0376(5) Uani 1 1 d . . . . .
O1 O 0.61747(9) 0.59158(6) 0.38991(5) 0.0182(2) Uani 1 1 d . . . . .
O2 O 0.53869(10) 0.59361(7) 0.51245(6) 0.0246(3) Uani 1 1 d . . . . .
C1 C 0.53164(13) 0.58145(9) 0.37660(8) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.51146(15) 0.57599(12) 0.30814(9) 0.0315(5) Uani 1 1 d . . . . .
H2A H 0.5348 0.6134 0.2868 0.047 Uiso 1 1 calc R U . . .
H2B H 0.4435 0.5723 0.3017 0.047 Uiso 1 1 calc R U . . .
H2C H 0.5430 0.5388 0.2916 0.047 Uiso 1 1 calc R U . . .
C3 C 0.45767(13) 0.57578(9) 0.41809(9) 0.0228(4) Uani 1 1 d . . . . .
H3 H 0.3975 0.5664 0.4015 0.027 Uiso 1 1 calc R U . . .
C4 C 0.46420(13) 0.58276(9) 0.48225(8) 0.0216(3) Uani 1 1 d . . . . .
C5 C 0.37650(16) 0.57621(13) 0.52046(10) 0.0357(5) Uani 1 1 d . . . . .
H5A H 0.3232 0.5943 0.4980 0.054 Uiso 1 1 calc R U . . .
H5B H 0.3847 0.5984 0.5598 0.054 Uiso 1 1 calc R U . . .
H5C H 0.3644 0.5317 0.5285 0.054 Uiso 1 1 calc R U . . .
C6 C 0.79117(12) 0.66804(8) 0.36716(8) 0.0174(3) Uani 1 1 d . . . . .
C7 C 0.73764(18) 0.72050(11) 0.38129(10) 0.0370(5) Uani 1 1 d . . . . .
H7 H 0.7144 0.7249 0.4222 0.044 Uiso 1 1 calc R U . . .
C9 C 0.74929(17) 0.75857(11) 0.28030(11) 0.0352(5) Uani 1 1 d . . . . .
H9 H 0.7359 0.7898 0.2503 0.042 Uiso 1 1 calc R U . . .
C10 C 0.80040(19) 0.70756(11) 0.26328(9) 0.0361(5) Uani 1 1 d . . . . .
H10 H 0.8211 0.7032 0.2218 0.043 Uiso 1 1 calc R U . . .
C11 C 0.82238(16) 0.66164(10) 0.30699(9) 0.0283(4) Uani 1 1 d . . . . .
H11 H 0.8586 0.6262 0.2954 0.034 Uiso 1 1 calc R U . . .
C12 C 0.84245(12) 0.53912(8) 0.38427(7) 0.0152(3) Uani 1 1 d . . . . .
C13 C 0.77640(12) 0.49201(8) 0.37401(8) 0.0179(3) Uani 1 1 d . . . . .
H13 H 0.7149 0.4963 0.3906 0.021 Uiso 1 1 calc R U . . .
C14 C 0.79873(13) 0.43908(8) 0.34020(8) 0.0201(3) Uani 1 1 d . . . . .
H14 H 0.7531 0.4072 0.3341 0.024 Uiso 1 1 calc R U . . .
C15 C 0.88714(14) 0.43282(9) 0.31550(8) 0.0225(4) Uani 1 1 d . . . . .
H15 H 0.9025 0.3965 0.2922 0.027 Uiso 1 1 calc R U . . .
C16 C 0.95407(14) 0.47904(9) 0.32435(8) 0.0218(4) Uani 1 1 d . . . . .
H16 H 1.0149 0.4746 0.3068 0.026 Uiso 1 1 calc R U . . .
C17 C 0.93227(13) 0.53176(9) 0.35885(8) 0.0202(3) Uani 1 1 d . . . . .
H17 H 0.9786 0.5631 0.3653 0.024 Uiso 1 1 calc R U . . .
C18 C 0.92087(12) 0.63124(8) 0.46268(8) 0.0174(3) Uani 1 1 d . . . . .
C19 C 0.95949(15) 0.69082(10) 0.45715(10) 0.0284(4) Uani 1 1 d . . . . .
H19 H 0.9280 0.7217 0.4333 0.034 Uiso 1 1 calc R U . . .
C21 C 1.09010(14) 0.66127(11) 0.52015(10) 0.0290(4) Uani 1 1 d . . . . .
H21 H 1.1483 0.6714 0.5392 0.035 Uiso 1 1 calc R U . . .
C20 C 1.04377(16) 0.70569(11) 0.48622(11) 0.0336(5) Uani 1 1 d . . . . .
H20 H 1.0692 0.7467 0.4825 0.040 Uiso 1 1 calc R U . . .
C22 C 1.05308(13) 0.60184(10) 0.52696(8) 0.0221(3) Uani 1 1 d . . . . .
H22 H 1.0854 0.5712 0.5507 0.027 Uiso 1 1 calc R U . . .
C23 C 0.96866(13) 0.58742(9) 0.49889(8) 0.0186(3) Uani 1 1 d . . . . .
H23 H 0.9425 0.5468 0.5043 0.022 Uiso 1 1 calc R U . . .
C24 C 0.80742(14) 0.66961(9) 0.59431(8) 0.0206(3) Uani 1 1 d . . . . .
C25 C 0.79500(18) 0.72959(11) 0.56915(10) 0.0346(5) Uani 1 1 d . . . . .
H25 H 0.7426 0.7374 0.5430 0.042 Uiso 1 1 calc R U . . .
C27 C 0.93586(18) 0.76497(11) 0.61810(11) 0.0370(5) Uani 1 1 d . . . . .
H27 H 0.9804 0.7973 0.6255 0.044 Uiso 1 1 calc R U . . .
C26 C 0.8572(2) 0.77726(11) 0.58157(11) 0.0394(6) Uani 1 1 d . . . . .
H26 H 0.8468 0.8181 0.5655 0.047 Uiso 1 1 calc R U . . .
C28 C 0.94953(16) 0.70675(10) 0.64346(10) 0.0301(4) Uani 1 1 d . . . . .
H28 H 1.0030 0.6989 0.6686 0.036 Uiso 1 1 calc R U . . .
C29 C 0.88507(14) 0.65945(9) 0.63227(9) 0.0240(4) Uani 1 1 d . . . . .
H29 H 0.8939 0.6195 0.6508 0.029 Uiso 1 1 calc R U . . .
C30 C 0.76255(12) 0.53912(8) 0.61441(8) 0.0173(3) Uani 1 1 d . . . . .
C31 C 0.79350(12) 0.48830(8) 0.57972(8) 0.0181(3) Uani 1 1 d . . . . .
H31 H 0.7974 0.4919 0.5360 0.022 Uiso 1 1 calc R U . . .
C32 C 0.81886(13) 0.43216(9) 0.60816(9) 0.0212(3) Uani 1 1 d . . . . .
H32 H 0.8401 0.3978 0.5840 0.025 Uiso 1 1 calc R U . . .
C33 C 0.81299(14) 0.42663(10) 0.67174(9) 0.0246(4) Uani 1 1 d . . . . .
H33 H 0.8294 0.3882 0.6912 0.029 Uiso 1 1 calc R U . . .
C34 C 0.78332(14) 0.47688(10) 0.70712(9) 0.0253(4) Uani 1 1 d . . . . .
H34 H 0.7798 0.4730 0.7508 0.030 Uiso 1 1 calc R U . . .
C35 C 0.75872(14) 0.53290(9) 0.67902(8) 0.0224(4) Uani 1 1 d . . . . .
H35 H 0.7391 0.5674 0.7036 0.027 Uiso 1 1 calc R U . . .
C36 C 0.62195(13) 0.63129(9) 0.62667(8) 0.0221(4) Uani 1 1 d . . . . .
C37 C 0.55611(14) 0.58518(11) 0.64165(9) 0.0268(4) Uani 1 1 d . . . . .
H37 H 0.5665 0.5439 0.6268 0.032 Uiso 1 1 calc R U . . .
C39 C 0.46442(17) 0.65534(14) 0.69643(10) 0.0406(6) Uani 1 1 d . . . . .
H39 H 0.4103 0.6640 0.7207 0.049 Uiso 1 1 calc R U . . .
C40 C 0.52484(19) 0.70360(13) 0.68356(10) 0.0400(6) Uani 1 1 d . . . . .
H40 H 0.5124 0.7446 0.6985 0.048 Uiso 1 1 calc R U . . .
C41 C 0.60535(16) 0.69156(11) 0.64795(9) 0.0307(4) Uani 1 1 d . . . . .
H41 H 0.6481 0.7244 0.6385 0.037 Uiso 1 1 calc R 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 O2 2.0491(14) . ?
Rh1 O1 2.0756(12) . ?
Rh1 P2 2.2110(5) . ?
Rh1 P1 2.2170(5) . ?
N1 C9 1.360(3) . ?
N1 C7 1.373(3) . ?
P1 C18 1.8299(18) . ?
P1 C6 1.8396(17) . ?
P1 C12 1.8403(17) . ?
P2 C24 1.820(2) . ?
P2 C30 1.8359(18) . ?
P2 C36 1.8514(19) . ?
N2 C39 1.354(3) . ?
N2 C37 1.361(3) . ?
O1 C1 1.273(2) . ?
O2 C4 1.266(2) . ?
C1 C3 1.389(3) . ?
C1 C2 1.513(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.399(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.503(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.382(3) . ?
C6 C7 1.388(3) . ?
C7 H7 0.9500 . ?
C9 C10 1.360(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.394(2) . ?
C12 C17 1.400(2) . ?
C13 C14 1.382(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.390(3) . ?
C18 C23 1.396(2) . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C21 C20 1.368(3) . ?
C21 C22 1.381(3) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.394(3) . ?
C24 C25 1.402(3) . ?
C25 C26 1.375(3) . ?
C25 H25 0.9500 . ?
C27 C28 1.372(3) . ?
C27 C26 1.395(4) . ?
C27 H27 0.9500 . ?
C26 H26 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.390(2) . ?
C30 C35 1.405(2) . ?
C31 C32 1.394(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.386(3) . ?
C36 C37 1.397(3) . ?
C37 H37 0.9500 . ?
C39 C40 1.370(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.404(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?

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 O1 88.51(5) . . ?
O2 Rh1 P2 87.31(4) . . ?
O1 Rh1 P2 175.82(4) . . ?
O2 Rh1 P1 171.95(4) . . ?
O1 Rh1 P1 83.53(4) . . ?
P2 Rh1 P1 100.643(18) . . ?
C9 N1 C7 117.5(2) . . ?
C18 P1 C6 103.39(8) . . ?
C18 P1 C12 100.70(8) . . ?
C6 P1 C12 102.50(8) . . ?
C18 P1 Rh1 125.86(6) . . ?
C6 P1 Rh1 107.04(6) . . ?
C12 P1 Rh1 114.65(6) . . ?
C24 P2 C30 104.44(8) . . ?
C24 P2 C36 101.84(9) . . ?
C30 P2 C36 99.66(8) . . ?
C24 P2 Rh1 119.32(6) . . ?
C30 P2 Rh1 117.75(6) . . ?
C36 P2 Rh1 110.99(6) . . ?
C39 N2 C37 116.8(2) . . ?
C1 O1 Rh1 125.93(11) . . ?
C4 O2 Rh1 127.26(12) . . ?
O1 C1 C3 126.55(16) . . ?
O1 C1 C2 114.62(16) . . ?
C3 C1 C2 118.83(17) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 C4 125.57(18) . . ?
C1 C3 H3 117.2 . . ?
C4 C3 H3 117.2 . . ?
O2 C4 C3 125.94(17) . . ?
O2 C4 C5 115.34(16) . . ?
C3 C4 C5 118.72(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 117.61(17) . . ?
C11 C6 P1 124.63(15) . . ?
C7 C6 P1 117.60(14) . . ?
N1 C7 C6 123.1(2) . . ?
N1 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C10 C9 N1 122.13(19) . . ?
C10 C9 H9 118.9 . . ?
N1 C9 H9 118.9 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C6 C11 C10 119.8(2) . . ?
C6 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C17 118.16(16) . . ?
C13 C12 P1 119.31(13) . . ?
C17 C12 P1 122.51(13) . . ?
C14 C13 C12 121.22(16) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 119.73(17) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.48(17) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 119.93(17) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.47(17) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C19 C18 C23 117.91(17) . . ?
C19 C18 P1 123.12(14) . . ?
C23 C18 P1 118.88(13) . . ?
C18 C19 C20 120.7(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C20 C21 C22 120.64(19) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C23 C22 C21 119.31(18) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C18 121.41(17) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
C29 C24 C25 118.09(19) . . ?
C29 C24 P2 124.32(15) . . ?
C25 C24 P2 117.59(15) . . ?
C26 C25 C24 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C25 C26 C27 119.2(2) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C27 C28 C29 119.7(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C24 120.96(19) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C31 C30 C35 118.41(16) . . ?
C31 C30 P2 119.67(13) . . ?
C35 C30 P2 121.80(14) . . ?
C30 C31 C32 120.91(16) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 119.78(17) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.18(18) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 120.18(17) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 120.53(17) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
C41 C36 C37 117.52(19) . . ?
C41 C36 P2 123.84(17) . . ?
C37 C36 P2 118.47(15) . . ?
N2 C37 C36 123.9(2) . . ?
N2 C37 H37 118.1 . . ?
C36 C37 H37 118.1 . . ?
N2 C39 C40 123.3(2) . . ?
N2 C39 H39 118.3 . . ?
C40 C39 H39 118.3 . . ?
C39 C40 C41 119.1(2) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C36 C41 C40 119.4(2) . . ?
C36 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O1 C1 C3 1.4(3) . . . . ?
Rh1 O1 C1 C2 -179.19(13) . . . . ?
O1 C1 C3 C4 2.7(3) . . . . ?
C2 C1 C3 C4 -176.7(2) . . . . ?
Rh1 O2 C4 C3 -2.7(3) . . . . ?
Rh1 O2 C4 C5 176.37(15) . . . . ?
C1 C3 C4 O2 -2.0(3) . . . . ?
C1 C3 C4 C5 178.9(2) . . . . ?
C18 P1 C6 C11 89.59(18) . . . . ?
C12 P1 C6 C11 -14.79(19) . . . . ?
Rh1 P1 C6 C11 -135.76(16) . . . . ?
C18 P1 C6 C7 -95.17(18) . . . . ?
C12 P1 C6 C7 160.46(17) . . . . ?
Rh1 P1 C6 C7 39.48(18) . . . . ?
C9 N1 C7 C6 1.2(4) . . . . ?
C11 C6 C7 N1 -1.6(4) . . . . ?
P1 C6 C7 N1 -177.2(2) . . . . ?
C7 N1 C9 C10 0.2(4) . . . . ?
N1 C9 C10 C11 -1.2(4) . . . . ?
C7 C6 C11 C10 0.7(3) . . . . ?
P1 C6 C11 C10 175.91(17) . . . . ?
C9 C10 C11 C6 0.7(3) . . . . ?
C18 P1 C12 C13 151.11(14) . . . . ?
C6 P1 C12 C13 -102.44(14) . . . . ?
Rh1 P1 C12 C13 13.15(15) . . . . ?
C18 P1 C12 C17 -30.75(16) . . . . ?
C6 P1 C12 C17 75.71(15) . . . . ?
Rh1 P1 C12 C17 -168.70(12) . . . . ?
C17 C12 C13 C14 0.6(2) . . . . ?
P1 C12 C13 C14 178.82(13) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C16 C17 C12 -0.8(3) . . . . ?
C13 C12 C17 C16 0.2(3) . . . . ?
P1 C12 C17 C16 -177.94(14) . . . . ?
C6 P1 C18 C19 20.99(18) . . . . ?
C12 P1 C18 C19 126.74(17) . . . . ?
Rh1 P1 C18 C19 -101.94(16) . . . . ?
C6 P1 C18 C23 -162.42(14) . . . . ?
C12 P1 C18 C23 -56.67(15) . . . . ?
Rh1 P1 C18 C23 74.65(15) . . . . ?
C23 C18 C19 C20 0.9(3) . . . . ?
P1 C18 C19 C20 177.49(17) . . . . ?
C22 C21 C20 C19 -1.3(3) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C18 1.4(3) . . . . ?
C19 C18 C23 C22 -1.9(3) . . . . ?
P1 C18 C23 C22 -178.69(14) . . . . ?
C30 P2 C24 C29 -1.34(18) . . . . ?
C36 P2 C24 C29 102.02(17) . . . . ?
Rh1 P2 C24 C29 -135.46(15) . . . . ?
C30 P2 C24 C25 178.60(16) . . . . ?
C36 P2 C24 C25 -78.03(17) . . . . ?
Rh1 P2 C24 C25 44.49(18) . . . . ?
C29 C24 C25 C26 -0.2(3) . . . . ?
P2 C24 C25 C26 179.8(2) . . . . ?
C24 C25 C26 C27 2.3(4) . . . . ?
C28 C27 C26 C25 -2.5(4) . . . . ?
C26 C27 C28 C29 0.6(4) . . . . ?
C27 C28 C29 C24 1.6(3) . . . . ?
C25 C24 C29 C28 -1.8(3) . . . . ?
P2 C24 C29 C28 178.19(16) . . . . ?
C24 P2 C30 C31 -113.11(15) . . . . ?
C36 P2 C30 C31 141.89(15) . . . . ?
Rh1 P2 C30 C31 21.88(17) . . . . ?
C24 P2 C30 C35 71.05(17) . . . . ?
C36 P2 C30 C35 -33.94(17) . . . . ?
Rh1 P2 C30 C35 -153.96(14) . . . . ?
C35 C30 C31 C32 0.9(3) . . . . ?
P2 C30 C31 C32 -175.06(14) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C33 C34 C35 C30 0.7(3) . . . . ?
C31 C30 C35 C34 -1.4(3) . . . . ?
P2 C30 C35 C34 174.49(15) . . . . ?
C24 P2 C36 C41 27.23(18) . . . . ?
C30 P2 C36 C41 134.35(17) . . . . ?
Rh1 P2 C36 C41 -100.82(16) . . . . ?
C24 P2 C36 C37 -157.64(15) . . . . ?
C30 P2 C36 C37 -50.53(16) . . . . ?
Rh1 P2 C36 C37 74.30(15) . . . . ?
C39 N2 C37 C36 0.6(3) . . . . ?
C41 C36 C37 N2 -0.9(3) . . . . ?
P2 C36 C37 N2 -176.31(15) . . . . ?
C37 N2 C39 C40 -0.1(3) . . . . ?
N2 C39 C40 C41 -0.2(4) . . . . ?
C37 C36 C41 C40 0.5(3) . . . . ?
P2 C36 C41 C40 175.70(16) . . . . ?
C39 C40 C41 C36 0.0(3) . . . . ?

_refine_diff_density_max         0.776
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.083
