# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1505499'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H29 Cl3 F3 N O P Rh'
_chemical_formula_weight         788.83

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        '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                   12.3494(6)
_cell_length_b                   14.4492(7)
_cell_length_c                   20.1293(9)
_cell_angle_alpha                69.671(2)
_cell_angle_beta                 79.770(2)
_cell_angle_gamma                76.835(2)
_cell_volume                     3260.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16973
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      28.80

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.868
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            163285
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.139
_diffrn_reflns_theta_max         28.796
_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             16973
_reflns_number_gt                13770
_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 ApexII'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  ?

_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)+(0.0518P)²+14.7288P] 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         16973
_refine_ls_number_parameters     829
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
Cl1D Cl 0.37534(11) 1.41218(9) 0.31069(6) 0.0420(3) Uani 1 1 d . . . . .
Cl2D Cl 0.61738(12) 1.37403(12) 0.31668(8) 0.0549(3) Uani 1 1 d . . . . .
Cl3D Cl 0.54521(13) 0.37313(13) -0.00558(9) 0.0615(4) Uani 1 1 d . . . . .
Cl4D Cl 0.46791(15) 0.44715(15) -0.14714(9) 0.0700(5) Uani 1 1 d . . . . .
F1A F 0.5967(2) 0.41563(19) 0.48021(14) 0.0353(6) Uani 1 1 d . . . . .
F3B F 1.1879(2) 0.41834(19) -0.24921(12) 0.0362(6) Uani 1 1 d . . . . .
F2A F 1.2985(2) 0.6695(2) 0.26828(14) 0.0370(6) Uani 1 1 d . . . . .
F1 F 1.2501(3) 0.5657(2) 0.15859(16) 0.0431(7) Uani 1 1 d . . . . .
F2B F 0.6475(2) 0.3047(2) 0.13736(15) 0.0420(6) Uani 1 1 d . . . . .
C001 C 0.4828(4) 1.3954(4) 0.3619(2) 0.0419(11) Uani 1 1 d . . . . .
H00A H 0.4754 1.3389 0.4050 0.050 Uiso 1 1 calc R U . . .
H00B H 0.4749 1.4546 0.3760 0.050 Uiso 1 1 calc R U . . .
C072 C 0.4298(5) 0.4141(5) -0.0536(3) 0.0528(14) Uani 1 1 d . . . . .
H07A H 0.3835 0.4718 -0.0425 0.063 Uiso 1 1 calc R U . . .
H07B H 0.3856 0.3613 -0.0389 0.063 Uiso 1 1 calc R U . . .
F3A F 0.9963(2) 0.64162(19) 0.72906(12) 0.0327(5) Uani 1 1 d . . . . .
C8B C 1.2211(3) 0.0959(3) 0.20969(17) 0.0178(6) Uani 1 1 d . . . . .
C8A C 0.7709(3) 0.8753(3) 0.29924(16) 0.0153(6) Uani 1 1 d . . . . .
C12A C 0.4743(3) 1.1460(3) 0.35027(19) 0.0200(7) Uani 1 1 d . . . . .
H12A H 0.4257 1.1856 0.3748 0.024 Uiso 1 1 calc R U . . .
C17A C 0.6935(3) 0.9726(3) 0.18064(17) 0.0181(6) Uani 1 1 d . . . . .
H17A H 0.7432 0.9293 0.1596 0.022 Uiso 1 1 calc R U . . .
C16A C 0.6185(3) 1.0517(3) 0.13958(18) 0.0222(7) Uani 1 1 d . . . . .
H16A H 0.6185 1.0601 0.0916 0.027 Uiso 1 1 calc R U . . .
C16B C 1.3735(3) -0.0875(3) 0.36767(17) 0.0197(7) Uani 1 1 d . . . . .
H16B H 1.3739 -0.0980 0.4159 0.024 Uiso 1 1 calc R U . . .
C13B C 1.5173(3) -0.1993(3) 0.22560(19) 0.0213(7) Uani 1 1 d . . . . .
H13B H 1.5684 -0.2540 0.2491 0.026 Uiso 1 1 calc R U . . .
C9B C 1.2965(3) 0.0098(3) 0.25638(17) 0.0162(6) Uani 1 1 d . . . . .
C11B C 1.4320(3) -0.0937(3) 0.11942(18) 0.0199(7) Uani 1 1 d . . . . .
H11B H 1.4292 -0.0785 0.0708 0.024 Uiso 1 1 calc R U . . .
C10B C 1.3700(3) -0.0564(2) 0.22408(17) 0.0151(6) Uani 1 1 d . . . . .
C9A C 0.6936(3) 0.9588(3) 0.25175(17) 0.0151(6) Uani 1 1 d . . . . .
C10A C 0.6184(3) 1.0245(2) 0.28322(17) 0.0144(6) Uani 1 1 d . . . . .
C15A C 0.5454(3) 1.1168(3) 0.17000(18) 0.0223(7) Uani 1 1 d . . . . .
H15A H 0.4970 1.1694 0.1422 0.027 Uiso 1 1 calc R U . . .
C11A C 0.5523(3) 1.0646(3) 0.38661(18) 0.0173(6) Uani 1 1 d . . . . .
H11A H 0.5537 1.0512 0.4351 0.021 Uiso 1 1 calc R U . . .
C1B C 1.1076(3) 0.0282(3) 0.14313(17) 0.0180(6) Uani 1 1 d . . . . .
H1B H 1.0467 0.0713 0.1627 0.022 Uiso 1 1 calc R U . . .
C17B C 1.2980(3) -0.0069(3) 0.32824(17) 0.0178(6) Uani 1 1 d . . . . .
H17B H 1.2491 0.0353 0.3505 0.021 Uiso 1 1 calc R U . . .
C15B C 1.4467(3) -0.1511(3) 0.33608(18) 0.0196(7) Uani 1 1 d . . . . .
H15B H 1.4972 -0.2029 0.3627 0.024 Uiso 1 1 calc R U . . .
C14A C 0.5427(3) 1.1048(3) 0.24300(18) 0.0173(6) Uani 1 1 d . . . . .
C18A C 0.7898(3) 0.6270(3) 0.45262(17) 0.0161(6) Uani 1 1 d . . . . .
C1A C 0.8767(3) 0.9563(2) 0.36402(17) 0.0147(6) Uani 1 1 d . . . . .
H1A H 0.9402 0.9170 0.3432 0.018 Uiso 1 1 calc R U . . .
C2A C 0.8585(3) 1.0672(3) 0.31400(18) 0.0192(6) Uani 1 1 d . . . . .
H2A1 H 0.9090 1.0750 0.2704 0.023 Uiso 1 1 calc R U . . .
H2A2 H 0.7820 1.0895 0.3020 0.023 Uiso 1 1 calc R U . . .
C14B C 1.4457(3) -0.1380(3) 0.26307(18) 0.0175(6) Uani 1 1 d . . . . .
C30B C 1.1586(3) 0.3042(3) -0.03026(17) 0.0169(6) Uani 1 1 d . . . . .
C18B C 1.1740(3) 0.3476(3) 0.09617(18) 0.0201(7) Uani 1 1 d . . . . .
C6A C 0.9089(3) 0.9668(3) 0.43244(18) 0.0183(6) Uani 1 1 d . . . . .
H6A H 0.9446 0.9049 0.4661 0.022 Uiso 1 1 calc R U . . .
C6B C 1.0728(3) 0.0183(3) 0.07515(18) 0.0205(7) Uani 1 1 d . . . . .
H6B H 1.0423 0.0813 0.0401 0.025 Uiso 1 1 calc R U . . .
C13A C 0.4698(3) 1.1668(3) 0.27909(18) 0.0208(7) Uani 1 1 d . . . . .
H13A H 0.4193 1.2212 0.2547 0.025 Uiso 1 1 calc R U . . .
C2B C 1.1174(3) -0.0816(3) 0.19473(18) 0.0223(7) Uani 1 1 d . . . . .
H2B1 H 1.1936 -0.1092 0.2063 0.027 Uiso 1 1 calc R U . . .
H2B2 H 1.0682 -0.0851 0.2385 0.027 Uiso 1 1 calc R U . . .
C3A C 0.8846(4) 1.1261(3) 0.3590(2) 0.0267(8) Uani 1 1 d . . . . .
H3A H 0.9004 1.1935 0.3325 0.032 Uiso 1 1 calc R U . . .
C32A C 0.8689(3) 0.7303(3) 0.64436(18) 0.0220(7) Uani 1 1 d . . . . .
H32A H 0.8256 0.7618 0.6759 0.026 Uiso 1 1 calc R U . . .
C33B C 1.1780(3) 0.3806(3) -0.17707(18) 0.0235(7) Uani 1 1 d . . . . .
C3B C 1.0813(4) -0.1378(3) 0.1520(2) 0.0347(10) Uani 1 1 d . . . . .
H3B H 1.0584 -0.2022 0.1799 0.042 Uiso 1 1 calc R U . . .
C25B C 0.9407(3) 0.2683(3) 0.15554(18) 0.0217(7) Uani 1 1 d . . . . .
H25B H 0.9864 0.2608 0.1898 0.026 Uiso 1 1 calc R U . . .
C25A C 1.0163(3) 0.6427(3) 0.34798(18) 0.0181(6) Uani 1 1 d . . . . .
H25A H 0.9604 0.6098 0.3471 0.022 Uiso 1 1 calc R U . . .
C23A C 0.7415(3) 0.6250(3) 0.39539(18) 0.0209(7) Uani 1 1 d . . . . .
H23A H 0.7524 0.6726 0.3509 0.025 Uiso 1 1 calc R U . . .
C30A C 0.9037(3) 0.7033(3) 0.52950(17) 0.0164(6) Uani 1 1 d . . . . .
C26A C 1.1185(3) 0.6295(3) 0.30708(18) 0.0223(7) Uani 1 1 d . . . . .
H26A H 1.1319 0.5874 0.2794 0.027 Uiso 1 1 calc R U . . .
C12B C 1.5104(3) -0.1771(3) 0.15433(19) 0.0233(7) Uani 1 1 d . . . . .
H12B H 1.5570 -0.2165 0.1290 0.028 Uiso 1 1 calc R U . . .
C34A C 1.0317(3) 0.6127(3) 0.61885(19) 0.0229(7) Uani 1 1 d . . . . .
H34A H 1.0961 0.5669 0.6335 0.028 Uiso 1 1 calc R U . . .
C5A C 0.8064(3) 1.0251(3) 0.4632(2) 0.0248(7) Uani 1 1 d . . . . .
H5A H 0.7616 0.9995 0.5050 0.030 Uiso 1 1 calc R U . . .
C31A C 0.8385(3) 0.7508(3) 0.57664(17) 0.0181(6) Uani 1 1 d . . . . .
H31A H 0.7739 0.7968 0.5626 0.022 Uiso 1 1 calc R U . . .
C29A C 1.0821(3) 0.7529(3) 0.39119(18) 0.0189(6) Uani 1 1 d . . . . .
H29A H 1.0702 0.7935 0.4199 0.023 Uiso 1 1 calc R U . . .
C21A C 0.6611(3) 0.4849(3) 0.4705(2) 0.0241(7) Uani 1 1 d . . . . .
C31B C 1.1683(3) 0.4039(3) -0.06481(19) 0.0237(7) Uani 1 1 d . . . . .
H31B H 1.1681 0.4451 -0.0381 0.028 Uiso 1 1 calc R U . . .
C19A C 0.7718(3) 0.5553(3) 0.51920(19) 0.0209(7) Uani 1 1 d . . . . .
H19A H 0.8038 0.5551 0.5578 0.025 Uiso 1 1 calc R U . . .
C35B C 1.1609(3) 0.2427(3) -0.07129(18) 0.0205(7) Uani 1 1 d . . . . .
H35B H 1.1573 0.1752 -0.0488 0.025 Uiso 1 1 calc R U . . .
C34B C 1.1684(3) 0.2817(3) -0.14540(18) 0.0227(7) Uani 1 1 d . . . . .
H34B H 1.1670 0.2416 -0.1727 0.027 Uiso 1 1 calc R U . . .
C26B C 0.8251(3) 0.2812(3) 0.17213(19) 0.0240(7) Uani 1 1 d . . . . .
H26B H 0.7927 0.2838 0.2170 0.029 Uiso 1 1 calc R U . . .
C7A C 0.9806(3) 1.0498(3) 0.3978(2) 0.0274(8) Uani 1 1 d . . . . .
H7A1 H 1.0056 1.0708 0.4324 0.033 Uiso 1 1 calc R U . . .
H7A2 H 1.0435 1.0319 0.3654 0.033 Uiso 1 1 calc R U . . .
C27B C 0.7602(3) 0.2901(3) 0.1213(2) 0.0290(8) Uani 1 1 d . . . . .
C4A C 0.7920(4) 1.1192(3) 0.4198(2) 0.0304(9) Uani 1 1 d . . . . .
H4A H 0.7352 1.1713 0.4257 0.036 Uiso 1 1 calc R U . . .
C27A C 1.1991(3) 0.6802(3) 0.30855(19) 0.0235(7) Uani 1 1 d . . . . .
C28A C 1.1841(3) 0.7416(3) 0.35010(19) 0.0217(7) Uani 1 1 d . . . . .
H28A H 1.2405 0.7743 0.3506 0.026 Uiso 1 1 calc R U . . .
C24A C 0.9970(3) 0.7045(2) 0.39024(17) 0.0160(6) Uani 1 1 d . . . . .
C20A C 0.7065(3) 0.4842(3) 0.5282(2) 0.0248(7) Uani 1 1 d . . . . .
H20A H 0.6938 0.4369 0.5726 0.030 Uiso 1 1 calc R U . . .
C23B C 1.2798(3) 0.3383(3) 0.1146(2) 0.0272(8) Uani 1 1 d . . . . .
H23B H 1.3334 0.2820 0.1130 0.033 Uiso 1 1 calc R U . . .
C22A C 0.6777(3) 0.5535(3) 0.4039(2) 0.0258(8) Uani 1 1 d . . . . .
H22A H 0.6467 0.5519 0.3655 0.031 Uiso 1 1 calc R U . . .
C33A C 0.9647(3) 0.6620(3) 0.66333(18) 0.0213(7) Uani 1 1 d . . . . .
C35A C 1.0000(3) 0.6336(3) 0.55183(19) 0.0218(7) Uani 1 1 d . . . . .
H35A H 1.0434 0.6007 0.5211 0.026 Uiso 1 1 calc R U . . .
C5B C 1.1698(3) -0.0476(3) 0.0468(2) 0.0286(8) Uani 1 1 d . . . . .
H5B H 1.2173 -0.0271 0.0052 0.034 Uiso 1 1 calc R U . . .
C19B C 1.0947(3) 0.4329(3) 0.0978(2) 0.0263(8) Uani 1 1 d . . . . .
H19B H 1.0238 0.4405 0.0848 0.032 Uiso 1 1 calc R U . . .
C24B C 0.9887(3) 0.2665(3) 0.08725(18) 0.0193(7) Uani 1 1 d . . . . .
C20B C 1.1206(4) 0.5066(3) 0.1188(2) 0.0302(9) Uani 1 1 d . . . . .
H20B H 1.0676 0.5633 0.1202 0.036 Uiso 1 1 calc R U . . .
C29B C 0.9196(3) 0.2727(3) 0.0380(2) 0.0287(8) Uani 1 1 d . . . . .
H29B H 0.9509 0.2693 -0.0068 0.034 Uiso 1 1 calc R U . . .
C32B C 1.1785(4) 0.4433(3) -0.1390(2) 0.0279(8) Uani 1 1 d . . . . .
H32B H 1.1854 0.5100 -0.1621 0.033 Uiso 1 1 calc R U . . .
C4B C 1.1749(4) -0.1404(3) 0.0921(2) 0.0364(10) Uani 1 1 d . . . . .
H4B H 1.2263 -0.1967 0.0879 0.044 Uiso 1 1 calc R U . . .
C21B C 1.2263(4) 0.4939(3) 0.1373(2) 0.0309(9) Uani 1 1 d . . . . .
C7B C 0.9917(4) -0.0565(3) 0.1111(2) 0.0324(9) Uani 1 1 d . . . . .
H7B1 H 0.9306 -0.0327 0.1421 0.039 Uiso 1 1 calc R U . . .
H7B2 H 0.9631 -0.0766 0.0773 0.039 Uiso 1 1 calc R U . . .
C22B C 1.3073(4) 0.4119(3) 0.1355(2) 0.0323(9) Uani 1 1 d . . . . .
H22B H 1.3784 0.4057 0.1477 0.039 Uiso 1 1 calc R U . . .
C28B C 0.8044(4) 0.2838(4) 0.0546(2) 0.0382(10) Uani 1 1 d . . . . .
H28B H 0.7583 0.2870 0.0218 0.046 Uiso 1 1 calc R U . . .
N1B N 1.3633(2) -0.0374(2) 0.15332(14) 0.0140(5) Uani 1 1 d . . . . .
N1A N 0.6235(2) 1.0066(2) 0.35407(14) 0.0147(5) Uani 1 1 d . . . . .
O1B O 1.1574(2) 0.1562(2) 0.23386(13) 0.0260(6) Uani 1 1 d . . . . .
O1A O 0.8362(2) 0.81450(19) 0.27604(13) 0.0209(5) Uani 1 1 d . . . . .
P1B P 1.14073(7) 0.25079(6) 0.06747(4) 0.01618(16) Uani 1 1 d . . . . .
P1A P 0.86136(7) 0.72980(6) 0.44112(4) 0.01310(15) Uani 1 1 d . . . . .
Cl1B Cl 1.40061(7) 0.15377(7) 0.02343(4) 0.02188(17) Uani 1 1 d . . . . .
Cl1A Cl 0.59254(6) 0.81545(6) 0.48521(4) 0.01805(15) Uani 1 1 d . . . . .
Rh1B Rh 1.24910(2) 0.09567(2) 0.11145(2) 0.01542(7) Uani 1 1 d . . . . .
Rh1A Rh 0.74279(2) 0.87924(2) 0.39650(2) 0.01308(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
Cl1D C001 1.746(5) . ?
Cl2D C001 1.764(5) . ?
Cl3D C072 1.739(6) . ?
Cl4D C072 1.777(6) . ?
F1A C21A 1.357(4) . ?
F3B C33B 1.356(4) . ?
F2A C27A 1.354(4) . ?
F1 C21B 1.357(5) . ?
F2B C27B 1.356(5) . ?
C001 H00A 0.9700 . ?
C001 H00B 0.9700 . ?
C072 H07A 0.9700 . ?
C072 H07B 0.9700 . ?
F3A C33A 1.360(4) . ?
C8B O1B 1.209(4) . ?
C8B C9B 1.505(5) . ?
C8B Rh1B 1.947(3) . ?
C8A O1A 1.212(4) . ?
C8A C9A 1.509(4) . ?
C8A Rh1A 1.945(3) . ?
C12A C13A 1.367(5) . ?
C12A C11A 1.408(5) . ?
C12A H12A 0.9300 . ?
C17A C9A 1.375(4) . ?
C17A C16A 1.407(5) . ?
C17A H17A 0.9300 . ?
C16A C15A 1.375(5) . ?
C16A H16A 0.9300 . ?
C16B C15B 1.374(5) . ?
C16B C17B 1.408(5) . ?
C16B H16B 0.9300 . ?
C13B C12B 1.371(5) . ?
C13B C14B 1.417(5) . ?
C13B H13B 0.9300 . ?
C9B C17B 1.384(4) . ?
C9B C10B 1.411(5) . ?
C11B N1B 1.309(4) . ?
C11B C12B 1.416(5) . ?
C11B H11B 0.9300 . ?
C10B N1B 1.368(4) . ?
C10B C14B 1.412(5) . ?
C9A C10A 1.405(4) . ?
C10A N1A 1.369(4) . ?
C10A C14A 1.413(4) . ?
C15A C14A 1.414(5) . ?
C15A H15A 0.9300 . ?
C11A N1A 1.321(4) . ?
C11A H11A 0.9300 . ?
C1B C2B 1.557(5) . ?
C1B C6B 1.565(5) . ?
C1B Rh1B 2.088(3) . ?
C1B H1B 0.9800 . ?
C17B H17B 0.9300 . ?
C15B C14B 1.417(5) . ?
C15B H15B 0.9300 . ?
C14A C13A 1.413(5) . ?
C18A C23A 1.400(5) . ?
C18A C19A 1.398(5) . ?
C18A P1A 1.824(3) . ?
C1A C2A 1.557(5) . ?
C1A C6A 1.564(4) . ?
C1A Rh1A 2.086(3) . ?
C1A H1A 0.9800 . ?
C2A C3A 1.555(5) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C30B C31B 1.389(5) . ?
C30B C35B 1.401(5) . ?
C30B P1B 1.839(3) . ?
C18B C23B 1.386(5) . ?
C18B C19B 1.395(5) . ?
C18B P1B 1.835(4) . ?
C6A C5A 1.513(5) . ?
C6A C7A 1.546(5) . ?
C6A H6A 0.9800 . ?
C6B C5B 1.511(5) . ?
C6B C7B 1.546(5) . ?
C6B H6B 0.9800 . ?
C13A H13A 0.9300 . ?
C2B C3B 1.544(6) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3A C4A 1.511(6) . ?
C3A C7A 1.539(6) . ?
C3A H3A 0.9800 . ?
C32A C33A 1.373(5) . ?
C32A C31A 1.392(5) . ?
C32A H32A 0.9300 . ?
C33B C34B 1.372(5) . ?
C33B C32B 1.376(5) . ?
C3B C4B 1.519(7) . ?
C3B C7B 1.531(6) . ?
C3B H3B 0.9800 . ?
C25B C26B 1.392(5) . ?
C25B C24B 1.404(5) . ?
C25B H25B 0.9300 . ?
C25A C26A 1.392(5) . ?
C25A C24A 1.392(5) . ?
C25A H25A 0.9300 . ?
C23A C22A 1.385(5) . ?
C23A H23A 0.9300 . ?
C30A C31A 1.397(4) . ?
C30A C35A 1.400(5) . ?
C30A P1A 1.831(3) . ?
C26A C27A 1.373(6) . ?
C26A H26A 0.9300 . ?
C12B H12B 0.9300 . ?
C34A C35A 1.384(5) . ?
C34A C33A 1.381(5) . ?
C34A H34A 0.9300 . ?
C5A C4A 1.327(6) . ?
C5A H5A 0.9300 . ?
C31A H31A 0.9300 . ?
C29A C28A 1.389(5) . ?
C29A C24A 1.394(5) . ?
C29A H29A 0.9300 . ?
C21A C20A 1.372(5) . ?
C21A C22A 1.377(5) . ?
C31B C32B 1.394(5) . ?
C31B H31B 0.9300 . ?
C19A C20A 1.391(5) . ?
C19A H19A 0.9300 . ?
C35B C34B 1.394(5) . ?
C35B H35B 0.9300 . ?
C34B H34B 0.9300 . ?
C26B C27B 1.364(6) . ?
C26B H26B 0.9300 . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C27B C28B 1.381(6) . ?
C4A H4A 0.9300 . ?
C27A C28A 1.380(5) . ?
C28A H28A 0.9300 . ?
C24A P1A 1.833(3) . ?
C20A H20A 0.9300 . ?
C23B C22B 1.397(5) . ?
C23B H23B 0.9300 . ?
C22A H22A 0.9300 . ?
C35A H35A 0.9300 . ?
C5B C4B 1.328(6) . ?
C5B H5B 0.9300 . ?
C19B C20B 1.389(6) . ?
C19B H19B 0.9300 . ?
C24B C29B 1.386(5) . ?
C24B P1B 1.828(4) . ?
C20B C21B 1.376(6) . ?
C20B H20B 0.9300 . ?
C29B C28B 1.387(6) . ?
C29B H29B 0.9300 . ?
C32B H32B 0.9300 . ?
C4B H4B 0.9300 . ?
C21B C22B 1.372(6) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C22B H22B 0.9300 . ?
C28B H28B 0.9300 . ?
N1B Rh1B 2.111(3) . ?
N1A Rh1A 2.100(3) . ?
P1B Rh1B 2.2966(9) . ?
P1A Rh1A 2.3006(8) . ?
Cl1B Rh1B 2.4186(9) . ?
Cl1A Rh1A 2.4372(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
Cl1D C001 Cl2D 113.1(3) . . ?
Cl1D C001 H00A 108.9 . . ?
Cl2D C001 H00A 108.9 . . ?
Cl1D C001 H00B 108.9 . . ?
Cl2D C001 H00B 108.9 . . ?
H00A C001 H00B 107.8 . . ?
Cl3D C072 Cl4D 112.6(3) . . ?
Cl3D C072 H07A 109.1 . . ?
Cl4D C072 H07A 109.1 . . ?
Cl3D C072 H07B 109.1 . . ?
Cl4D C072 H07B 109.1 . . ?
H07A C072 H07B 107.8 . . ?
O1B C8B C9B 120.6(3) . . ?
O1B C8B Rh1B 128.3(3) . . ?
C9B C8B Rh1B 110.9(2) . . ?
O1A C8A C9A 120.6(3) . . ?
O1A C8A Rh1A 128.3(2) . . ?
C9A C8A Rh1A 111.0(2) . . ?
C13A C12A C11A 120.1(3) . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C9A C17A C16A 120.4(3) . . ?
C9A C17A H17A 119.8 . . ?
C16A C17A H17A 119.8 . . ?
C15A C16A C17A 120.3(3) . . ?
C15A C16A H16A 119.8 . . ?
C17A C16A H16A 119.8 . . ?
C15B C16B C17B 121.1(3) . . ?
C15B C16B H16B 119.4 . . ?
C17B C16B H16B 119.4 . . ?
C12B C13B C14B 119.2(3) . . ?
C12B C13B H13B 120.4 . . ?
C14B C13B H13B 120.4 . . ?
C17B C9B C10B 118.8(3) . . ?
C17B C9B C8B 123.8(3) . . ?
C10B C9B C8B 117.4(3) . . ?
N1B C11B C12B 122.1(3) . . ?
N1B C11B H11B 118.9 . . ?
C12B C11B H11B 118.9 . . ?
N1B C10B C9B 116.3(3) . . ?
N1B C10B C14B 122.1(3) . . ?
C9B C10B C14B 121.6(3) . . ?
C17A C9A C10A 119.5(3) . . ?
C17A C9A C8A 123.4(3) . . ?
C10A C9A C8A 117.1(3) . . ?
N1A C10A C9A 116.3(3) . . ?
N1A C10A C14A 122.6(3) . . ?
C9A C10A C14A 121.1(3) . . ?
C16A C15A C14A 120.9(3) . . ?
C16A C15A H15A 119.5 . . ?
C14A C15A H15A 119.5 . . ?
N1A C11A C12A 122.2(3) . . ?
N1A C11A H11A 118.9 . . ?
C12A C11A H11A 118.9 . . ?
C2B C1B C6B 101.9(3) . . ?
C2B C1B Rh1B 119.3(2) . . ?
C6B C1B Rh1B 107.4(2) . . ?
C2B C1B H1B 109.2 . . ?
C6B C1B H1B 109.2 . . ?
Rh1B C1B H1B 109.2 . . ?
C9B C17B C16B 120.2(3) . . ?
C9B C17B H17B 119.9 . . ?
C16B C17B H17B 119.9 . . ?
C16B C15B C14B 120.3(3) . . ?
C16B C15B H15B 119.8 . . ?
C14B C15B H15B 119.8 . . ?
C10A C14A C13A 117.2(3) . . ?
C10A C14A C15A 117.7(3) . . ?
C13A C14A C15A 125.0(3) . . ?
C23A C18A C19A 118.5(3) . . ?
C23A C18A P1A 119.6(3) . . ?
C19A C18A P1A 121.6(3) . . ?
C2A C1A C6A 102.1(3) . . ?
C2A C1A Rh1A 119.4(2) . . ?
C6A C1A Rh1A 106.8(2) . . ?
C2A C1A H1A 109.4 . . ?
C6A C1A H1A 109.4 . . ?
Rh1A C1A H1A 109.4 . . ?
C3A C2A C1A 103.5(3) . . ?
C3A C2A H2A1 111.1 . . ?
C1A C2A H2A1 111.1 . . ?
C3A C2A H2A2 111.1 . . ?
C1A C2A H2A2 111.1 . . ?
H2A1 C2A H2A2 109.0 . . ?
C10B C14B C15B 117.9(3) . . ?
C10B C14B C13B 117.3(3) . . ?
C15B C14B C13B 124.7(3) . . ?
C31B C30B C35B 118.8(3) . . ?
C31B C30B P1B 122.1(3) . . ?
C35B C30B P1B 119.0(3) . . ?
C23B C18B C19B 119.0(3) . . ?
C23B C18B P1B 120.2(3) . . ?
C19B C18B P1B 120.8(3) . . ?
C5A C6A C7A 100.1(3) . . ?
C5A C6A C1A 106.7(3) . . ?
C7A C6A C1A 99.9(3) . . ?
C5A C6A H6A 115.9 . . ?
C7A C6A H6A 115.9 . . ?
C1A C6A H6A 115.9 . . ?
C5B C6B C7B 100.6(3) . . ?
C5B C6B C1B 107.0(3) . . ?
C7B C6B C1B 99.5(3) . . ?
C5B C6B H6B 115.8 . . ?
C7B C6B H6B 115.8 . . ?
C1B C6B H6B 115.8 . . ?
C12A C13A C14A 119.2(3) . . ?
C12A C13A H13A 120.4 . . ?
C14A C13A H13A 120.4 . . ?
C3B C2B C1B 103.5(3) . . ?
C3B C2B H2B1 111.1 . . ?
C1B C2B H2B1 111.1 . . ?
C3B C2B H2B2 111.1 . . ?
C1B C2B H2B2 111.1 . . ?
H2B1 C2B H2B2 109.0 . . ?
C4A C3A C7A 100.6(3) . . ?
C4A C3A C2A 105.8(3) . . ?
C7A C3A C2A 100.1(3) . . ?
C4A C3A H3A 116.0 . . ?
C7A C3A H3A 116.0 . . ?
C2A C3A H3A 116.0 . . ?
C33A C32A C31A 118.1(3) . . ?
C33A C32A H32A 121.0 . . ?
C31A C32A H32A 121.0 . . ?
F3B C33B C34B 118.5(3) . . ?
F3B C33B C32B 118.5(3) . . ?
C34B C33B C32B 123.0(3) . . ?
C4B C3B C7B 100.5(3) . . ?
C4B C3B C2B 105.1(3) . . ?
C7B C3B C2B 101.0(3) . . ?
C4B C3B H3B 116.0 . . ?
C7B C3B H3B 116.0 . . ?
C2B C3B H3B 116.0 . . ?
C26B C25B C24B 120.3(3) . . ?
C26B C25B H25B 119.9 . . ?
C24B C25B H25B 119.9 . . ?
C26A C25A C24A 120.8(3) . . ?
C26A C25A H25A 119.6 . . ?
C24A C25A H25A 119.6 . . ?
C22A C23A C18A 121.2(3) . . ?
C22A C23A H23A 119.4 . . ?
C18A C23A H23A 119.4 . . ?
C31A C30A C35A 118.8(3) . . ?
C31A C30A P1A 120.2(3) . . ?
C35A C30A P1A 121.0(3) . . ?
C27A C26A C25A 118.4(3) . . ?
C27A C26A H26A 120.8 . . ?
C25A C26A H26A 120.8 . . ?
C13B C12B C11B 119.7(3) . . ?
C13B C12B H12B 120.1 . . ?
C11B C12B H12B 120.1 . . ?
C35A C34A C33A 117.9(3) . . ?
C35A C34A H34A 121.0 . . ?
C33A C34A H34A 121.0 . . ?
C4A C5A C6A 107.9(3) . . ?
C4A C5A H5A 126.0 . . ?
C6A C5A H5A 126.0 . . ?
C32A C31A C30A 120.8(3) . . ?
C32A C31A H31A 119.6 . . ?
C30A C31A H31A 119.6 . . ?
C28A C29A C24A 121.2(3) . . ?
C28A C29A H29A 119.4 . . ?
C24A C29A H29A 119.4 . . ?
F1A C21A C20A 118.4(3) . . ?
F1A C21A C22A 119.2(3) . . ?
C20A C21A C22A 122.4(4) . . ?
C30B C31B C32B 121.0(3) . . ?
C30B C31B H31B 119.5 . . ?
C32B C31B H31B 119.5 . . ?
C20A C19A C18A 120.5(3) . . ?
C20A C19A H19A 119.8 . . ?
C18A C19A H19A 119.8 . . ?
C34B C35B C30B 120.7(3) . . ?
C34B C35B H35B 119.6 . . ?
C30B C35B H35B 119.6 . . ?
C33B C34B C35B 118.3(3) . . ?
C33B C34B H34B 120.9 . . ?
C35B C34B H34B 120.9 . . ?
C27B C26B C25B 118.7(3) . . ?
C27B C26B H26B 120.7 . . ?
C25B C26B H26B 120.7 . . ?
C3A C7A C6A 93.5(3) . . ?
C3A C7A H7A1 113.0 . . ?
C6A C7A H7A1 113.0 . . ?
C3A C7A H7A2 113.0 . . ?
C6A C7A H7A2 113.0 . . ?
H7A1 C7A H7A2 110.4 . . ?
F2B C27B C26B 118.3(4) . . ?
F2B C27B C28B 118.9(4) . . ?
C26B C27B C28B 122.8(4) . . ?
C5A C4A C3A 107.5(4) . . ?
C5A C4A H4A 126.2 . . ?
C3A C4A H4A 126.2 . . ?
F2A C27A C26A 119.3(3) . . ?
F2A C27A C28A 117.9(4) . . ?
C26A C27A C28A 122.9(3) . . ?
C27A C28A C29A 117.9(3) . . ?
C27A C28A H28A 121.1 . . ?
C29A C28A H28A 121.1 . . ?
C25A C24A C29A 118.8(3) . . ?
C25A C24A P1A 122.4(3) . . ?
C29A C24A P1A 118.7(3) . . ?
C21A C20A C19A 119.0(3) . . ?
C21A C20A H20A 120.5 . . ?
C19A C20A H20A 120.5 . . ?
C18B C23B C22B 121.1(4) . . ?
C18B C23B H23B 119.5 . . ?
C22B C23B H23B 119.5 . . ?
C21A C22A C23A 118.5(3) . . ?
C21A C22A H22A 120.8 . . ?
C23A C22A H22A 120.8 . . ?
F3A C33A C32A 118.9(3) . . ?
F3A C33A C34A 117.7(3) . . ?
C32A C33A C34A 123.3(3) . . ?
C34A C35A C30A 121.1(3) . . ?
C34A C35A H35A 119.4 . . ?
C30A C35A H35A 119.4 . . ?
C4B C5B C6B 107.5(4) . . ?
C4B C5B H5B 126.2 . . ?
C6B C5B H5B 126.2 . . ?
C20B C19B C18B 120.6(4) . . ?
C20B C19B H19B 119.7 . . ?
C18B C19B H19B 119.7 . . ?
C29B C24B C25B 119.0(3) . . ?
C29B C24B P1B 122.2(3) . . ?
C25B C24B P1B 118.8(3) . . ?
C21B C20B C19B 118.5(4) . . ?
C21B C20B H20B 120.8 . . ?
C19B C20B H20B 120.8 . . ?
C24B C29B C28B 121.0(4) . . ?
C24B C29B H29B 119.5 . . ?
C28B C29B H29B 119.5 . . ?
C33B C32B C31B 118.2(4) . . ?
C33B C32B H32B 120.9 . . ?
C31B C32B H32B 120.9 . . ?
C5B C4B C3B 107.5(4) . . ?
C5B C4B H4B 126.2 . . ?
C3B C4B H4B 126.2 . . ?
F1 C21B C22B 119.2(4) . . ?
F1 C21B C20B 117.9(4) . . ?
C22B C21B C20B 122.8(4) . . ?
C3B C7B C6B 93.5(3) . . ?
C3B C7B H7B1 113.0 . . ?
C6B C7B H7B1 113.0 . . ?
C3B C7B H7B2 113.0 . . ?
C6B C7B H7B2 113.0 . . ?
H7B1 C7B H7B2 110.4 . . ?
C21B C22B C23B 118.0(4) . . ?
C21B C22B H22B 121.0 . . ?
C23B C22B H22B 121.0 . . ?
C27B C28B C29B 118.2(4) . . ?
C27B C28B H28B 120.9 . . ?
C29B C28B H28B 120.9 . . ?
C11B N1B C10B 119.4(3) . . ?
C11B N1B Rh1B 128.7(2) . . ?
C10B N1B Rh1B 111.5(2) . . ?
C11A N1A C10A 118.6(3) . . ?
C11A N1A Rh1A 129.4(2) . . ?
C10A N1A Rh1A 111.8(2) . . ?
C24B P1B C18B 102.51(16) . . ?
C24B P1B C30B 102.34(16) . . ?
C18B P1B C30B 102.77(16) . . ?
C24B P1B Rh1B 119.73(12) . . ?
C18B P1B Rh1B 113.44(12) . . ?
C30B P1B Rh1B 113.97(11) . . ?
C18A P1A C30A 103.65(15) . . ?
C18A P1A C24A 106.30(15) . . ?
C30A P1A C24A 101.19(15) . . ?
C18A P1A Rh1A 108.66(11) . . ?
C30A P1A Rh1A 116.78(11) . . ?
C24A P1A Rh1A 118.80(11) . . ?
C8B Rh1B C1B 81.27(14) . . ?
C8B Rh1B N1B 83.73(12) . . ?
C1B Rh1B N1B 95.37(12) . . ?
C8B Rh1B P1B 94.30(10) . . ?
C1B Rh1B P1B 91.02(10) . . ?
N1B Rh1B P1B 172.93(8) . . ?
C8B Rh1B Cl1B 127.60(11) . . ?
C1B Rh1B Cl1B 151.08(9) . . ?
N1B Rh1B Cl1B 87.24(8) . . ?
P1B Rh1B Cl1B 88.61(3) . . ?
C8A Rh1A C1A 82.96(13) . . ?
C8A Rh1A N1A 83.73(12) . . ?
C1A Rh1A N1A 94.40(12) . . ?
C8A Rh1A P1A 94.12(10) . . ?
C1A Rh1A P1A 90.98(9) . . ?
N1A Rh1A P1A 173.91(8) . . ?
C8A Rh1A Cl1A 126.04(10) . . ?
C1A Rh1A Cl1A 150.85(9) . . ?
N1A Rh1A Cl1A 86.94(8) . . ?
P1A Rh1A Cl1A 89.76(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
C9A C17A C16A C15A 0.7(6) . . . . ?
O1B C8B C9B C17B 0.6(6) . . . . ?
Rh1B C8B C9B C17B 177.6(3) . . . . ?
O1B C8B C9B C10B -178.8(3) . . . . ?
Rh1B C8B C9B C10B -1.7(4) . . . . ?
C17B C9B C10B N1B 178.7(3) . . . . ?
C8B C9B C10B N1B -1.9(4) . . . . ?
C17B C9B C10B C14B -0.8(5) . . . . ?
C8B C9B C10B C14B 178.6(3) . . . . ?
C16A C17A C9A C10A -0.1(5) . . . . ?
C16A C17A C9A C8A 179.6(3) . . . . ?
O1A C8A C9A C17A -1.4(5) . . . . ?
Rh1A C8A C9A C17A -178.5(3) . . . . ?
O1A C8A C9A C10A 178.3(3) . . . . ?
Rh1A C8A C9A C10A 1.1(4) . . . . ?
C17A C9A C10A N1A -179.7(3) . . . . ?
C8A C9A C10A N1A 0.6(4) . . . . ?
C17A C9A C10A C14A -0.2(5) . . . . ?
C8A C9A C10A C14A -179.9(3) . . . . ?
C17A C16A C15A C14A -0.9(6) . . . . ?
C13A C12A C11A N1A 0.5(5) . . . . ?
C10B C9B C17B C16B 1.2(5) . . . . ?
C8B C9B C17B C16B -178.1(3) . . . . ?
C15B C16B C17B C9B -0.1(5) . . . . ?
C17B C16B C15B C14B -1.6(5) . . . . ?
N1A C10A C14A C13A -0.8(5) . . . . ?
C9A C10A C14A C13A 179.7(3) . . . . ?
N1A C10A C14A C15A 179.4(3) . . . . ?
C9A C10A C14A C15A -0.1(5) . . . . ?
C16A C15A C14A C10A 0.6(5) . . . . ?
C16A C15A C14A C13A -179.1(4) . . . . ?
C6A C1A C2A C3A 1.1(3) . . . . ?
Rh1A C1A C2A C3A 118.4(3) . . . . ?
N1B C10B C14B C15B 179.7(3) . . . . ?
C9B C10B C14B C15B -0.8(5) . . . . ?
N1B C10B C14B C13B 1.5(5) . . . . ?
C9B C10B C14B C13B -179.1(3) . . . . ?
C16B C15B C14B C10B 2.0(5) . . . . ?
C16B C15B C14B C13B -179.9(3) . . . . ?
C12B C13B C14B C10B 0.1(5) . . . . ?
C12B C13B C14B C15B -178.0(4) . . . . ?
C2A C1A C6A C5A 66.0(3) . . . . ?
Rh1A C1A C6A C5A -60.0(3) . . . . ?
C2A C1A C6A C7A -37.8(3) . . . . ?
Rh1A C1A C6A C7A -163.8(2) . . . . ?
C2B C1B C6B C5B -65.1(3) . . . . ?
Rh1B C1B C6B C5B 61.0(3) . . . . ?
C2B C1B C6B C7B 39.1(3) . . . . ?
Rh1B C1B C6B C7B 165.3(2) . . . . ?
C11A C12A C13A C14A 1.1(5) . . . . ?
C10A C14A C13A C12A -1.0(5) . . . . ?
C15A C14A C13A C12A 178.8(4) . . . . ?
C6B C1B C2B C3B -3.0(4) . . . . ?
Rh1B C1B C2B C3B -120.9(3) . . . . ?
C1A C2A C3A C4A -68.0(3) . . . . ?
C1A C2A C3A C7A 36.2(3) . . . . ?
C1B C2B C3B C4B 69.5(4) . . . . ?
C1B C2B C3B C7B -34.7(4) . . . . ?
C19A C18A C23A C22A -0.4(5) . . . . ?
P1A C18A C23A C22A -173.9(3) . . . . ?
C24A C25A C26A C27A -1.0(5) . . . . ?
C14B C13B C12B C11B -0.2(6) . . . . ?
N1B C11B C12B C13B -1.4(6) . . . . ?
C7A C6A C5A C4A 33.3(4) . . . . ?
C1A C6A C5A C4A -70.4(4) . . . . ?
C33A C32A C31A C30A 0.0(5) . . . . ?
C35A C30A C31A C32A 0.6(5) . . . . ?
P1A C30A C31A C32A 179.1(3) . . . . ?
C35B C30B C31B C32B 0.9(6) . . . . ?
P1B C30B C31B C32B -178.1(3) . . . . ?
C23A C18A C19A C20A -0.5(5) . . . . ?
P1A C18A C19A C20A 172.9(3) . . . . ?
C31B C30B C35B C34B -2.4(5) . . . . ?
P1B C30B C35B C34B 176.6(3) . . . . ?
F3B C33B C34B C35B 178.5(3) . . . . ?
C32B C33B C34B C35B -1.1(6) . . . . ?
C30B C35B C34B C33B 2.5(6) . . . . ?
C24B C25B C26B C27B 1.3(6) . . . . ?
C4A C3A C7A C6A 49.8(3) . . . . ?
C2A C3A C7A C6A -58.5(3) . . . . ?
C5A C6A C7A C3A -49.7(3) . . . . ?
C1A C6A C7A C3A 59.4(3) . . . . ?
C25B C26B C27B F2B -178.7(4) . . . . ?
C25B C26B C27B C28B 1.9(6) . . . . ?
C6A C5A C4A C3A -0.1(4) . . . . ?
C7A C3A C4A C5A -33.3(4) . . . . ?
C2A C3A C4A C5A 70.4(4) . . . . ?
C25A C26A C27A F2A -179.0(3) . . . . ?
C25A C26A C27A C28A 1.6(6) . . . . ?
F2A C27A C28A C29A 179.8(3) . . . . ?
C26A C27A C28A C29A -0.9(5) . . . . ?
C24A C29A C28A C27A -0.5(5) . . . . ?
C26A C25A C24A C29A -0.3(5) . . . . ?
C26A C25A C24A P1A 176.5(3) . . . . ?
C28A C29A C24A C25A 1.0(5) . . . . ?
C28A C29A C24A P1A -175.9(3) . . . . ?
F1A C21A C20A C19A -179.4(3) . . . . ?
C22A C21A C20A C19A -0.1(6) . . . . ?
C18A C19A C20A C21A 0.7(6) . . . . ?
C19B C18B C23B C22B 0.8(6) . . . . ?
P1B C18B C23B C22B 178.9(3) . . . . ?
F1A C21A C22A C23A 178.6(3) . . . . ?
C20A C21A C22A C23A -0.8(6) . . . . ?
C18A C23A C22A C21A 1.0(6) . . . . ?
C31A C32A C33A F3A 179.4(3) . . . . ?
C31A C32A C33A C34A -0.4(6) . . . . ?
C35A C34A C33A F3A -179.8(3) . . . . ?
C35A C34A C33A C32A 0.0(6) . . . . ?
C33A C34A C35A C30A 0.7(6) . . . . ?
C31A C30A C35A C34A -1.0(5) . . . . ?
P1A C30A C35A C34A -179.4(3) . . . . ?
C7B C6B C5B C4B -32.9(4) . . . . ?
C1B C6B C5B C4B 70.6(4) . . . . ?
C23B C18B C19B C20B -1.1(6) . . . . ?
P1B C18B C19B C20B -179.2(3) . . . . ?
C26B C25B C24B C29B -3.2(5) . . . . ?
C26B C25B C24B P1B 179.2(3) . . . . ?
C18B C19B C20B C21B 0.4(6) . . . . ?
C25B C24B C29B C28B 2.1(6) . . . . ?
P1B C24B C29B C28B 179.5(4) . . . . ?
F3B C33B C32B C31B -180.0(4) . . . . ?
C34B C33B C32B C31B -0.3(6) . . . . ?
C30B C31B C32B C33B 0.4(6) . . . . ?
C6B C5B C4B C3B -0.3(4) . . . . ?
C7B C3B C4B C5B 33.8(4) . . . . ?
C2B C3B C4B C5B -70.7(4) . . . . ?
C19B C20B C21B F1 -179.1(4) . . . . ?
C19B C20B C21B C22B 0.6(6) . . . . ?
C4B C3B C7B C6B -49.9(4) . . . . ?
C2B C3B C7B C6B 57.9(4) . . . . ?
C5B C6B C7B C3B 49.9(4) . . . . ?
C1B C6B C7B C3B -59.6(3) . . . . ?
F1 C21B C22B C23B 178.9(4) . . . . ?
C20B C21B C22B C23B -0.8(7) . . . . ?
C18B C23B C22B C21B 0.1(6) . . . . ?
F2B C27B C28B C29B 177.6(4) . . . . ?
C26B C27B C28B C29B -3.0(7) . . . . ?
C24B C29B C28B C27B 0.9(7) . . . . ?
C12B C11B N1B C10B 3.0(5) . . . . ?
C12B C11B N1B Rh1B 174.8(3) . . . . ?
C9B C10B N1B C11B 177.5(3) . . . . ?
C14B C10B N1B C11B -3.0(5) . . . . ?
C9B C10B N1B Rh1B 4.3(4) . . . . ?
C14B C10B N1B Rh1B -176.2(3) . . . . ?
C12A C11A N1A C10A -2.3(5) . . . . ?
C12A C11A N1A Rh1A -177.7(3) . . . . ?
C9A C10A N1A C11A -178.1(3) . . . . ?
C14A C10A N1A C11A 2.4(5) . . . . ?
C9A C10A N1A Rh1A -1.9(4) . . . . ?
C14A C10A N1A Rh1A 178.6(3) . . . . ?
C29B C24B P1B C18B 131.4(3) . . . . ?
C25B C24B P1B C18B -51.1(3) . . . . ?
C29B C24B P1B C30B 25.1(4) . . . . ?
C25B C24B P1B C30B -157.4(3) . . . . ?
C29B C24B P1B Rh1B -102.0(3) . . . . ?
C25B C24B P1B Rh1B 75.4(3) . . . . ?
C23B C18B P1B C24B 156.3(3) . . . . ?
C19B C18B P1B C24B -25.5(3) . . . . ?
C23B C18B P1B C30B -97.7(3) . . . . ?
C19B C18B P1B C30B 80.4(3) . . . . ?
C23B C18B P1B Rh1B 25.8(3) . . . . ?
C19B C18B P1B Rh1B -156.1(3) . . . . ?
C31B C30B P1B C24B 93.1(3) . . . . ?
C35B C30B P1B C24B -85.9(3) . . . . ?
C31B C30B P1B C18B -13.0(3) . . . . ?
C35B C30B P1B C18B 168.0(3) . . . . ?
C31B C30B P1B Rh1B -136.2(3) . . . . ?
C35B C30B P1B Rh1B 44.8(3) . . . . ?
C23A C18A P1A C30A 177.5(3) . . . . ?
C19A C18A P1A C30A 4.1(3) . . . . ?
C23A C18A P1A C24A -76.3(3) . . . . ?
C19A C18A P1A C24A 110.3(3) . . . . ?
C23A C18A P1A Rh1A 52.6(3) . . . . ?
C19A C18A P1A Rh1A -120.7(3) . . . . ?
C31A C30A P1A C18A -97.2(3) . . . . ?
C35A C30A P1A C18A 81.2(3) . . . . ?
C31A C30A P1A C24A 152.8(3) . . . . ?
C35A C30A P1A C24A -28.8(3) . . . . ?
C31A C30A P1A Rh1A 22.2(3) . . . . ?
C35A C30A P1A Rh1A -159.4(3) . . . . ?
C25A C24A P1A C18A 21.8(3) . . . . ?
C29A C24A P1A C18A -161.4(3) . . . . ?
C25A C24A P1A C30A 129.8(3) . . . . ?
C29A C24A P1A C30A -53.4(3) . . . . ?
C25A C24A P1A Rh1A -100.9(3) . . . . ?
C29A C24A P1A Rh1A 75.8(3) . . . . ?

_refine_diff_density_max         1.970
_refine_diff_density_min         -2.021
_refine_diff_density_rms         0.132

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1505500'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H31 Cl5 F3 N O P Rh'
_chemical_formula_weight         873.76

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        '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                   10.2512(11)
_cell_length_b                   12.494(2)
_cell_length_c                   13.7147(17)
_cell_angle_alpha                70.085(5)
_cell_angle_beta                 76.102(6)
_cell_angle_gamma                76.715(6)
_cell_volume                     1582.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8171
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.89

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.067
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27007
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.387
_diffrn_reflns_theta_max         28.888
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8171
_reflns_number_gt                6252
_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 ApexII'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  ?

_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)+(0.0496P)²+0.3047P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8171
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Rh1 Rh 0.90796(2) 0.19417(2) 0.21097(2) 0.01091(7) Uani 1 1 d . . . . .
Cl1 Cl 0.88037(8) 0.00992(6) 0.34417(6) 0.01772(16) Uani 1 1 d . . . . .
F1 F 0.2950(2) -0.0188(2) 0.39153(17) 0.0440(6) Uani 1 1 d . . . . .
F2 F 0.7589(2) 0.29517(18) 0.71037(15) 0.0353(5) Uani 1 1 d . . . . .
F3 F 0.4906(2) 0.75898(16) 0.06683(16) 0.0326(5) Uani 1 1 d . . . . .
N1 N 1.0784(3) 0.1039(2) 0.13575(18) 0.0133(5) Uani 1 1 d . . . . .
O1 O 0.7434(2) 0.30364(19) 0.05275(16) 0.0198(5) Uani 1 1 d . . . . .
P1 P 0.71137(8) 0.27928(6) 0.29448(6) 0.01224(16) Uani 1 1 d . . . . .
C8 C 0.8486(3) 0.2450(2) 0.0759(2) 0.0141(6) Uani 1 1 d . . . . .
C9 C 0.9517(3) 0.1932(3) -0.0009(2) 0.0150(6) Uani 1 1 d . . . . .
C17 C 0.9340(3) 0.2114(3) -0.1016(2) 0.0189(7) Uani 1 1 d . . . . .
H17 H 0.8565 0.2587 -0.1254 0.023 Uiso 1 1 calc R U . . .
C16 C 1.0325(4) 0.1588(3) -0.1683(3) 0.0241(8) Uani 1 1 d . . . . .
H16 H 1.0202 0.1721 -0.2368 0.029 Uiso 1 1 calc R U . . .
C15 C 1.1472(3) 0.0877(3) -0.1345(2) 0.0206(7) Uani 1 1 d . . . . .
H15 H 1.2112 0.0531 -0.1802 0.025 Uiso 1 1 calc R U . . .
C14 C 1.1690(3) 0.0665(3) -0.0322(2) 0.0167(6) Uani 1 1 d . . . . .
C10 C 1.0692(3) 0.1209(2) 0.0339(2) 0.0144(6) Uani 1 1 d . . . . .
C13 C 1.2801(3) -0.0096(3) 0.0120(3) 0.0206(7) Uani 1 1 d . . . . .
H13 H 1.3488 -0.0469 -0.0289 0.025 Uiso 1 1 calc R U . . .
C12 C 1.2854(3) -0.0275(3) 0.1145(3) 0.0192(7) Uani 1 1 d . . . . .
H12 H 1.3571 -0.0781 0.1446 0.023 Uiso 1 1 calc R U . . .
C11 C 1.1814(3) 0.0310(3) 0.1752(2) 0.0157(6) Uani 1 1 d . . . . .
H11 H 1.1859 0.0177 0.2454 0.019 Uiso 1 1 calc R U . . .
C1 C 0.9830(3) 0.3504(3) 0.1482(2) 0.0145(6) Uani 1 1 d . . . . .
C2 C 1.1160(3) 0.3508(3) 0.0710(3) 0.0166(6) Uani 1 1 d . . . . .
C4 C 1.2309(3) 0.3075(3) 0.1329(3) 0.0191(7) Uani 1 1 d . . . . .
C5 C 1.1658(3) 0.2818(3) 0.2474(3) 0.0195(7) Uani 1 1 d . . . . .
C6 C 1.0372(3) 0.3741(3) 0.2337(2) 0.0150(6) Uani 1 1 d . . . . .
C7 C 1.1002(4) 0.4830(3) 0.1680(3) 0.0193(7) Uani 1 1 d . . . . .
C3 C 1.1903(3) 0.4350(3) 0.0827(3) 0.0187(7) Uani 1 1 d . . . . .
C18 C 0.5752(3) 0.1938(2) 0.3254(2) 0.0144(6) Uani 1 1 d . . . . .
C19 C 0.5695(3) 0.1412(3) 0.2533(3) 0.0249(8) Uani 1 1 d . . . . .
H19 H 0.6296 0.1541 0.1894 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4742(4) 0.0692(3) 0.2758(3) 0.0295(8) Uani 1 1 d . . . . .
H20 H 0.4700 0.0330 0.2278 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3870(4) 0.0530(3) 0.3699(3) 0.0274(8) Uani 1 1 d . . . . .
C22 C 0.3890(4) 0.1045(3) 0.4415(3) 0.0314(9) Uani 1 1 d . . . . .
H22 H 0.3272 0.0926 0.5045 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4845(3) 0.1748(3) 0.4191(3) 0.0246(8) Uani 1 1 d . . . . .
H23 H 0.4878 0.2100 0.4680 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7251(3) 0.2874(2) 0.4213(2) 0.0132(6) Uani 1 1 d . . . . .
C25 C 0.8357(3) 0.2218(3) 0.4688(2) 0.0152(6) Uani 1 1 d . . . . .
H25 H 0.9021 0.1758 0.4345 0.018 Uiso 1 1 calc R U . . .
C26 C 0.8480(3) 0.2242(3) 0.5667(2) 0.0183(7) Uani 1 1 d . . . . .
H26 H 0.9218 0.1808 0.5985 0.022 Uiso 1 1 calc R U . . .
C27 C 0.7482(4) 0.2925(3) 0.6148(2) 0.0224(7) Uani 1 1 d . . . . .
C28 C 0.6366(4) 0.3569(3) 0.5720(2) 0.0227(7) Uani 1 1 d . . . . .
H28 H 0.5693 0.4006 0.6080 0.027 Uiso 1 1 calc R U . . .
C29 C 0.6267(3) 0.3552(3) 0.4741(2) 0.0198(7) Uani 1 1 d . . . . .
H29 H 0.5530 0.4001 0.4429 0.024 Uiso 1 1 calc R U . . .
C30 C 0.6354(3) 0.4265(3) 0.2299(2) 0.0154(6) Uani 1 1 d . . . . .
C31 C 0.6924(3) 0.5190(3) 0.2276(2) 0.0174(6) Uani 1 1 d . . . . .
H31 H 0.7643 0.5050 0.2630 0.021 Uiso 1 1 calc R U . . .
C32 C 0.6431(3) 0.6313(3) 0.1732(3) 0.0204(7) Uani 1 1 d . . . . .
H32 H 0.6806 0.6929 0.1722 0.025 Uiso 1 1 calc R U . . .
C33 C 0.5376(3) 0.6492(3) 0.1210(2) 0.0224(7) Uani 1 1 d . . . . .
C34 C 0.4772(3) 0.5607(3) 0.1219(2) 0.0209(7) Uani 1 1 d . . . . .
H34 H 0.4050 0.5758 0.0865 0.025 Uiso 1 1 calc R U . . .
C35 C 0.5268(3) 0.4493(3) 0.1766(2) 0.0157(6) Uani 1 1 d . . . . .
H35 H 0.4875 0.3886 0.1780 0.019 Uiso 1 1 calc R U . . .
H2 H 1.124(3) 0.339(3) 0.016(3) 0.009(8) Uiso 1 1 d . . . . .
H7B H 1.034(3) 0.544(3) 0.148(2) 0.005(7) Uiso 1 1 d . . . . .
H4 H 1.311(4) 0.269(3) 0.114(3) 0.022(9) Uiso 1 1 d . . . . .
H6 H 0.972(4) 0.385(3) 0.300(3) 0.032(10) Uiso 1 1 d . . . . .
H7A H 1.146(4) 0.510(3) 0.206(3) 0.029(10) Uiso 1 1 d . . . . .
H1 H 0.910(4) 0.416(3) 0.119(3) 0.029(10) Uiso 1 1 d . . . . .
H5B H 1.219(4) 0.302(3) 0.288(3) 0.028(10) Uiso 1 1 d . . . . .
H5A H 1.146(4) 0.190(4) 0.280(3) 0.052(13) Uiso 1 1 d . . . . .
H3 H 1.250(4) 0.476(3) 0.030(3) 0.031(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C8 1.940(3) . ?
Rh1 C1 2.091(3) . ?
Rh1 N1 2.100(2) . ?
Rh1 P1 2.2891(8) . ?
Rh1 Cl1 2.4296(8) . ?
F1 C21 1.362(4) . ?
F2 C27 1.353(4) . ?
F3 C33 1.356(3) . ?
N1 C11 1.317(4) . ?
N1 C10 1.363(4) . ?
O1 C8 1.202(3) . ?
P1 C24 1.817(3) . ?
P1 C30 1.827(3) . ?
P1 C18 1.834(3) . ?
C8 C9 1.504(4) . ?
C9 C17 1.371(4) . ?
C9 C10 1.406(4) . ?
C17 C16 1.396(5) . ?
C17 H17 0.9300 . ?
C16 C15 1.374(5) . ?
C16 H16 0.9300 . ?
C15 C14 1.400(4) . ?
C15 H15 0.9300 . ?
C14 C10 1.409(4) . ?
C14 C13 1.417(4) . ?
C13 C12 1.359(4) . ?
C13 H13 0.9300 . ?
C12 C11 1.411(4) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C1 C2 1.512(4) . ?
C1 C6 1.548(4) . ?
C1 H1 1.01(4) . ?
C2 C3 1.502(4) . ?
C2 C4 1.509(4) . ?
C2 H2 0.79(3) . ?
C4 C5 1.505(5) . ?
C4 C3 1.507(5) . ?
C4 H4 0.88(4) . ?
C5 C6 1.542(4) . ?
C5 H5B 0.98(4) . ?
C5 H5A 1.13(4) . ?
C6 C7 1.540(4) . ?
C6 H6 1.03(4) . ?
C7 C3 1.512(5) . ?
C7 H7B 0.91(3) . ?
C7 H7A 0.96(4) . ?
C3 H3 0.91(4) . ?
C18 C23 1.376(4) . ?
C18 C19 1.378(4) . ?
C19 C20 1.389(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.362(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.350(5) . ?
C22 C23 1.375(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.391(4) . ?
C24 C25 1.395(4) . ?
C25 C26 1.390(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.372(5) . ?
C28 C29 1.377(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.397(4) . ?
C30 C35 1.400(4) . ?
C31 C32 1.387(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.372(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(5) . ?
C34 C35 1.380(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?

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
C8 Rh1 C1 81.89(12) . . ?
C8 Rh1 N1 84.30(11) . . ?
C1 Rh1 N1 93.81(11) . . ?
C8 Rh1 P1 94.60(9) . . ?
C1 Rh1 P1 91.19(9) . . ?
N1 Rh1 P1 174.68(7) . . ?
C8 Rh1 Cl1 124.75(9) . . ?
C1 Rh1 Cl1 153.15(9) . . ?
N1 Rh1 Cl1 86.51(7) . . ?
P1 Rh1 Cl1 89.87(3) . . ?
C11 N1 C10 119.1(3) . . ?
C11 N1 Rh1 129.3(2) . . ?
C10 N1 Rh1 111.41(19) . . ?
C24 P1 C30 102.50(14) . . ?
C24 P1 C18 104.29(14) . . ?
C30 P1 C18 104.65(14) . . ?
C24 P1 Rh1 113.68(10) . . ?
C30 P1 Rh1 119.84(10) . . ?
C18 P1 Rh1 110.40(10) . . ?
O1 C8 C9 121.4(3) . . ?
O1 C8 Rh1 128.3(2) . . ?
C9 C8 Rh1 110.2(2) . . ?
C17 C9 C10 119.2(3) . . ?
C17 C9 C8 122.8(3) . . ?
C10 C9 C8 118.0(3) . . ?
C9 C17 C16 120.0(3) . . ?
C9 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C16 C17 121.1(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C14 C10 117.4(3) . . ?
C15 C14 C13 125.2(3) . . ?
C10 C14 C13 117.3(3) . . ?
N1 C10 C9 116.1(3) . . ?
N1 C10 C14 122.2(3) . . ?
C9 C10 C14 121.6(3) . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N1 C11 C12 122.2(3) . . ?
N1 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C2 C1 C6 96.2(2) . . ?
C2 C1 Rh1 116.3(2) . . ?
C6 C1 Rh1 109.70(19) . . ?
C2 C1 H1 112(2) . . ?
C6 C1 H1 111(2) . . ?
Rh1 C1 H1 111(2) . . ?
C3 C2 C4 60.1(2) . . ?
C3 C2 C1 107.5(3) . . ?
C4 C2 C1 108.1(3) . . ?
C3 C2 H2 122(2) . . ?
C4 C2 H2 121(2) . . ?
C1 C2 H2 123(2) . . ?
C5 C4 C3 106.6(3) . . ?
C5 C4 C2 106.5(3) . . ?
C3 C4 C2 59.7(2) . . ?
C5 C4 H4 120(2) . . ?
C3 C4 H4 123(2) . . ?
C2 C4 H4 125(2) . . ?
C4 C5 C6 97.6(2) . . ?
C4 C5 H5B 111(2) . . ?
C6 C5 H5B 108(2) . . ?
C4 C5 H5A 110(2) . . ?
C6 C5 H5A 115(2) . . ?
H5B C5 H5A 115(3) . . ?
C7 C6 C5 101.2(3) . . ?
C7 C6 C1 100.5(2) . . ?
C5 C6 C1 102.3(3) . . ?
C7 C6 H6 112(2) . . ?
C5 C6 H6 118(2) . . ?
C1 C6 H6 120(2) . . ?
C3 C7 C6 97.3(3) . . ?
C3 C7 H7B 116.6(19) . . ?
C6 C7 H7B 110.3(19) . . ?
C3 C7 H7A 116(2) . . ?
C6 C7 H7A 115(2) . . ?
H7B C7 H7A 103(3) . . ?
C2 C3 C4 60.2(2) . . ?
C2 C3 C7 106.1(3) . . ?
C4 C3 C7 107.1(3) . . ?
C2 C3 H3 125(2) . . ?
C4 C3 H3 120(2) . . ?
C7 C3 H3 122(2) . . ?
C23 C18 C19 119.1(3) . . ?
C23 C18 P1 123.0(2) . . ?
C19 C18 P1 117.9(2) . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C22 C21 F1 119.5(3) . . ?
C22 C21 C20 122.8(3) . . ?
F1 C21 C20 117.8(3) . . ?
C21 C22 C23 118.6(3) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C18 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C29 C24 C25 118.7(3) . . ?
C29 C24 P1 121.9(2) . . ?
C25 C24 P1 119.4(2) . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 117.9(3) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
F2 C27 C26 118.3(3) . . ?
F2 C27 C28 118.3(3) . . ?
C26 C27 C28 123.3(3) . . ?
C27 C28 C29 118.3(3) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C28 C29 C24 121.0(3) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C31 C30 C35 118.7(3) . . ?
C31 C30 P1 119.4(2) . . ?
C35 C30 P1 121.8(2) . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C31 118.2(3) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
F3 C33 C32 118.2(3) . . ?
F3 C33 C34 118.9(3) . . ?
C32 C33 C34 122.9(3) . . ?
C35 C34 C33 118.3(3) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C34 C35 C30 120.9(3) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?

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
O1 C8 C9 C17 1.6(5) . . . . ?
Rh1 C8 C9 C17 177.8(2) . . . . ?
O1 C8 C9 C10 -176.8(3) . . . . ?
Rh1 C8 C9 C10 -0.6(3) . . . . ?
C10 C9 C17 C16 -0.3(5) . . . . ?
C8 C9 C17 C16 -178.7(3) . . . . ?
C9 C17 C16 C15 0.6(5) . . . . ?
C17 C16 C15 C14 -0.4(5) . . . . ?
C16 C15 C14 C10 0.0(5) . . . . ?
C16 C15 C14 C13 176.7(3) . . . . ?
C11 N1 C10 C9 175.5(3) . . . . ?
Rh1 N1 C10 C9 0.1(3) . . . . ?
C11 N1 C10 C14 -2.5(4) . . . . ?
Rh1 N1 C10 C14 -177.9(2) . . . . ?
C17 C9 C10 N1 -178.2(3) . . . . ?
C8 C9 C10 N1 0.3(4) . . . . ?
C17 C9 C10 C14 -0.1(4) . . . . ?
C8 C9 C10 C14 178.3(3) . . . . ?
C15 C14 C10 N1 178.2(3) . . . . ?
C13 C14 C10 N1 1.2(4) . . . . ?
C15 C14 C10 C9 0.3(4) . . . . ?
C13 C14 C10 C9 -176.7(3) . . . . ?
C15 C14 C13 C12 -176.2(3) . . . . ?
C10 C14 C13 C12 0.5(5) . . . . ?
C14 C13 C12 C11 -0.9(5) . . . . ?
C10 N1 C11 C12 2.1(4) . . . . ?
Rh1 N1 C11 C12 176.6(2) . . . . ?
C13 C12 C11 N1 -0.4(5) . . . . ?
C6 C1 C2 C3 -32.6(3) . . . . ?
Rh1 C1 C2 C3 -148.2(2) . . . . ?
C6 C1 C2 C4 30.8(3) . . . . ?
Rh1 C1 C2 C4 -84.7(3) . . . . ?
C3 C2 C4 C5 99.9(3) . . . . ?
C1 C2 C4 C5 -0.3(3) . . . . ?
C1 C2 C4 C3 -100.2(3) . . . . ?
C3 C4 C5 C6 31.9(3) . . . . ?
C2 C4 C5 C6 -30.7(3) . . . . ?
C4 C5 C6 C7 -52.1(3) . . . . ?
C4 C5 C6 C1 51.4(3) . . . . ?
C2 C1 C6 C7 53.2(3) . . . . ?
Rh1 C1 C6 C7 174.0(2) . . . . ?
C2 C1 C6 C5 -50.8(3) . . . . ?
Rh1 C1 C6 C5 70.0(2) . . . . ?
C5 C6 C7 C3 51.5(3) . . . . ?
C1 C6 C7 C3 -53.5(3) . . . . ?
C1 C2 C3 C4 101.3(3) . . . . ?
C4 C2 C3 C7 -100.8(3) . . . . ?
C1 C2 C3 C7 0.5(3) . . . . ?
C5 C4 C3 C2 -99.7(3) . . . . ?
C5 C4 C3 C7 -0.6(3) . . . . ?
C2 C4 C3 C7 99.1(3) . . . . ?
C6 C7 C3 C2 32.2(3) . . . . ?
C6 C7 C3 C4 -30.9(3) . . . . ?
C24 P1 C18 C23 16.7(3) . . . . ?
C30 P1 C18 C23 -90.6(3) . . . . ?
Rh1 P1 C18 C23 139.2(3) . . . . ?
C24 P1 C18 C19 -159.5(2) . . . . ?
C30 P1 C18 C19 93.2(3) . . . . ?
Rh1 P1 C18 C19 -37.0(3) . . . . ?
C23 C18 C19 C20 -0.7(5) . . . . ?
P1 C18 C19 C20 175.7(3) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C19 C20 C21 C22 0.4(6) . . . . ?
C19 C20 C21 F1 -179.3(3) . . . . ?
F1 C21 C22 C23 178.7(3) . . . . ?
C20 C21 C22 C23 -1.1(6) . . . . ?
C21 C22 C23 C18 0.8(5) . . . . ?
C19 C18 C23 C22 0.0(5) . . . . ?
P1 C18 C23 C22 -176.1(3) . . . . ?
C30 P1 C24 C29 36.4(3) . . . . ?
C18 P1 C24 C29 -72.5(3) . . . . ?
Rh1 P1 C24 C29 167.3(2) . . . . ?
C30 P1 C24 C25 -145.1(2) . . . . ?
C18 P1 C24 C25 106.0(2) . . . . ?
Rh1 P1 C24 C25 -14.3(3) . . . . ?
C29 C24 C25 C26 -0.2(4) . . . . ?
P1 C24 C25 C26 -178.7(2) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C25 C26 C27 F2 179.8(3) . . . . ?
C25 C26 C27 C28 0.9(5) . . . . ?
F2 C27 C28 C29 179.2(3) . . . . ?
C26 C27 C28 C29 -1.9(5) . . . . ?
C27 C28 C29 C24 1.8(5) . . . . ?
C25 C24 C29 C28 -0.8(5) . . . . ?
P1 C24 C29 C28 177.6(3) . . . . ?
C24 P1 C30 C31 49.9(3) . . . . ?
C18 P1 C30 C31 158.5(2) . . . . ?
Rh1 P1 C30 C31 -77.0(3) . . . . ?
C24 P1 C30 C35 -134.3(3) . . . . ?
C18 P1 C30 C35 -25.7(3) . . . . ?
Rh1 P1 C30 C35 98.7(3) . . . . ?
C35 C30 C31 C32 -0.3(5) . . . . ?
P1 C30 C31 C32 175.6(2) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
C31 C32 C33 F3 -179.2(3) . . . . ?
C31 C32 C33 C34 1.1(5) . . . . ?
F3 C33 C34 C35 179.5(3) . . . . ?
C32 C33 C34 C35 -0.9(5) . . . . ?
C33 C34 C35 C30 0.0(5) . . . . ?
C31 C30 C35 C34 0.5(4) . . . . ?
P1 C30 C35 C34 -175.3(2) . . . . ?

_refine_diff_density_max         0.836
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.117

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 265 25 ' '
_platon_squeeze_details          
;
;

# start Validation Reply Form
_vrf_CHEMW03_Compound2           
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE: The crystal structure contains a percentage of voids
occupied by two disordered solvent molecules of dichloromethane. 
We have used SQUEEZE routine to eliminate these molecules.
;
# end Validation Reply Form


_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1505501'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H34 Cl5 F6 N O P2 Rh'
_chemical_formula_weight         1096.86

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_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, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   48.335(4)
_cell_length_b                   10.4309(8)
_cell_length_c                   15.6534(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7892.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16973
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      28.80

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.923
_exptl_crystal_F_000             2204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.463
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49832
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_av_R_equivalents  0.1540
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.384
_diffrn_reflns_theta_max         23.345
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.802
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.802
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.787
_reflns_number_total             5705
_reflns_number_gt                5056
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_max     0.964
_reflns_Friedel_fraction_full    0.772

_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 ApexII'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  ?

_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)+(0.1761P)²+12.8207P] 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_abs_structure_details 
;
 Flack x determined using 2010 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.55(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5705
_refine_ls_number_parameters     254
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0932
_refine_ls_wR_factor_ref         0.2420
_refine_ls_wR_factor_gt          0.2331
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.5000 0.10692(10) 0.20384(6) 0.0149(4) Uani 1 2 d S T P . .
Cl1 Cl 0.5000 -0.0822(4) 0.3015(3) 0.0338(12) Uani 1 2 d S T P . .
C1 C 0.5000 0.2805(17) 0.1538(12) 0.024(4) Uiso 1 2 d S . P . .
C2 C 0.5000 0.3820(19) 0.220(3) 0.055(9) Uani 1 2 d S T P . .
C3 C 0.5000 0.506(2) 0.1881(18) 0.055(7) Uiso 1 2 d S . P . .
H3 H 0.5000 0.5337 0.1316 0.066 Uiso 1 2 calc R U P . .
C4 C 0.5000 0.597(3) 0.281(4) 0.15(2) Uani 1 2 d S T P . .
H4 H 0.5000 0.6849 0.2722 0.181 Uiso 1 2 calc R U P . .
C5 C 0.5000 0.561(4) 0.363(3) 0.100(12) Uiso 1 2 d S . P . .
H5 H 0.5000 0.6220 0.4059 0.120 Uiso 1 2 calc R U P . .
C6 C 0.5000 0.442(4) 0.381(3) 0.095(11) Uiso 1 2 d S . P . .
C7 C 0.5000 0.3449(18) 0.2995(13) 0.021(4) Uiso 1 2 d S . P . .
C8 C 0.5000 0.369(4) 0.464(3) 0.091(11) Uiso 1 2 d S . P . .
H8 H 0.5000 0.4174 0.5137 0.109 Uiso 1 2 calc R U P . .
C9 C 0.5000 0.267(3) 0.4701(19) 0.059(7) Uiso 1 2 d S . P . .
H9 H 0.5000 0.2347 0.5254 0.071 Uiso 1 2 calc R U P . .
C10 C 0.5000 0.174(3) 0.4009(19) 0.055(7) Uani 1 2 d S T P . .
H10 H 0.5000 0.0859 0.4119 0.066 Uiso 1 2 calc R U P . .
C11 C 0.4373(2) 0.1676(12) 0.0906(9) 0.021(3) Uani 1 1 d . . . . .
C12 C 0.4128(3) 0.2276(15) 0.0901(9) 0.034(4) Uani 1 1 d . . . . .
H12 H 0.4029 0.2370 0.1407 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4022(3) 0.276(2) 0.0147(12) 0.060(5) Uani 1 1 d . . . . .
H13 H 0.3847 0.3128 0.0135 0.072 Uiso 1 1 calc R U . . .
C14 C 0.4170(3) 0.2680(17) -0.0550(11) 0.044(4) Uani 1 1 d . . . . .
C15 C 0.4430(3) 0.2078(14) -0.0609(11) 0.044(4) Uani 1 1 d . . . . .
H15 H 0.4528 0.2012 -0.1118 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4524(3) 0.1600(12) 0.0146(10) 0.029(3) Uani 1 1 d . . . . .
H16 H 0.4696 0.1206 0.0158 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4369(3) -0.0598(14) 0.1842(8) 0.030(4) Uani 1 1 d . . . . .
C18 C 0.4526(3) -0.1674(15) 0.1631(11) 0.043(4) Uani 1 1 d . . . . .
H18 H 0.4716 -0.1595 0.1543 0.052 Uiso 1 1 calc R U . . .
C19 C 0.4400(4) -0.2862(15) 0.1553(12) 0.049(4) Uani 1 1 d . . . . .
H19 H 0.4505 -0.3577 0.1410 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4134(4) -0.2979(18) 0.1680(10) 0.048(5) Uani 1 1 d . . . . .
C21 C 0.3965(4) -0.1996(19) 0.1877(18) 0.075(7) Uani 1 1 d . . . . .
H21 H 0.3777 -0.2112 0.1970 0.090 Uiso 1 1 calc R U . . .
C22 C 0.4090(3) -0.0788(15) 0.1932(19) 0.065(6) Uani 1 1 d . . . . .
H22 H 0.3979 -0.0080 0.2035 0.078 Uiso 1 1 calc R U . . .
C23 C 0.4354(3) 0.1742(14) 0.2744(10) 0.033(4) Uiso 1 1 d . . . . .
C24 C 0.4285(4) 0.108(2) 0.3472(11) 0.070(7) Uani 1 1 d . . . . .
H24 H 0.4296 0.0191 0.3492 0.084 Uiso 1 1 calc R U . . .
C25 C 0.4192(4) 0.181(3) 0.4215(11) 0.077(7) Uani 1 1 d . . . . .
H25 H 0.4151 0.1412 0.4730 0.092 Uiso 1 1 calc R U . . .
C26 C 0.4164(4) 0.323(2) 0.4116(13) 0.054(5) Uani 1 1 d . . . . .
C27 C 0.4220(4) 0.380(2) 0.3423(13) 0.065(6) Uani 1 1 d . . . . .
H27 H 0.4194 0.4684 0.3395 0.078 Uiso 1 1 calc R U . . .
C28 C 0.4321(4) 0.316(2) 0.2699(12) 0.063(6) Uani 1 1 d . . . . .
H28 H 0.4367 0.3613 0.2205 0.076 Uiso 1 1 calc R U . . .
N1 N 0.5000 0.2193(15) 0.3200(10) 0.029(4) Uani 1 2 d S T P . .
O1 O 0.5000 0.3114(14) 0.0730(10) 0.038(4) Uiso 1 2 d S . P . .
F1 F 0.4066(2) 0.3160(13) -0.1314(7) 0.075(4) Uani 1 1 d . . . . .
F2 F 0.4016(2) -0.4166(10) 0.1654(7) 0.068(3) Uani 1 1 d . . . . .
F3 F 0.4070(4) 0.378(2) 0.4847(9) 0.151(9) Uani 1 1 d . . . . .
P1 P 0.45236(6) 0.0974(3) 0.18773(18) 0.0176(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 1.973(18) . ?
Rh1 N1 2.164(15) . ?
Rh1 P1 2.319(3) . ?
Rh1 P1 2.319(3) 3_655 ?
Rh1 Cl1 2.495(5) . ?
C1 O1 1.31(2) . ?
C1 C2 1.48(4) . ?
C2 C7 1.31(4) . ?
C2 C3 1.38(3) . ?
C3 C4 1.73(5) . ?
C4 C5 1.33(6) . ?
C5 C6 1.27(5) . ?
C6 C8 1.51(6) . ?
C6 C7 1.62(5) . ?
C7 N1 1.35(3) . ?
C8 C9 1.07(4) . ?
C9 C10 1.46(4) . ?
C10 N1 1.35(3) . ?
C11 C12 1.337(19) . ?
C11 C16 1.40(2) . ?
C11 P1 1.838(13) . ?
C12 C13 1.38(2) . ?
C13 C14 1.31(3) . ?
C14 F1 1.39(2) . ?
C14 C15 1.41(2) . ?
C15 C16 1.36(2) . ?
C17 C22 1.37(2) . ?
C17 C18 1.40(2) . ?
C17 P1 1.803(15) . ?
C18 C19 1.39(2) . ?
C19 C20 1.30(2) . ?
C20 C21 1.35(3) . ?
C20 F2 1.364(19) . ?
C21 C22 1.40(2) . ?
C23 C24 1.37(2) . ?
C23 C28 1.49(3) . ?
C23 P1 1.776(15) . ?
C24 C25 1.46(3) . ?
C25 C26 1.49(3) . ?
C26 C27 1.27(3) . ?
C26 F3 1.36(2) . ?
C27 C28 1.40(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
C1 Rh1 N1 80.6(7) . . ?
C1 Rh1 P1 89.79(10) . . ?
N1 Rh1 P1 96.58(7) . . ?
C1 Rh1 P1 89.79(10) . 3_655 ?
N1 Rh1 P1 96.58(8) . 3_655 ?
P1 Rh1 P1 166.57(15) . 3_655 ?
C1 Rh1 Cl1 165.6(6) . . ?
N1 Rh1 Cl1 85.0(5) . . ?
P1 Rh1 Cl1 91.87(8) . . ?
P1 Rh1 Cl1 91.87(8) 3_655 . ?
O1 C1 C2 119.9(19) . . ?
O1 C1 Rh1 127.7(14) . . ?
C2 C1 Rh1 112.4(16) . . ?
C7 C2 C3 128(3) . . ?
C7 C2 C1 117.0(18) . . ?
C3 C2 C1 115(3) . . ?
C2 C3 C4 102(3) . . ?
C5 C4 C3 131(3) . . ?
C6 C5 C4 119(5) . . ?
C5 C6 C8 133(5) . . ?
C5 C6 C7 116(4) . . ?
C8 C6 C7 111(3) . . ?
C2 C7 N1 120.9(19) . . ?
C2 C7 C6 124(2) . . ?
N1 C7 C6 115(2) . . ?
C9 C8 C6 126(5) . . ?
C8 C9 C10 127(4) . . ?
N1 C10 C9 117(3) . . ?
C12 C11 C16 118.9(13) . . ?
C12 C11 P1 122.9(11) . . ?
C16 C11 P1 118.2(9) . . ?
C11 C12 C13 120.2(14) . . ?
C14 C13 C12 119.2(15) . . ?
C13 C14 F1 119.7(16) . . ?
C13 C14 C15 124.9(16) . . ?
F1 C14 C15 115.3(15) . . ?
C16 C15 C14 113.9(16) . . ?
C15 C16 C11 122.9(13) . . ?
C22 C17 C18 116.3(14) . . ?
C22 C17 P1 122.5(12) . . ?
C18 C17 P1 120.8(11) . . ?
C19 C18 C17 120.0(15) . . ?
C20 C19 C18 120.3(17) . . ?
C19 C20 C21 124.1(16) . . ?
C19 C20 F2 119.5(18) . . ?
C21 C20 F2 116.3(15) . . ?
C20 C21 C22 115.9(15) . . ?
C17 C22 C21 123.4(16) . . ?
C24 C23 C28 120.8(15) . . ?
C24 C23 P1 121.3(12) . . ?
C28 C23 P1 117.4(12) . . ?
C23 C24 C25 118(2) . . ?
C24 C25 C26 117.6(19) . . ?
C27 C26 F3 126(2) . . ?
C27 C26 C25 122.5(17) . . ?
F3 C26 C25 111(2) . . ?
C26 C27 C28 123(2) . . ?
C27 C28 C23 118.0(19) . . ?
C7 N1 C10 124.4(19) . . ?
C7 N1 Rh1 109.1(13) . . ?
C10 N1 Rh1 126.5(17) . . ?
C23 P1 C17 104.0(7) . . ?
C23 P1 C11 105.6(7) . . ?
C17 P1 C11 99.9(6) . . ?
C23 P1 Rh1 110.8(5) . . ?
C17 P1 Rh1 117.0(5) . . ?
C11 P1 Rh1 117.9(4) . . ?

_refine_diff_density_max         1.655
_refine_diff_density_min         -4.627
_refine_diff_density_rms         0.206

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.048 -0.025 0.042 14 2 ' '
2 0.048 0.024 0.542 15 2 ' '
3 0.250 -0.045 0.289 2122 81 ' '
4 0.750 -0.050 0.010 2122 81 ' '
5 0.952 -0.025 0.042 14 2 ' '
6 0.952 0.024 0.542 15 2 ' '
7 0.452 0.475 0.042 14 2 ' '
8 0.548 0.475 0.042 14 2 ' '
9 0.452 0.524 0.542 15 2 ' '
10 0.548 0.524 0.542 15 2 ' '
_platon_squeeze_details          
;
;

# start Validation Reply Form
_vrf_CHEMW03_Compound3           
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE: The crystal structure contains a percentage of voids
occupied by two disordered solvent molecules of dichloromethane. 
We have used SQUEEZE routine to eliminate these molecules.
;
# end Validation Reply Form

_shelxl_version_number           2014-3

