# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_SL-025
_database_code_depnum_ccdc_archive 'CCDC 2220827'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2022-11-19 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H57 N2 P3'
_chemical_formula_weight         790.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.72400(10)
_cell_length_b                   22.58670(10)
_cell_length_c                   10.30020(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.2070(10)
_cell_angle_gamma                90
_cell_volume                     2172.36(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34006
_cell_measurement_theta_max      77.5010
_cell_measurement_theta_min      3.8370

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.141
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.128
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43386
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.914
_diffrn_reflns_theta_max         77.700
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8909
_reflns_number_gt                8768
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_max     0.930
_reflns_Friedel_fraction_full    0.989

_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       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2019 (Sheldrick, 2019)'
_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)+(0.0541P)²+0.5780P] 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_abs_structure_details 
;
 Flack x determined using 4020 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8909
_refine_ls_number_parameters     511
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
P1 P 0.27360(6) 0.59059(3) 0.53366(6) 0.01710(13) Uani 1 1 d . . . . .
P2 P 0.38443(6) 0.47820(2) 0.68600(6) 0.01545(13) Uani 1 1 d . . . . .
P3 P 0.58223(6) 0.37883(3) 0.65403(6) 0.01744(13) Uani 1 1 d . . . . .
N1 N 0.4119(2) 0.54777(9) 0.6368(2) 0.0176(4) Uani 1 1 d . . . . .
N2 N 0.5852(2) 0.37947(10) 0.5002(2) 0.0210(4) Uani 1 1 d . . . . .
C1 C 0.5394(3) 0.43996(11) 0.7368(3) 0.0198(5) Uani 1 1 d . . . . .
H1 H 0.618(4) 0.4606(18) 0.797(3) 0.037(10) Uiso 1 1 d . . . . .
C2 C 0.3567(3) 0.62153(11) 0.4065(2) 0.0192(5) Uani 1 1 d . . . . .
H2A H 0.440600 0.646637 0.453356 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2435(3) 0.66034(12) 0.3090(3) 0.0214(5) Uani 1 1 d . . . . .
H3A H 0.158265 0.635990 0.266088 0.026 Uiso 1 1 calc R U . . .
H3B H 0.213286 0.692418 0.360502 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3023(3) 0.68742(12) 0.1992(3) 0.0233(5) Uani 1 1 d . . . . .
H4A H 0.225527 0.710128 0.135286 0.028 Uiso 1 1 calc R U . . .
H4B H 0.380687 0.715268 0.241426 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3588(3) 0.63996(12) 0.1217(3) 0.0256(5) Uani 1 1 d . . . . .
H5A H 0.277645 0.616042 0.067604 0.031 Uiso 1 1 calc R U . . .
H5B H 0.405178 0.659269 0.058539 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4666(3) 0.59934(12) 0.2170(3) 0.0238(5) Uani 1 1 d . . . . .
H6A H 0.493320 0.566873 0.164182 0.029 Uiso 1 1 calc R U . . .
H6B H 0.554442 0.622083 0.260529 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4062(3) 0.57304(11) 0.3259(2) 0.0210(5) Uani 1 1 d . . . . .
H7A H 0.480554 0.548596 0.388168 0.025 Uiso 1 1 calc R U . . .
H7B H 0.324199 0.546985 0.283106 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2706(3) 0.65523(11) 0.6467(3) 0.0200(5) Uani 1 1 d . . . . .
H8 H 0.291872 0.638161 0.739789 0.024 Uiso 1 1 calc R U . . .
C9 C 0.3812(3) 0.70512(11) 0.6573(3) 0.0211(5) Uani 1 1 d . . . . .
H9A H 0.478201 0.687806 0.675345 0.025 Uiso 1 1 calc R U . . .
H9B H 0.360163 0.726821 0.570454 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3770(3) 0.74790(12) 0.7705(3) 0.0256(5) Uani 1 1 d . . . . .
H10A H 0.446071 0.780425 0.773562 0.031 Uiso 1 1 calc R U . . .
H10B H 0.405925 0.726857 0.858217 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2269(3) 0.77380(13) 0.7490(3) 0.0291(6) Uani 1 1 d . . . . .
H11A H 0.225464 0.798892 0.827395 0.035 Uiso 1 1 calc R U . . .
H11B H 0.203133 0.799138 0.667331 0.035 Uiso 1 1 calc R U . . .
C12 C 0.1145(3) 0.72500(13) 0.7324(3) 0.0304(6) Uani 1 1 d . . . . .
H12A H 0.131204 0.702863 0.818337 0.036 Uiso 1 1 calc R U . . .
H12B H 0.018142 0.743153 0.712000 0.036 Uiso 1 1 calc R U . . .
C13 C 0.1194(3) 0.68210(12) 0.6191(3) 0.0252(5) Uani 1 1 d . . . . .
H13A H 0.094547 0.703323 0.531516 0.030 Uiso 1 1 calc R U . . .
H13B H 0.048447 0.650098 0.613559 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5392(3) 0.57564(10) 0.7230(2) 0.0176(5) Uani 1 1 d . . . . .
C15 C 0.6544(2) 0.58995(12) 0.6727(2) 0.0196(4) Uani 1 1 d . . . . .
H15 H 0.651312 0.580088 0.582250 0.023 Uiso 1 1 calc R U . . .
C16 C 0.7731(3) 0.61854(12) 0.7547(3) 0.0214(5) Uani 1 1 d . . . . .
H16 H 0.850517 0.628282 0.719194 0.026 Uiso 1 1 calc R U . . .
C17 C 0.7818(3) 0.63343(12) 0.8889(3) 0.0218(5) Uani 1 1 d . . . . .
C18 C 0.6671(3) 0.61806(12) 0.9379(3) 0.0213(5) Uani 1 1 d . . . . .
H18 H 0.671076 0.627071 1.028979 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5470(2) 0.58984(12) 0.8567(2) 0.0194(5) Uani 1 1 d . . . . .
H19 H 0.469692 0.580128 0.892331 0.023 Uiso 1 1 calc R U . . .
C20 C 0.9120(3) 0.66404(14) 0.9785(3) 0.0298(6) Uani 1 1 d . . . . .
H20A H 0.996861 0.639385 0.986384 0.045 Uiso 1 1 calc R U . . .
H20B H 0.898643 0.670245 1.068358 0.045 Uiso 1 1 calc R U . . .
H20C H 0.924962 0.702370 0.938883 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2967(3) 0.48593(11) 0.8197(2) 0.0185(5) Uani 1 1 d . . . . .
C22 C 0.3608(3) 0.46231(11) 0.9469(3) 0.0213(5) Uani 1 1 d . . . . .
H22 H 0.450376 0.442592 0.963836 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2941(3) 0.46752(13) 1.0493(3) 0.0251(5) Uani 1 1 d . . . . .
H23 H 0.339766 0.452610 1.137038 0.030 Uiso 1 1 calc R U . . .
C24 C 0.1610(3) 0.49443(12) 1.0239(3) 0.0255(5) Uani 1 1 d . . . . .
H24 H 0.114526 0.497018 1.093532 0.031 Uiso 1 1 calc R U . . .
C25 C 0.0954(3) 0.51768(12) 0.8963(3) 0.0239(5) Uani 1 1 d . . . . .
H25 H 0.003802 0.535778 0.878658 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1639(3) 0.51434(12) 0.7953(3) 0.0211(5) Uani 1 1 d . . . . .
H26 H 0.120685 0.531377 0.709263 0.025 Uiso 1 1 calc R U . . .
C27 C 0.2563(3) 0.44045(11) 0.5512(2) 0.0184(5) Uani 1 1 d . . . . .
C28 C 0.1409(3) 0.41060(12) 0.5776(3) 0.0234(5) Uani 1 1 d . . . . .
H28 H 0.125605 0.412955 0.664621 0.028 Uiso 1 1 calc R U . . .
C29 C 0.0493(3) 0.37764(14) 0.4766(3) 0.0282(6) Uani 1 1 d . . . . .
H29 H -0.030247 0.358037 0.493960 0.034 Uiso 1 1 calc R U . . .
C30 C 0.0725(3) 0.37308(14) 0.3511(3) 0.0286(6) Uani 1 1 d . . . . .
H30 H 0.009296 0.350357 0.282078 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1890(3) 0.40184(13) 0.3254(3) 0.0267(6) Uani 1 1 d . . . . .
H31 H 0.205327 0.398245 0.238983 0.032 Uiso 1 1 calc R U . . .
C32 C 0.2809(3) 0.43553(11) 0.4243(2) 0.0208(5) Uani 1 1 d . . . . .
H32 H 0.359996 0.455162 0.406269 0.025 Uiso 1 1 calc R U . . .
C33 C 0.6593(3) 0.42048(12) 0.4460(3) 0.0210(5) Uani 1 1 d . . . . .
C34 C 0.6400(3) 0.41984(13) 0.3051(3) 0.0244(5) Uani 1 1 d . . . . .
H34 H 0.575496 0.392019 0.251183 0.029 Uiso 1 1 calc R U . . .
C35 C 0.7124(3) 0.45867(13) 0.2431(3) 0.0262(5) Uani 1 1 d . . . . .
H35 H 0.696586 0.456442 0.147932 0.031 Uiso 1 1 calc R U . . .
C36 C 0.8075(3) 0.50077(12) 0.3160(3) 0.0246(5) Uani 1 1 d . . . . .
C37 C 0.8266(3) 0.50258(12) 0.4550(3) 0.0237(5) Uani 1 1 d . . . . .
H37 H 0.890070 0.531100 0.507602 0.028 Uiso 1 1 calc R U . . .
C38 C 0.7554(3) 0.46375(12) 0.5193(2) 0.0229(5) Uani 1 1 d . . . . .
H38 H 0.771665 0.466387 0.614491 0.028 Uiso 1 1 calc R U . . .
C39 C 0.8905(3) 0.54180(15) 0.2498(3) 0.0337(6) Uani 1 1 d . . . . .
H39A H 0.863270 0.582875 0.260711 0.051 Uiso 1 1 calc R U . . .
H39B H 0.868868 0.532357 0.153366 0.051 Uiso 1 1 calc R U . . .
H39C H 0.993365 0.536764 0.292511 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4590(3) 0.31873(11) 0.6596(3) 0.0219(5) Uani 1 1 d . . . . .
C41 C 0.4306(3) 0.30520(12) 0.7815(3) 0.0263(6) Uani 1 1 d . . . . .
H41 H 0.473402 0.327978 0.859889 0.032 Uiso 1 1 calc R U . . .
C42 C 0.3395(3) 0.25830(14) 0.7890(4) 0.0339(7) Uani 1 1 d . . . . .
H42 H 0.321388 0.248719 0.872459 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2758(3) 0.22579(14) 0.6735(4) 0.0371(7) Uani 1 1 d . . . . .
H43 H 0.213355 0.193962 0.677966 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3026(3) 0.23952(13) 0.5519(4) 0.0335(7) Uani 1 1 d . . . . .
H44 H 0.257660 0.217427 0.473005 0.040 Uiso 1 1 calc R U . . .
C45 C 0.3955(3) 0.28566(12) 0.5449(3) 0.0268(6) Uani 1 1 d . . . . .
H45 H 0.415324 0.294457 0.461691 0.032 Uiso 1 1 calc R U . . .
C46 C 0.7562(3) 0.35611(11) 0.7644(3) 0.0203(5) Uani 1 1 d . . . . .
C47 C 0.8437(3) 0.32384(12) 0.7038(3) 0.0248(5) Uani 1 1 d . . . . .
H47 H 0.808383 0.312354 0.611791 0.030 Uiso 1 1 calc R U . . .
C48 C 0.9817(3) 0.30827(14) 0.7764(3) 0.0325(6) Uani 1 1 d . . . . .
H48 H 1.039944 0.285920 0.734107 0.039 Uiso 1 1 calc R U . . .
C49 C 1.0346(3) 0.32513(15) 0.9095(3) 0.0364(7) Uani 1 1 d . . . . .
H49 H 1.129883 0.315206 0.958539 0.044 Uiso 1 1 calc R U . . .
C50 C 0.9482(4) 0.35668(17) 0.9719(3) 0.0387(7) Uani 1 1 d . . . . .
H50 H 0.984175 0.368022 1.063983 0.046 Uiso 1 1 calc R U . . .
C51 C 0.8091(3) 0.37171(15) 0.9000(3) 0.0306(6) Uani 1 1 d . . . . .
H51 H 0.749917 0.392725 0.943569 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
P1 N1 1.754(2) . ?
P1 C2 1.857(2) . ?
P1 C8 1.873(3) . ?
P2 C1 1.688(3) . ?
P2 N1 1.695(2) . ?
P2 C27 1.800(2) . ?
P2 C21 1.820(2) . ?
P3 N2 1.593(2) . ?
P3 C1 1.733(3) . ?
P3 C40 1.822(3) . ?
P3 C46 1.829(3) . ?
N1 C14 1.450(3) . ?
N2 C33 1.383(3) . ?
C1 H1 0.96(4) . ?
C2 C7 1.530(3) . ?
C2 C3 1.540(3) . ?
C2 H2A 1.0000 . ?
C3 C4 1.530(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.528(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.527(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.525(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.540(3) . ?
C8 C13 1.541(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.524(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.529(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.528(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.395(3) . ?
C14 C15 1.397(3) . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(4) . ?
C17 C20 1.510(4) . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.391(3) . ?
C21 C26 1.400(3) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.397(3) . ?
C27 C28 1.399(4) . ?
C28 C29 1.383(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.410(4) . ?
C33 C38 1.416(4) . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(4) . ?
C36 C39 1.511(4) . ?
C37 C38 1.394(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.388(4) . ?
C40 C41 1.393(4) . ?
C41 C42 1.397(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.392(4) . ?
C46 C51 1.393(4) . ?
C47 C48 1.387(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.377(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(4) . ?
C50 H50 0.9500 . ?
C51 H51 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
N1 P1 C2 102.93(10) . . ?
N1 P1 C8 101.29(11) . . ?
C2 P1 C8 103.34(11) . . ?
C1 P2 N1 111.43(11) . . ?
C1 P2 C27 111.24(12) . . ?
N1 P2 C27 109.98(11) . . ?
C1 P2 C21 112.39(12) . . ?
N1 P2 C21 106.47(11) . . ?
C27 P2 C21 105.03(11) . . ?
N2 P3 C1 123.76(12) . . ?
N2 P3 C40 103.45(12) . . ?
C1 P3 C40 109.13(12) . . ?
N2 P3 C46 110.49(11) . . ?
C1 P3 C46 103.04(12) . . ?
C40 P3 C46 105.89(12) . . ?
C14 N1 P2 113.49(15) . . ?
C14 N1 P1 120.70(16) . . ?
P2 N1 P1 122.28(12) . . ?
C33 N2 P3 124.30(18) . . ?
P2 C1 P3 124.84(15) . . ?
P2 C1 H1 116(2) . . ?
P3 C1 H1 117(2) . . ?
C7 C2 C3 109.2(2) . . ?
C7 C2 P1 112.19(17) . . ?
C3 C2 P1 107.56(16) . . ?
C7 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
P1 C2 H2A 109.3 . . ?
C4 C3 C2 111.3(2) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 111.7(2) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 111.6(2) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 111.8(2) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C2 111.4(2) . . ?
C6 C7 H7A 109.4 . . ?
C2 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C2 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C13 109.6(2) . . ?
C9 C8 P1 118.85(17) . . ?
C13 C8 P1 111.83(18) . . ?
C9 C8 H8 105.1 . . ?
C13 C8 H8 105.1 . . ?
P1 C8 H8 105.1 . . ?
C10 C9 C8 110.5(2) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 111.1(2) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 111.4(2) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 111.6(2) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C8 109.9(2) . . ?
C12 C13 H13A 109.7 . . ?
C8 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C8 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C19 C14 C15 119.0(2) . . ?
C19 C14 N1 120.4(2) . . ?
C15 C14 N1 120.6(2) . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.6(2) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 117.7(2) . . ?
C18 C17 C20 120.8(2) . . ?
C16 C17 C20 121.5(2) . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C14 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.5(2) . . ?
C22 C21 P2 119.66(19) . . ?
C26 C21 P2 120.79(19) . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C32 C27 C28 119.9(2) . . ?
C32 C27 P2 119.80(19) . . ?
C28 C27 P2 119.89(19) . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.9(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C27 119.3(2) . . ?
C31 C32 H32 120.3 . . ?
C27 C32 H32 120.3 . . ?
N2 C33 C34 118.3(2) . . ?
N2 C33 C38 126.0(2) . . ?
C34 C33 C38 115.7(2) . . ?
C35 C34 C33 121.9(3) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 122.0(2) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C37 117.0(2) . . ?
C35 C36 C39 122.3(3) . . ?
C37 C36 C39 120.8(3) . . ?
C36 C37 C38 121.9(2) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C33 121.5(2) . . ?
C37 C38 H38 119.3 . . ?
C33 C38 H38 119.3 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 119.7(3) . . ?
C45 C40 P3 121.0(2) . . ?
C41 C40 P3 119.3(2) . . ?
C40 C41 C42 120.3(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 119.5(3) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C40 C45 C44 119.9(3) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C51 118.7(2) . . ?
C47 C46 P3 116.3(2) . . ?
C51 C46 P3 124.8(2) . . ?
C48 C47 C46 120.8(3) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C49 C48 C47 120.2(3) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 119.8(3) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C49 C50 C51 120.2(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C46 120.3(3) . . ?
C50 C51 H51 119.8 . . ?
C46 C51 H51 119.8 . . ?

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
C1 P2 N1 C14 -40.6(2) . . . . ?
C27 P2 N1 C14 -164.40(16) . . . . ?
C21 P2 N1 C14 82.32(18) . . . . ?
C1 P2 N1 P1 160.53(14) . . . . ?
C27 P2 N1 P1 36.69(17) . . . . ?
C21 P2 N1 P1 -76.59(15) . . . . ?
C2 P1 N1 C14 68.2(2) . . . . ?
C8 P1 N1 C14 -38.5(2) . . . . ?
C2 P1 N1 P2 -134.36(14) . . . . ?
C8 P1 N1 P2 118.95(14) . . . . ?
C1 P3 N2 C33 51.8(3) . . . . ?
C40 P3 N2 C33 176.2(2) . . . . ?
C46 P3 N2 C33 -70.8(2) . . . . ?
N1 P2 C1 P3 -113.37(17) . . . . ?
C27 P2 C1 P3 9.7(2) . . . . ?
C21 P2 C1 P3 127.21(17) . . . . ?
N2 P3 C1 P2 57.4(2) . . . . ?
C40 P3 C1 P2 -64.5(2) . . . . ?
C46 P3 C1 P2 -176.68(16) . . . . ?
N1 P1 C2 C7 59.76(18) . . . . ?
C8 P1 C2 C7 164.88(17) . . . . ?
N1 P1 C2 C3 179.88(16) . . . . ?
C8 P1 C2 C3 -75.00(19) . . . . ?
C7 C2 C3 C4 -57.5(3) . . . . ?
P1 C2 C3 C4 -179.48(18) . . . . ?
C2 C3 C4 C5 55.7(3) . . . . ?
C3 C4 C5 C6 -53.0(3) . . . . ?
C4 C5 C6 C7 53.3(3) . . . . ?
C5 C6 C7 C2 -56.3(3) . . . . ?
C3 C2 C7 C6 57.8(3) . . . . ?
P1 C2 C7 C6 176.90(17) . . . . ?
N1 P1 C8 C9 80.9(2) . . . . ?
C2 P1 C8 C9 -25.5(2) . . . . ?
N1 P1 C8 C13 -149.78(18) . . . . ?
C2 P1 C8 C13 103.85(19) . . . . ?
C13 C8 C9 C10 59.0(3) . . . . ?
P1 C8 C9 C10 -170.66(18) . . . . ?
C8 C9 C10 C11 -57.0(3) . . . . ?
C9 C10 C11 C12 54.6(3) . . . . ?
C10 C11 C12 C13 -54.8(3) . . . . ?
C11 C12 C13 C8 56.8(3) . . . . ?
C9 C8 C13 C12 -58.5(3) . . . . ?
P1 C8 C13 C12 167.46(18) . . . . ?
P2 N1 C14 C19 -66.6(3) . . . . ?
P1 N1 C14 C19 92.7(2) . . . . ?
P2 N1 C14 C15 114.9(2) . . . . ?
P1 N1 C14 C15 -85.8(3) . . . . ?
C19 C14 C15 C16 -0.9(4) . . . . ?
N1 C14 C15 C16 177.6(2) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C15 C16 C17 C20 179.4(3) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C20 C17 C18 C19 -179.9(3) . . . . ?
C17 C18 C19 C14 0.6(4) . . . . ?
C15 C14 C19 C18 0.4(4) . . . . ?
N1 C14 C19 C18 -178.1(2) . . . . ?
C1 P2 C21 C22 1.2(2) . . . . ?
N1 P2 C21 C22 -121.1(2) . . . . ?
C27 P2 C21 C22 122.3(2) . . . . ?
C1 P2 C21 C26 -177.5(2) . . . . ?
N1 P2 C21 C26 60.2(2) . . . . ?
C27 P2 C21 C26 -56.4(2) . . . . ?
C26 C21 C22 C23 -0.7(4) . . . . ?
P2 C21 C22 C23 -179.4(2) . . . . ?
C21 C22 C23 C24 2.3(4) . . . . ?
C22 C23 C24 C25 -1.6(4) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C24 C25 C26 C21 2.1(4) . . . . ?
C22 C21 C26 C25 -1.5(4) . . . . ?
P2 C21 C26 C25 177.2(2) . . . . ?
C1 P2 C27 C32 -68.1(2) . . . . ?
N1 P2 C27 C32 55.8(2) . . . . ?
C21 P2 C27 C32 170.0(2) . . . . ?
C1 P2 C27 C28 104.9(2) . . . . ?
N1 P2 C27 C28 -131.2(2) . . . . ?
C21 P2 C27 C28 -17.0(2) . . . . ?
C32 C27 C28 C29 -1.8(4) . . . . ?
P2 C27 C28 C29 -174.8(2) . . . . ?
C27 C28 C29 C30 1.3(4) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 C32 -0.7(5) . . . . ?
C30 C31 C32 C27 0.2(4) . . . . ?
C28 C27 C32 C31 1.1(4) . . . . ?
P2 C27 C32 C31 174.0(2) . . . . ?
P3 N2 C33 C34 -173.11(19) . . . . ?
P3 N2 C33 C38 7.3(4) . . . . ?
N2 C33 C34 C35 -178.7(2) . . . . ?
C38 C33 C34 C35 0.9(4) . . . . ?
C33 C34 C35 C36 -0.5(4) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C34 C35 C36 C39 177.9(3) . . . . ?
C35 C36 C37 C38 0.7(4) . . . . ?
C39 C36 C37 C38 -177.6(3) . . . . ?
C36 C37 C38 C33 -0.2(4) . . . . ?
N2 C33 C38 C37 179.0(2) . . . . ?
C34 C33 C38 C37 -0.6(4) . . . . ?
N2 P3 C40 C45 1.0(2) . . . . ?
C1 P3 C40 C45 134.5(2) . . . . ?
C46 P3 C40 C45 -115.2(2) . . . . ?
N2 P3 C40 C41 179.8(2) . . . . ?
C1 P3 C40 C41 -46.8(2) . . . . ?
C46 P3 C40 C41 63.5(2) . . . . ?
C45 C40 C41 C42 0.5(4) . . . . ?
P3 C40 C41 C42 -178.3(2) . . . . ?
C40 C41 C42 C43 -1.0(4) . . . . ?
C41 C42 C43 C44 0.3(4) . . . . ?
C42 C43 C44 C45 0.8(4) . . . . ?
C41 C40 C45 C44 0.6(4) . . . . ?
P3 C40 C45 C44 179.4(2) . . . . ?
C43 C44 C45 C40 -1.3(4) . . . . ?
N2 P3 C46 C47 -21.9(2) . . . . ?
C1 P3 C46 C47 -156.0(2) . . . . ?
C40 P3 C46 C47 89.4(2) . . . . ?
N2 P3 C46 C51 154.0(2) . . . . ?
C1 P3 C46 C51 20.0(3) . . . . ?
C40 P3 C46 C51 -94.6(3) . . . . ?
C51 C46 C47 C48 -1.0(4) . . . . ?
P3 C46 C47 C48 175.2(2) . . . . ?
C46 C47 C48 C49 -0.6(4) . . . . ?
C47 C48 C49 C50 1.4(5) . . . . ?
C48 C49 C50 C51 -0.6(5) . . . . ?
C49 C50 C51 C46 -1.0(5) . . . . ?
C47 C46 C51 C50 1.8(5) . . . . ?
P3 C46 C51 C50 -174.1(3) . . . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_SL-214
_database_code_depnum_ccdc_archive 'CCDC 2220828'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2022-11-19 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H59 I N2 O P3 Rh'
_chemical_formula_weight         1062.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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                   11.5146(2)
_cell_length_b                   13.8208(2)
_cell_length_c                   16.3726(3)
_cell_angle_alpha                76.3500(10)
_cell_angle_beta                 86.7050(10)
_cell_angle_gamma                79.9730(10)
_cell_volume                     2492.92(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39779
_cell_measurement_theta_min      2.7710
_cell_measurement_theta_max      76.4850

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             1084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    8.832
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75040
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.778
_diffrn_reflns_theta_max         76.778
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10165
_reflns_number_gt                9509
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2019 (Sheldrick, 2019)'
_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)+(0.0307P)²+1.3995P] 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         10165
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
I1 I 0.47909(2) 0.24273(2) 0.26961(2) 0.02226(4) Uani 1 1 d . . . . .
Rh1 Rh 0.69158(2) 0.29029(2) 0.29025(2) 0.01536(4) Uani 1 1 d . . . . .
P3 P 0.76905(4) 0.45887(4) 0.32993(3) 0.01713(10) Uani 1 1 d . . . . .
P2 P 0.78826(4) 0.26226(4) 0.17049(3) 0.01683(10) Uani 1 1 d . . . . .
P1 P 0.77164(4) 0.14037(4) 0.36385(3) 0.01780(10) Uani 1 1 d . . . . .
O1 O 0.89523(12) 0.15954(10) 0.40136(9) 0.0216(3) Uani 1 1 d . . . . .
N2 N 0.65115(14) 0.45722(12) 0.28118(10) 0.0187(3) Uani 1 1 d . . . . .
N1 N 0.75487(15) 0.17393(13) 0.13479(11) 0.0208(3) Uani 1 1 d . . . . .
C15 C 0.81939(17) 0.32864(15) 0.34737(12) 0.0184(4) Uani 1 1 d . . . . .
C29 C 0.57036(18) 0.63834(15) 0.26699(12) 0.0213(4) Uani 1 1 d . . . . .
H29 H 0.640493 0.649196 0.288778 0.026 Uiso 1 1 calc R U . . .
C46 C 0.65255(19) 0.44169(16) 0.08626(13) 0.0233(4) Uani 1 1 d . . . . .
H46 H 0.590272 0.419698 0.122627 0.028 Uiso 1 1 calc R U . . .
C13 C 0.89599(18) 0.26103(15) 0.39808(13) 0.0208(4) Uani 1 1 d . . . . .
C22 C 0.87156(18) 0.53260(14) 0.26710(13) 0.0197(4) Uani 1 1 d . . . . .
C41 C 0.76547(17) 0.38495(15) 0.09544(12) 0.0194(4) Uani 1 1 d . . . . .
C33 C 0.45759(17) 0.53017(15) 0.22322(12) 0.0205(4) Uani 1 1 d . . . . .
H33 H 0.448594 0.465892 0.215494 0.025 Uiso 1 1 calc R U . . .
C47 C 0.65290(17) 0.16851(15) 0.09438(13) 0.0206(4) Uani 1 1 d . . . . .
C35 C 0.94780(17) 0.23009(15) 0.18204(12) 0.0188(4) Uani 1 1 d . . . . .
C28 C 0.56149(17) 0.54137(15) 0.25805(12) 0.0197(4) Uani 1 1 d . . . . .
C36 C 1.00821(18) 0.14055(16) 0.16477(13) 0.0219(4) Uani 1 1 d . . . . .
H36 H 0.965906 0.095012 0.148677 0.026 Uiso 1 1 calc R U . . .
C30 C 0.47851(19) 0.71879(16) 0.24457(13) 0.0252(4) Uani 1 1 d . . . . .
H30 H 0.486661 0.783143 0.252569 0.030 Uiso 1 1 calc R U . . .
C16 C 0.74065(18) 0.50289(15) 0.42619(13) 0.0209(4) Uani 1 1 d . . . . .
C27 C 0.84413(19) 0.58256(16) 0.18434(13) 0.0229(4) Uani 1 1 d . . . . .
H27 H 0.770661 0.579897 0.162072 0.028 Uiso 1 1 calc R U . . .
C32 C 0.36786(18) 0.61170(17) 0.19992(13) 0.0241(4) Uani 1 1 d . . . . .
H32 H 0.298986 0.601997 0.175704 0.029 Uiso 1 1 calc R U . . .
C2 C 0.94645(19) -0.02894(15) 0.35160(14) 0.0242(4) Uani 1 1 d . . . . .
H2A H 1.004266 0.018106 0.339048 0.029 Uiso 1 1 calc R U . . .
H2B H 0.944378 -0.056562 0.413126 0.029 Uiso 1 1 calc R U . . .
C7 C 0.68631(18) 0.09894(15) 0.46014(13) 0.0220(4) Uani 1 1 d . . . . .
H7 H 0.621393 0.068032 0.443872 0.026 Uiso 1 1 calc R U . . .
C26 C 0.9239(2) 0.63615(17) 0.13445(14) 0.0290(5) Uani 1 1 d . . . . .
H26 H 0.904394 0.671146 0.078414 0.035 Uiso 1 1 calc R U . . .
C40 C 1.01199(18) 0.29720(16) 0.20443(12) 0.0208(4) Uani 1 1 d . . . . .
H40 H 0.971729 0.358658 0.216116 0.025 Uiso 1 1 calc R U . . .
C42 C 0.85504(19) 0.41709(16) 0.03979(13) 0.0244(4) Uani 1 1 d . . . . .
H42 H 0.931956 0.378130 0.044241 0.029 Uiso 1 1 calc R U . . .
C1 C 0.82345(18) 0.02808(15) 0.32203(13) 0.0212(4) Uani 1 1 d . . . . .
H1 H 0.831366 0.053458 0.259835 0.025 Uiso 1 1 calc R U . . .
C39 C 1.13414(18) 0.27417(16) 0.20959(13) 0.0233(4) Uani 1 1 d . . . . .
H39 H 1.177014 0.319979 0.224690 0.028 Uiso 1 1 calc R U . . .
C6 C 0.73143(19) -0.04301(15) 0.33475(14) 0.0246(4) Uani 1 1 d . . . . .
H6A H 0.721565 -0.072666 0.395468 0.029 Uiso 1 1 calc R U . . .
H6B H 0.654366 -0.004272 0.313188 0.029 Uiso 1 1 calc R U . . .
C23 C 0.98121(18) 0.53475(15) 0.29866(14) 0.0230(4) Uani 1 1 d . . . . .
H23 H 1.000974 0.500045 0.354713 0.028 Uiso 1 1 calc R U . . .
C31 C 0.37518(19) 0.70749(16) 0.21081(14) 0.0263(4) Uani 1 1 d . . . . .
C48 C 0.6097(2) 0.23838(17) 0.02173(13) 0.0261(4) Uani 1 1 d . . . . .
H48 H 0.649346 0.293661 -0.001793 0.031 Uiso 1 1 calc R U . . .
C49 C 0.5095(2) 0.22779(18) -0.01640(14) 0.0295(5) Uani 1 1 d . . . . .
H49 H 0.481698 0.276511 -0.065561 0.035 Uiso 1 1 calc R U . . .
C50 C 0.44885(19) 0.14842(18) 0.01504(14) 0.0285(5) Uani 1 1 d . . . . .
C14 C 0.9877(2) 0.27402(17) 0.45312(16) 0.0336(5) Uani 1 1 d . . . . .
H14A H 0.977192 0.234288 0.510311 0.050 Uiso 1 1 calc R U . . .
H14B H 0.980319 0.345499 0.453964 0.050 Uiso 1 1 calc R U . . .
H14C H 1.066106 0.250828 0.431365 0.050 Uiso 1 1 calc R U . . .
C51 C 0.4939(2) 0.07694(18) 0.08565(15) 0.0321(5) Uani 1 1 d . . . . .
H51 H 0.455304 0.020649 0.107818 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7723(2) 0.59122(17) 0.43776(14) 0.0283(5) Uani 1 1 d . . . . .
H21 H 0.817252 0.629245 0.395631 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7713(2) -0.12737(17) 0.28825(15) 0.0305(5) Uani 1 1 d . . . . .
H5A H 0.713444 -0.174356 0.298749 0.037 Uiso 1 1 calc R U . . .
H5B H 0.774671 -0.097985 0.227026 0.037 Uiso 1 1 calc R U . . .
C52 C 0.5939(2) 0.08636(17) 0.12424(14) 0.0288(5) Uani 1 1 d . . . . .
H52 H 0.623155 0.035934 0.172032 0.035 Uiso 1 1 calc R U . . .
C43 C 0.8320(2) 0.50616(17) -0.02227(14) 0.0296(5) Uani 1 1 d . . . . .
H43 H 0.893481 0.527807 -0.059618 0.036 Uiso 1 1 calc R U . . .
C12 C 0.7584(2) 0.01704(17) 0.52762(13) 0.0280(5) Uani 1 1 d . . . . .
H12A H 0.794692 -0.040320 0.503084 0.034 Uiso 1 1 calc R U . . .
H12B H 0.822570 0.045136 0.546857 0.034 Uiso 1 1 calc R U . . .
C25 C 1.0322(2) 0.63871(18) 0.16630(15) 0.0311(5) Uani 1 1 d . . . . .
H25 H 1.086726 0.675501 0.132103 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8925(2) -0.18509(16) 0.31773(15) 0.0317(5) Uani 1 1 d . . . . .
H4A H 0.918108 -0.237351 0.285275 0.038 Uiso 1 1 calc R U . . .
H4B H 0.887044 -0.219620 0.377778 0.038 Uiso 1 1 calc R U . . .
C45 C 0.6305(2) 0.53013(17) 0.02431(14) 0.0284(5) Uani 1 1 d . . . . .
H45 H 0.553280 0.568441 0.018877 0.034 Uiso 1 1 calc R U . . .
C37 C 1.13063(18) 0.11753(17) 0.17102(14) 0.0253(4) Uani 1 1 d . . . . .
H37 H 1.171129 0.055621 0.160340 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6276(2) 0.18645(17) 0.49877(14) 0.0277(5) Uani 1 1 d . . . . .
H8A H 0.689001 0.217597 0.517995 0.033 Uiso 1 1 calc R U . . .
H8B H 0.580434 0.238607 0.455665 0.033 Uiso 1 1 calc R U . . .
C44 C 0.7200(2) 0.56328(17) -0.02979(14) 0.0301(5) Uani 1 1 d . . . . .
H44 H 0.704587 0.624463 -0.071540 0.036 Uiso 1 1 calc R U . . .
C3 C 0.9842(2) -0.11513(17) 0.30664(15) 0.0292(5) Uani 1 1 d . . . . .
H3A H 0.996006 -0.086441 0.245967 0.035 Uiso 1 1 calc R U . . .
H3B H 1.060326 -0.154693 0.329250 0.035 Uiso 1 1 calc R U . . .
C38 C 1.19382(18) 0.18432(17) 0.19272(13) 0.0250(4) Uani 1 1 d . . . . .
H38 H 1.277343 0.168751 0.196025 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6750(2) 0.56874(19) 0.57328(15) 0.0345(5) Uani 1 1 d . . . . .
H19 H 0.652816 0.591267 0.623339 0.041 Uiso 1 1 calc R U . . .
C24 C 1.0608(2) 0.58740(18) 0.24826(15) 0.0295(5) Uani 1 1 d . . . . .
H24 H 1.135376 0.588507 0.269732 0.035 Uiso 1 1 calc R U . . .
C34 C 0.2773(2) 0.79594(19) 0.18398(17) 0.0358(5) Uani 1 1 d . . . . .
H34A H 0.300431 0.857024 0.194107 0.054 Uiso 1 1 calc R U . . .
H34B H 0.205333 0.782549 0.216441 0.054 Uiso 1 1 calc R U . . .
H34C H 0.262735 0.805631 0.123973 0.054 Uiso 1 1 calc R U . . .
C9 C 0.5475(2) 0.1490(2) 0.57316(15) 0.0363(5) Uani 1 1 d . . . . .
H9A H 0.512192 0.206121 0.598247 0.044 Uiso 1 1 calc R U . . .
H9B H 0.482596 0.122628 0.553004 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6791(2) -0.02019(19) 0.60245(15) 0.0359(6) Uani 1 1 d . . . . .
H11A H 0.619762 -0.054068 0.583933 0.043 Uiso 1 1 calc R U . . .
H11B H 0.727481 -0.070466 0.646069 0.043 Uiso 1 1 calc R U . . .
C20 C 0.7384(2) 0.62396(19) 0.51071(15) 0.0338(5) Uani 1 1 d . . . . .
H20 H 0.759080 0.685101 0.517677 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6756(2) 0.44820(19) 0.48906(16) 0.0363(6) Uani 1 1 d . . . . .
H17 H 0.652536 0.388139 0.481654 0.044 Uiso 1 1 calc R U . . .
C18 C 0.6441(3) 0.4806(2) 0.56254(17) 0.0440(7) Uani 1 1 d . . . . .
H18 H 0.601118 0.441841 0.605584 0.053 Uiso 1 1 calc R U . . .
C10 C 0.6162(2) 0.0658(2) 0.64021(15) 0.0399(6) Uani 1 1 d . . . . .
H10A H 0.674771 0.094222 0.665372 0.048 Uiso 1 1 calc R U . . .
H10B H 0.561144 0.039579 0.685430 0.048 Uiso 1 1 calc R U . . .
C53 C 0.3370(2) 0.1413(2) -0.02546(17) 0.0404(6) Uani 1 1 d . . . . .
H53A H 0.268795 0.174680 0.001910 0.061 Uiso 1 1 calc R U . . .
H53B H 0.330504 0.070183 -0.019243 0.061 Uiso 1 1 calc R U . . .
H53C H 0.339022 0.174554 -0.085310 0.061 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 2.70059(18) . ?
Rh1 C15 1.9963(19) . ?
Rh1 P1 2.2089(5) . ?
Rh1 N2 2.2435(16) . ?
Rh1 P2 2.2784(5) . ?
Rh1 P3 2.8550(5) . ?
P3 N2 1.6201(16) . ?
P3 C15 1.752(2) . ?
P3 C22 1.810(2) . ?
P3 C16 1.812(2) . ?
P2 N1 1.5829(17) . ?
P2 C35 1.823(2) . ?
P2 C41 1.831(2) . ?
P1 O1 1.6677(14) . ?
P1 C1 1.834(2) . ?
P1 C7 1.836(2) . ?
O1 C13 1.393(2) . ?
N2 C28 1.407(3) . ?
N1 C47 1.402(3) . ?
C15 C13 1.331(3) . ?
C29 C30 1.390(3) . ?
C29 C28 1.404(3) . ?
C29 H29 0.9500 . ?
C46 C45 1.387(3) . ?
C46 C41 1.393(3) . ?
C46 H46 0.9500 . ?
C13 C14 1.487(3) . ?
C22 C27 1.394(3) . ?
C22 C23 1.399(3) . ?
C41 C42 1.397(3) . ?
C33 C32 1.386(3) . ?
C33 C28 1.402(3) . ?
C33 H33 0.9500 . ?
C47 C48 1.398(3) . ?
C47 C52 1.399(3) . ?
C35 C36 1.392(3) . ?
C35 C40 1.404(3) . ?
C36 C37 1.394(3) . ?
C36 H36 0.9500 . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C16 C21 1.390(3) . ?
C16 C17 1.390(3) . ?
C27 C26 1.387(3) . ?
C27 H27 0.9500 . ?
C32 C31 1.394(3) . ?
C32 H32 0.9500 . ?
C2 C3 1.532(3) . ?
C2 C1 1.540(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C7 C8 1.532(3) . ?
C7 C12 1.542(3) . ?
C7 H7 1.0000 . ?
C26 C25 1.388(3) . ?
C26 H26 0.9500 . ?
C40 C39 1.390(3) . ?
C40 H40 0.9500 . ?
C42 C43 1.395(3) . ?
C42 H42 0.9500 . ?
C1 C6 1.540(3) . ?
C1 H1 1.0000 . ?
C39 C38 1.390(3) . ?
C39 H39 0.9500 . ?
C6 C5 1.530(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C31 C34 1.510(3) . ?
C48 C49 1.389(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(3) . ?
C50 C53 1.510(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C51 C52 1.385(3) . ?
C51 H51 0.9500 . ?
C21 C20 1.387(3) . ?
C21 H21 0.9500 . ?
C5 C4 1.525(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C52 H52 0.9500 . ?
C43 C44 1.386(3) . ?
C43 H43 0.9500 . ?
C12 C11 1.529(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C25 C24 1.390(3) . ?
C25 H25 0.9500 . ?
C4 C3 1.527(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C45 C44 1.387(3) . ?
C45 H45 0.9500 . ?
C37 C38 1.388(3) . ?
C37 H37 0.9500 . ?
C8 C9 1.530(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C44 H44 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C38 H38 0.9500 . ?
C19 C18 1.379(4) . ?
C19 C20 1.380(4) . ?
C19 H19 0.9500 . ?
C24 H24 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C9 C10 1.529(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C10 1.522(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C20 H20 0.9500 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
C15 Rh1 P1 79.75(6) . . ?
C15 Rh1 N2 71.79(7) . . ?
P1 Rh1 N2 147.12(4) . . ?
C15 Rh1 P2 100.57(6) . . ?
P1 Rh1 P2 91.999(18) . . ?
N2 Rh1 P2 108.87(4) . . ?
C15 Rh1 I1 158.24(6) . . ?
P1 Rh1 I1 97.052(13) . . ?
N2 Rh1 I1 103.24(4) . . ?
P2 Rh1 I1 101.051(13) . . ?
C15 Rh1 P3 37.31(6) . . ?
P1 Rh1 P3 115.645(16) . . ?
N2 Rh1 P3 34.48(4) . . ?
P2 Rh1 P3 107.803(16) . . ?
I1 Rh1 P3 134.704(11) . . ?
N2 P3 C15 95.30(9) . . ?
N2 P3 C22 114.39(9) . . ?
C15 P3 C22 112.63(9) . . ?
N2 P3 C16 114.15(9) . . ?
C15 P3 C16 113.22(9) . . ?
C22 P3 C16 107.07(9) . . ?
N2 P3 Rh1 51.63(6) . . ?
C15 P3 Rh1 43.68(6) . . ?
C22 P3 Rh1 125.19(7) . . ?
C16 P3 Rh1 127.36(7) . . ?
N1 P2 C35 103.91(9) . . ?
N1 P2 C41 113.43(9) . . ?
C35 P2 C41 104.46(9) . . ?
N1 P2 Rh1 116.42(7) . . ?
C35 P2 Rh1 113.10(7) . . ?
C41 P2 Rh1 105.08(7) . . ?
O1 P1 C1 102.12(8) . . ?
O1 P1 C7 102.43(8) . . ?
C1 P1 C7 106.62(9) . . ?
O1 P1 Rh1 104.75(5) . . ?
C1 P1 Rh1 125.88(7) . . ?
C7 P1 Rh1 112.09(7) . . ?
C13 O1 P1 112.67(12) . . ?
C28 N2 P3 123.74(14) . . ?
C28 N2 Rh1 141.85(13) . . ?
P3 N2 Rh1 93.89(7) . . ?
C47 N1 P2 130.43(15) . . ?
C13 C15 P3 136.30(16) . . ?
C13 C15 Rh1 122.73(15) . . ?
P3 C15 Rh1 99.01(9) . . ?
C30 C29 C28 121.27(19) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C45 C46 C41 120.4(2) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C15 C13 O1 117.27(17) . . ?
C15 C13 C14 131.07(19) . . ?
O1 C13 C14 111.65(17) . . ?
C27 C22 C23 119.52(19) . . ?
C27 C22 P3 119.53(15) . . ?
C23 C22 P3 120.81(16) . . ?
C46 C41 C42 118.91(19) . . ?
C46 C41 P2 119.15(15) . . ?
C42 C41 P2 121.43(15) . . ?
C32 C33 C28 120.81(19) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C48 C47 C52 117.19(19) . . ?
C48 C47 N1 123.34(19) . . ?
C52 C47 N1 119.35(18) . . ?
C36 C35 C40 119.10(18) . . ?
C36 C35 P2 120.21(15) . . ?
C40 C35 P2 120.62(15) . . ?
C33 C28 C29 117.03(18) . . ?
C33 C28 N2 119.58(18) . . ?
C29 C28 N2 123.39(18) . . ?
C35 C36 C37 120.17(19) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C31 C30 C29 121.7(2) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C21 C16 C17 118.8(2) . . ?
C21 C16 P3 123.82(16) . . ?
C17 C16 P3 117.17(16) . . ?
C26 C27 C22 120.1(2) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
C33 C32 C31 122.3(2) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C3 C2 C1 109.75(18) . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C8 C7 C12 109.53(17) . . ?
C8 C7 P1 112.96(14) . . ?
C12 C7 P1 113.47(15) . . ?
C8 C7 H7 106.8 . . ?
C12 C7 H7 106.8 . . ?
P1 C7 H7 106.8 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C39 C40 C35 120.34(19) . . ?
C39 C40 H40 119.8 . . ?
C35 C40 H40 119.8 . . ?
C43 C42 C41 120.3(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C2 C1 C6 111.93(16) . . ?
C2 C1 P1 114.75(14) . . ?
C6 C1 P1 112.16(14) . . ?
C2 C1 H1 105.7 . . ?
C6 C1 H1 105.7 . . ?
P1 C1 H1 105.7 . . ?
C40 C39 C38 120.24(19) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C5 C6 C1 110.05(18) . . ?
C5 C6 H6A 109.7 . . ?
C1 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C1 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C30 C31 C32 116.92(19) . . ?
C30 C31 C34 121.4(2) . . ?
C32 C31 C34 121.6(2) . . ?
C49 C48 C47 120.6(2) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C50 C49 C48 122.0(2) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C49 C50 C51 117.5(2) . . ?
C49 C50 C53 120.9(2) . . ?
C51 C50 C53 121.7(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C52 C51 C50 121.1(2) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C20 C21 C16 120.1(2) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C4 C5 C6 110.54(18) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C51 C52 C47 121.5(2) . . ?
C51 C52 H52 119.3 . . ?
C47 C52 H52 119.3 . . ?
C44 C43 C42 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C11 C12 C7 110.41(19) . . ?
C11 C12 H12A 109.6 . . ?
C7 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C7 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C5 C4 C3 111.70(18) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C44 C45 C46 120.8(2) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C9 C8 C7 110.57(19) . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C43 C44 C45 119.2(2) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C4 C3 C2 111.88(19) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C37 C38 C39 119.59(19) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C18 C19 C20 119.4(2) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C10 C9 C8 111.3(2) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C11 C12 111.9(2) . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C11 C10 C9 110.9(2) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
C1 P1 O1 C13 149.90(14) . . . . ?
C7 P1 O1 C13 -99.80(14) . . . . ?
Rh1 P1 O1 C13 17.34(14) . . . . ?
C15 P3 N2 C28 172.15(16) . . . . ?
C22 P3 N2 C28 -70.06(18) . . . . ?
C16 P3 N2 C28 53.76(18) . . . . ?
Rh1 P3 N2 C28 173.31(19) . . . . ?
C15 P3 N2 Rh1 -1.16(8) . . . . ?
C22 P3 N2 Rh1 116.63(8) . . . . ?
C16 P3 N2 Rh1 -119.55(8) . . . . ?
C35 P2 N1 C47 -162.38(18) . . . . ?
C41 P2 N1 C47 -49.6(2) . . . . ?
Rh1 P2 N1 C47 72.6(2) . . . . ?
N2 P3 C15 C13 -162.1(2) . . . . ?
C22 P3 C15 C13 78.7(2) . . . . ?
C16 P3 C15 C13 -42.9(3) . . . . ?
Rh1 P3 C15 C13 -163.4(3) . . . . ?
N2 P3 C15 Rh1 1.32(10) . . . . ?
C22 P3 C15 Rh1 -117.88(9) . . . . ?
C16 P3 C15 Rh1 120.46(9) . . . . ?
P3 C15 C13 O1 169.25(16) . . . . ?
Rh1 C15 C13 O1 8.9(3) . . . . ?
P3 C15 C13 C14 -12.1(4) . . . . ?
Rh1 C15 C13 C14 -172.5(2) . . . . ?
P1 O1 C13 C15 -17.7(2) . . . . ?
P1 O1 C13 C14 163.36(16) . . . . ?
N2 P3 C22 C27 0.7(2) . . . . ?
C15 P3 C22 C27 108.09(17) . . . . ?
C16 P3 C22 C27 -126.83(17) . . . . ?
Rh1 P3 C22 C27 59.76(18) . . . . ?
N2 P3 C22 C23 -175.11(15) . . . . ?
C15 P3 C22 C23 -67.73(19) . . . . ?
C16 P3 C22 C23 57.36(19) . . . . ?
Rh1 P3 C22 C23 -116.05(16) . . . . ?
C45 C46 C41 C42 -1.8(3) . . . . ?
C45 C46 C41 P2 -173.77(17) . . . . ?
N1 P2 C41 C46 81.42(18) . . . . ?
C35 P2 C41 C46 -166.10(16) . . . . ?
Rh1 P2 C41 C46 -46.82(17) . . . . ?
N1 P2 C41 C42 -90.33(18) . . . . ?
C35 P2 C41 C42 22.14(19) . . . . ?
Rh1 P2 C41 C42 141.43(16) . . . . ?
P2 N1 C47 C48 56.0(3) . . . . ?
P2 N1 C47 C52 -128.0(2) . . . . ?
N1 P2 C35 C36 -3.50(19) . . . . ?
C41 P2 C35 C36 -122.64(17) . . . . ?
Rh1 P2 C35 C36 123.66(15) . . . . ?
N1 P2 C35 C40 173.40(16) . . . . ?
C41 P2 C35 C40 54.27(18) . . . . ?
Rh1 P2 C35 C40 -59.44(17) . . . . ?
C32 C33 C28 C29 -0.8(3) . . . . ?
C32 C33 C28 N2 179.96(19) . . . . ?
C30 C29 C28 C33 1.9(3) . . . . ?
C30 C29 C28 N2 -178.87(19) . . . . ?
P3 N2 C28 C33 -173.94(15) . . . . ?
Rh1 N2 C28 C33 -4.8(3) . . . . ?
P3 N2 C28 C29 6.8(3) . . . . ?
Rh1 N2 C28 C29 175.99(16) . . . . ?
C40 C35 C36 C37 1.0(3) . . . . ?
P2 C35 C36 C37 177.95(16) . . . . ?
C28 C29 C30 C31 -1.4(3) . . . . ?
N2 P3 C16 C21 -114.72(19) . . . . ?
C15 P3 C16 C21 137.67(18) . . . . ?
C22 P3 C16 C21 12.9(2) . . . . ?
Rh1 P3 C16 C21 -173.82(15) . . . . ?
N2 P3 C16 C17 60.3(2) . . . . ?
C15 P3 C16 C17 -47.3(2) . . . . ?
C22 P3 C16 C17 -172.02(18) . . . . ?
Rh1 P3 C16 C17 1.2(2) . . . . ?
C23 C22 C27 C26 -1.7(3) . . . . ?
P3 C22 C27 C26 -177.52(17) . . . . ?
C28 C33 C32 C31 -0.9(3) . . . . ?
O1 P1 C7 C8 78.14(16) . . . . ?
C1 P1 C7 C8 -174.99(15) . . . . ?
Rh1 P1 C7 C8 -33.63(16) . . . . ?
O1 P1 C7 C12 -47.29(16) . . . . ?
C1 P1 C7 C12 59.58(17) . . . . ?
Rh1 P1 C7 C12 -159.05(13) . . . . ?
C22 C27 C26 C25 1.2(3) . . . . ?
C36 C35 C40 C39 -0.3(3) . . . . ?
P2 C35 C40 C39 -177.21(15) . . . . ?
C46 C41 C42 C43 1.8(3) . . . . ?
P2 C41 C42 C43 173.60(17) . . . . ?
C3 C2 C1 C6 55.6(2) . . . . ?
C3 C2 C1 P1 -175.06(15) . . . . ?
O1 P1 C1 C2 14.70(16) . . . . ?
C7 P1 C1 C2 -92.39(16) . . . . ?
Rh1 P1 C1 C2 133.18(13) . . . . ?
O1 P1 C1 C6 143.89(14) . . . . ?
C7 P1 C1 C6 36.80(16) . . . . ?
Rh1 P1 C1 C6 -97.64(14) . . . . ?
C35 C40 C39 C38 -0.1(3) . . . . ?
C2 C1 C6 C5 -57.2(2) . . . . ?
P1 C1 C6 C5 172.11(14) . . . . ?
C27 C22 C23 C24 0.9(3) . . . . ?
P3 C22 C23 C24 176.75(16) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C29 C30 C31 C34 -178.0(2) . . . . ?
C33 C32 C31 C30 1.5(3) . . . . ?
C33 C32 C31 C34 179.1(2) . . . . ?
C52 C47 C48 C49 2.6(3) . . . . ?
N1 C47 C48 C49 178.7(2) . . . . ?
C47 C48 C49 C50 -0.3(4) . . . . ?
C48 C49 C50 C51 -1.8(3) . . . . ?
C48 C49 C50 C53 177.2(2) . . . . ?
C49 C50 C51 C52 1.6(4) . . . . ?
C53 C50 C51 C52 -177.4(2) . . . . ?
C17 C16 C21 C20 -0.5(3) . . . . ?
P3 C16 C21 C20 174.48(18) . . . . ?
C1 C6 C5 C4 56.8(2) . . . . ?
C50 C51 C52 C47 0.7(4) . . . . ?
C48 C47 C52 C51 -2.8(3) . . . . ?
N1 C47 C52 C51 -179.0(2) . . . . ?
C41 C42 C43 C44 -0.5(3) . . . . ?
C8 C7 C12 C11 57.8(2) . . . . ?
P1 C7 C12 C11 -175.00(16) . . . . ?
C27 C26 C25 C24 0.1(4) . . . . ?
C6 C5 C4 C3 -56.6(3) . . . . ?
C41 C46 C45 C44 0.4(3) . . . . ?
C35 C36 C37 C38 -1.4(3) . . . . ?
C12 C7 C8 C9 -58.4(2) . . . . ?
P1 C7 C8 C9 174.03(15) . . . . ?
C42 C43 C44 C45 -0.9(4) . . . . ?
C46 C45 C44 C43 1.0(4) . . . . ?
C5 C4 C3 C2 55.9(3) . . . . ?
C1 C2 C3 C4 -54.5(2) . . . . ?
C36 C37 C38 C39 1.0(3) . . . . ?
C40 C39 C38 C37 -0.3(3) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C26 C25 C24 C23 -0.8(4) . . . . ?
C7 C8 C9 C10 57.5(3) . . . . ?
C7 C12 C11 C10 -56.5(3) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C16 C21 C20 C19 1.2(4) . . . . ?
C21 C16 C17 C18 -0.8(4) . . . . ?
P3 C16 C17 C18 -176.1(2) . . . . ?
C20 C19 C18 C17 -0.6(4) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C12 C11 C10 C9 54.7(3) . . . . ?
C8 C9 C10 C11 -55.0(3) . . . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.065




####################################################################### 
# 
# 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_SL-227
_database_code_depnum_ccdc_archive 'CCDC 2220830'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2022-11-19 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_SL-227              
;
PROBLEM: Check Calcd Positive Resid. Density on       Rh1       1.64 eA-3
RESPONSE: The high residual density is next to the heavy atom, Rh. 
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H64 Br2 N2 O P3 Rh'
_chemical_formula_weight         1172.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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                   10.7834(2)
_cell_length_b                   14.9584(3)
_cell_length_c                   19.8288(3)
_cell_angle_alpha                96.372(2)
_cell_angle_beta                 103.5600(10)
_cell_angle_gamma                100.505(2)
_cell_volume                     3017.36(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    53764
_cell_measurement_theta_max      76.0450
_cell_measurement_theta_min      2.4270

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.874
_shelx_estimated_absorpt_T_min   0.491
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81811
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.322
_diffrn_reflns_theta_max         76.832
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12212
_reflns_number_gt                10009
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2019 (Sheldrick, 2019)'
_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)+(0.1531P)²+3.2718P] 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         12212
_refine_ls_number_parameters     668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2356
_refine_ls_wR_factor_gt          0.2247
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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 0.35266(4) 0.75758(3) 0.72415(2) 0.04643(15) Uani 1 1 d . . . . .
Br1 Br 0.12775(5) 0.76429(4) 0.64189(3) 0.05029(17) Uani 1 1 d . . . . .
Br2 Br 0.25074(6) 0.79162(5) 0.82621(3) 0.05791(19) Uani 1 1 d . . . . .
P1 P 0.31698(15) 0.60587(11) 0.72765(8) 0.0540(4) Uani 1 1 d . . . . .
P2 P 0.58301(13) 0.87060(11) 0.82214(8) 0.0528(3) Uani 1 1 d . . . . .
P3 P 0.44073(13) 0.74404(11) 0.62850(8) 0.0509(3) Uani 1 1 d . . . . .
O1 O 0.4642(5) 0.5935(3) 0.7688(3) 0.0822(17) Uani 1 1 d . . . . .
N1 N 0.4690(4) 0.9017(3) 0.7668(2) 0.0489(10) Uani 1 1 d . . . . .
N2 N 0.3181(4) 0.6900(4) 0.5568(2) 0.0526(11) Uani 1 1 d . . . . .
H2 H 0.257707 0.646323 0.563620 0.063 Uiso 1 1 calc R U . . .
C1 C 0.2801(5) 0.5191(4) 0.6490(3) 0.0518(12) Uani 1 1 d . . . . .
H1 H 0.325741 0.548990 0.616221 0.062 Uiso 1 1 calc R U . . .
C2 C 0.3320(6) 0.4311(5) 0.6590(4) 0.0682(18) Uani 1 1 d . . . . .
H2A H 0.426427 0.447871 0.683132 0.082 Uiso 1 1 calc R U . . .
H2B H 0.286309 0.396117 0.688885 0.082 Uiso 1 1 calc R U . . .
C3 C 0.3108(6) 0.3711(5) 0.5881(4) 0.0679(17) Uani 1 1 d . . . . .
H3A H 0.365936 0.403243 0.560877 0.081 Uiso 1 1 calc R U . . .
H3B H 0.338581 0.312725 0.595909 0.081 Uiso 1 1 calc R U . . .
C4 C 0.1713(6) 0.3498(4) 0.5464(3) 0.0593(14) Uani 1 1 d . . . . .
H4A H 0.118050 0.309147 0.569992 0.071 Uiso 1 1 calc R U . . .
H4B H 0.163957 0.316079 0.499277 0.071 Uiso 1 1 calc R U . . .
C5 C 0.1171(6) 0.4359(4) 0.5381(3) 0.0560(13) Uani 1 1 d . . . . .
H5A H 0.023051 0.418152 0.513260 0.067 Uiso 1 1 calc R U . . .
H5B H 0.162620 0.473056 0.509202 0.067 Uiso 1 1 calc R U . . .
C6 C 0.1348(5) 0.4941(4) 0.6099(3) 0.0507(12) Uani 1 1 d . . . . .
H6A H 0.101880 0.550987 0.603240 0.061 Uiso 1 1 calc R U . . .
H6B H 0.084333 0.458919 0.637716 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2233(10) 0.5644(6) 0.7871(4) 0.084(2) Uani 1 1 d . . . . .
H7 H 0.261185 0.611055 0.830790 0.101 Uiso 1 1 calc R U . . .
C8 C 0.2483(13) 0.4739(6) 0.8120(5) 0.102(3) Uani 1 1 d . . . . .
H8BC H 0.340872 0.479905 0.837327 0.122 Uiso 0.436(11) 1 calc R U P A 2
H8BD H 0.222765 0.422174 0.772298 0.122 Uiso 0.436(11) 1 calc R U P A 2
H8AA H 0.192624 0.421018 0.776868 0.122 Uiso 0.564(11) 1 calc R U P A 1
H8AB H 0.340714 0.471097 0.816157 0.122 Uiso 0.564(11) 1 calc R U P A 1
C9A C 0.220(2) 0.4681(12) 0.8775(9) 0.081(4) Uani 0.564(11) 1 d . . P A 1
H9AA H 0.279225 0.518815 0.913555 0.098 Uiso 0.564(11) 1 calc R U P A 1
H9AB H 0.233977 0.408865 0.892429 0.098 Uiso 0.564(11) 1 calc R U P A 1
C10A C 0.083(2) 0.4747(13) 0.8706(11) 0.083(4) Uani 0.564(11) 1 d . . P A 1
H10A H 0.065358 0.475393 0.917347 0.099 Uiso 0.564(11) 1 calc R U P A 1
H10B H 0.025527 0.419157 0.839291 0.099 Uiso 0.564(11) 1 calc R U P A 1
C11A C 0.0486(17) 0.5621(13) 0.8406(11) 0.081(4) Uani 0.564(11) 1 d . . P A 1
H11A H 0.097713 0.617811 0.874833 0.097 Uiso 0.564(11) 1 calc R U P A 1
H11B H -0.045754 0.559757 0.834638 0.097 Uiso 0.564(11) 1 calc R U P A 1
C9B C 0.136(3) 0.4594(19) 0.8733(13) 0.081(4) Uani 0.436(11) 1 d . . P A 2
H9BA H 0.131239 0.396753 0.885751 0.098 Uiso 0.436(11) 1 calc R U P A 2
H9BB H 0.178300 0.503717 0.917198 0.098 Uiso 0.436(11) 1 calc R U P A 2
C10B C -0.002(3) 0.4722(15) 0.8466(13) 0.083(4) Uani 0.436(11) 1 d . . P A 2
H10C H -0.052144 0.417172 0.812084 0.099 Uiso 0.436(11) 1 calc R U P A 2
H10D H -0.041927 0.475108 0.886534 0.099 Uiso 0.436(11) 1 calc R U P A 2
C11B C -0.014(2) 0.5553(18) 0.8130(15) 0.081(4) Uani 0.436(11) 1 d . . P A 2
H11C H 0.003643 0.610013 0.849663 0.097 Uiso 0.436(11) 1 calc R U P A 2
H11D H -0.104534 0.547443 0.783447 0.097 Uiso 0.436(11) 1 calc R U P A 2
C12 C 0.0817(9) 0.5700(5) 0.7678(5) 0.079(2) Uani 1 1 d . . . . .
H12A H 0.028232 0.518476 0.730711 0.095 Uiso 0.564(11) 1 calc R U P A 1
H12B H 0.070089 0.629305 0.752232 0.095 Uiso 0.564(11) 1 calc R U P A 1
H12C H 0.041130 0.525810 0.723654 0.095 Uiso 0.436(11) 1 calc R U P A 2
H12D H 0.080786 0.632059 0.754971 0.095 Uiso 0.436(11) 1 calc R U P A 2
C13 C 0.5217(5) 0.7535(5) 0.7933(3) 0.0566(15) Uani 1 1 d . . . . .
C14 C 0.5486(7) 0.6723(5) 0.8068(4) 0.078(2) Uani 1 1 d . . . . .
C15 C 0.6709(8) 0.6573(6) 0.8558(6) 0.099(3) Uani 1 1 d . . . . .
H15C H 0.681409 0.693092 0.902659 0.119 Uiso 0.484(8) 1 calc R U P B -1
H15D H 0.746485 0.683594 0.838606 0.119 Uiso 0.484(8) 1 calc R U P B -1
H15A H 0.733710 0.645821 0.828359 0.119 Uiso 0.516(8) 1 calc R U P B -2
H15B H 0.711929 0.713945 0.890587 0.119 Uiso 0.516(8) 1 calc R U P B -2
C22 C 0.6039(6) 0.8994(5) 0.9167(4) 0.0666(18) Uani 1 1 d . . . . .
C23 C 0.6806(8) 0.9830(7) 0.9533(4) 0.086(2) Uani 1 1 d . . . . .
H23 H 0.725200 1.024434 0.929402 0.103 Uiso 1 1 calc R U . . .
C24 C 0.6929(9) 1.0064(7) 1.0239(5) 0.093(3) Uani 1 1 d . . . . .
H24 H 0.741350 1.065537 1.047907 0.112 Uiso 1 1 calc R U . . .
C25 C 0.6357(8) 0.9450(8) 1.0600(4) 0.091(3) Uani 1 1 d . . . . .
H25 H 0.648952 0.959664 1.109403 0.109 Uiso 1 1 calc R U . . .
C26 C 0.5601(8) 0.8633(7) 1.0243(4) 0.082(2) Uani 1 1 d . . . . .
H26 H 0.517621 0.821177 1.048518 0.098 Uiso 1 1 calc R U . . .
C27 C 0.5441(7) 0.8405(6) 0.9526(4) 0.073(2) Uani 1 1 d . . . . .
H27 H 0.490642 0.782941 0.928228 0.088 Uiso 1 1 calc R U . . .
C28 C 0.7449(6) 0.9097(5) 0.8097(4) 0.0665(18) Uani 1 1 d . . . . .
C29 C 0.7618(7) 0.9563(5) 0.7557(4) 0.072(2) Uani 1 1 d . . . . .
H29 H 0.691289 0.976793 0.727756 0.086 Uiso 1 1 calc R U . . .
C30 C 0.8848(8) 0.9731(7) 0.7426(5) 0.093(3) Uani 1 1 d . . . . .
H30 H 0.899910 1.006914 0.706424 0.112 Uiso 1 1 calc R U . . .
C31B C 0.9862(9) 0.9396(9) 0.7832(7) 0.118(4) Uani 1 1 d . . . . .
H31B H 1.067762 0.946028 0.771654 0.141 Uiso 1 1 calc R U . . .
C32 C 0.9689(8) 0.8988(9) 0.8378(6) 0.107(3) Uani 1 1 d . . . . .
H32 H 1.041147 0.880945 0.866435 0.129 Uiso 1 1 calc R U . . .
C33 C 0.8502(7) 0.8814(7) 0.8546(5) 0.090(3) Uani 1 1 d . . . . .
H33 H 0.839223 0.852360 0.893738 0.108 Uiso 1 1 calc R U . . .
C34 C 0.4379(6) 0.9884(4) 0.7714(3) 0.0542(13) Uani 1 1 d . . . . .
C35 C 0.5315(7) 1.0697(5) 0.8037(4) 0.0686(17) Uani 1 1 d . . . . .
H35 H 0.619431 1.067207 0.824251 0.082 Uiso 1 1 calc R U . . .
C36 C 0.4930(8) 1.1545(5) 0.8052(4) 0.076(2) Uani 1 1 d . . . . .
H36 H 0.556701 1.208915 0.827209 0.091 Uiso 1 1 calc R U . . .
C37 C 0.3686(9) 1.1621(5) 0.7766(4) 0.075(2) Uani 1 1 d . . . . .
C38 C 0.2775(8) 1.0820(5) 0.7430(4) 0.0663(16) Uani 1 1 d . . . . .
H38 H 0.190322 1.085513 0.721559 0.080 Uiso 1 1 calc R U . . .
C39 C 0.3122(6) 0.9970(4) 0.7402(3) 0.0541(13) Uani 1 1 d . . . . .
H39 H 0.248207 0.943406 0.716464 0.065 Uiso 1 1 calc R U . . .
C40 C 0.3287(12) 1.2545(6) 0.7810(7) 0.114(4) Uani 1 1 d . . . . .
H40A H 0.311533 1.269890 0.826842 0.171 Uiso 1 1 calc R U . . .
H40B H 0.249472 1.250882 0.743609 0.171 Uiso 1 1 calc R U . . .
H40C H 0.399323 1.302207 0.775490 0.171 Uiso 1 1 calc R U . . .
C41 C 0.5700(6) 0.6797(5) 0.6315(3) 0.0614(16) Uani 1 1 d . . . . .
C42 C 0.5514(6) 0.5952(5) 0.5890(3) 0.0585(14) Uani 1 1 d . . . . .
H42 H 0.469038 0.570026 0.556366 0.070 Uiso 1 1 calc R U . . .
C43 C 0.6503(6) 0.5474(5) 0.5932(3) 0.0625(16) Uani 1 1 d . . . . .
H43 H 0.634172 0.488695 0.565066 0.075 Uiso 1 1 calc R U . . .
C44 C 0.7731(6) 0.5843(5) 0.6384(4) 0.0642(16) Uani 1 1 d . . . . .
H44 H 0.841693 0.551894 0.640695 0.077 Uiso 1 1 calc R U . . .
C45 C 0.7942(6) 0.6703(5) 0.6804(4) 0.0650(17) Uani 1 1 d . . . . .
H45 H 0.878032 0.696856 0.711035 0.078 Uiso 1 1 calc R U . . .
C46 C 0.6938(5) 0.7165(5) 0.6776(4) 0.0638(17) Uani 1 1 d . . . . .
H46 H 0.708695 0.773954 0.707211 0.077 Uiso 1 1 calc R U . . .
C47 C 0.5089(6) 0.8533(5) 0.6066(3) 0.0597(15) Uani 1 1 d . . . . .
C48 C 0.6245(6) 0.8724(6) 0.5840(3) 0.0687(18) Uani 1 1 d . . . . .
H48 H 0.670368 0.824739 0.578374 0.082 Uiso 1 1 calc R U . . .
C49 C 0.6714(7) 0.9561(6) 0.5702(4) 0.078(2) Uani 1 1 d . . . . .
H49 H 0.749575 0.966592 0.555204 0.094 Uiso 1 1 calc R U . . .
C50 C 0.6077(8) 1.0264(6) 0.5776(4) 0.079(2) Uani 1 1 d . . . . .
H50 H 0.642762 1.085644 0.568753 0.095 Uiso 1 1 calc R U . . .
C51 C 0.4908(8) 1.0109(5) 0.5981(3) 0.0680(17) Uani 1 1 d . . . . .
H51 H 0.445852 1.059313 0.602956 0.082 Uiso 1 1 calc R U . . .
C52 C 0.4418(6) 0.9244(5) 0.6112(3) 0.0575(14) Uani 1 1 d . . . . .
H52 H 0.360975 0.913041 0.623494 0.069 Uiso 1 1 calc R U . . .
C53 C 0.3039(6) 0.7087(4) 0.4872(3) 0.0555(14) Uani 1 1 d . . . . .
C54 C 0.4022(6) 0.7120(5) 0.4522(3) 0.0595(15) Uani 1 1 d . . . . .
H54 H 0.485626 0.702678 0.475022 0.071 Uiso 1 1 calc R U . . .
C55 C 0.3764(7) 0.7289(6) 0.3835(4) 0.077(2) Uani 1 1 d . . . . .
H55 H 0.444179 0.731011 0.360175 0.092 Uiso 1 1 calc R U . . .
C56 C 0.2560(8) 0.7430(7) 0.3469(4) 0.086(3) Uani 1 1 d . . . . .
C57 C 0.1601(7) 0.7395(6) 0.3836(4) 0.079(2) Uani 1 1 d . . . . .
H57 H 0.077094 0.749886 0.361165 0.095 Uiso 1 1 calc R U . . .
C58 C 0.1822(6) 0.7214(5) 0.4514(3) 0.0657(17) Uani 1 1 d . . . . .
H58 H 0.113534 0.717380 0.474172 0.079 Uiso 1 1 calc R U . . .
C59B C 0.2320(10) 0.7673(10) 0.2749(4) 0.119(4) Uani 1 1 d . . . . .
H59A H 0.282449 0.829442 0.276601 0.179 Uiso 1 1 calc R U . . .
H59B H 0.138707 0.765528 0.256583 0.179 Uiso 1 1 calc R U . . .
H59C H 0.258883 0.723070 0.244025 0.179 Uiso 1 1 calc R U . . .
C17A C 0.6462(9) 0.5849(6) 0.8906(5) 0.059(3) Uani 0.516(8) 1 d G . P B -2
C16A C 0.6058(11) 0.6076(6) 0.9507(5) 0.079(4) Uani 0.516(8) 1 d G . P B -2
H16A H 0.600937 0.669366 0.964994 0.095 Uiso 0.516(8) 1 calc R U P B -2
C18A C 0.5726(12) 0.5399(9) 0.9900(5) 0.092(5) Uani 0.516(8) 1 d G . P B -2
H18A H 0.544971 0.555437 1.031055 0.110 Uiso 0.516(8) 1 calc R U P B -2
C19A C 0.5797(12) 0.4496(7) 0.9691(6) 0.098(6) Uani 0.516(8) 1 d G . P B -2
H19A H 0.556985 0.403344 0.995948 0.117 Uiso 0.516(8) 1 calc R U P B -2
C20A C 0.6201(13) 0.4269(6) 0.9090(6) 0.099(6) Uani 0.516(8) 1 d G . P B -2
H20A H 0.624965 0.365179 0.894778 0.119 Uiso 0.516(8) 1 calc R U P B -2
C21A C 0.6533(11) 0.4946(8) 0.8698(5) 0.076(4) Uani 0.516(8) 1 d G . P B -2
H21A H 0.680930 0.479106 0.828716 0.091 Uiso 0.516(8) 1 calc R U P B -2
C16B C 0.6783(14) 0.5538(13) 0.8659(9) 0.063(4) Uani 0.484(8) 1 d . . P B -1
C17B C 0.7099(15) 0.5180(10) 0.9257(7) 0.065(4) Uani 0.484(8) 1 d . . P B -1
H17B H 0.706797 0.551196 0.968809 0.078 Uiso 0.484(8) 1 calc R U P B -1
C18B C 0.7467(15) 0.4340(10) 0.9256(8) 0.069(4) Uani 0.484(8) 1 d . . P B -1
H18B H 0.771814 0.409893 0.967928 0.082 Uiso 0.484(8) 1 calc R U P B -1
C19B C 0.7455(14) 0.3875(10) 0.8624(7) 0.064(3) Uani 0.484(8) 1 d . . P B -1
H19B H 0.768723 0.329159 0.860578 0.077 Uiso 0.484(8) 1 calc R U P B -1
C20B C 0.7120(13) 0.4220(11) 0.8018(7) 0.065(4) Uani 0.484(8) 1 d . . P B -1
H20B H 0.710864 0.387059 0.758536 0.078 Uiso 0.484(8) 1 calc R U P B -1
C21B C 0.6801(12) 0.5061(10) 0.8023(7) 0.059(3) Uani 0.484(8) 1 d . . P B -1
H21B H 0.659626 0.531229 0.760135 0.071 Uiso 0.484(8) 1 calc R U P B -1


_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 C13 2.024(5) . ?
Rh1 P1 2.2432(16) . ?
Rh1 N1 2.248(5) . ?
Rh1 P3 2.3173(14) . ?
Rh1 Br2 2.5653(7) . ?
Rh1 Br1 2.6120(6) . ?
Rh1 P2 2.8775(14) . ?
P1 O1 1.659(5) . ?
P1 C7 1.813(9) . ?
P1 C1 1.829(6) . ?
P2 N1 1.619(5) . ?
P2 C13 1.735(7) . ?
P2 C28 1.820(7) . ?
P2 C22 1.827(7) . ?
P3 N2 1.702(5) . ?
P3 C47 1.808(7) . ?
P3 C41 1.826(7) . ?
O1 C14 1.370(9) . ?
N1 C34 1.396(8) . ?
N2 C53 1.417(8) . ?
N2 H2 0.8800 . ?
C1 C6 1.532(7) . ?
C1 C2 1.536(8) . ?
C1 H1 1.0000 . ?
C2 C3 1.527(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.494(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.518(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.535(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.504(13) . ?
C7 C8 1.539(11) . ?
C7 H7 1.0000 . ?
C8 C9A 1.410(18) . ?
C8 C9B 1.91(3) . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C9A C10A 1.47(3) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.56(2) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12 1.58(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C9B C10B 1.51(4) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.49(3) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12 1.52(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C13 C14 1.339(10) . ?
C14 C15 1.514(8) . ?
C15 C17A 1.365(13) . ?
C15 C16B 1.60(2) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C22 C27 1.359(12) . ?
C22 C23 1.384(11) . ?
C23 C24 1.375(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.356(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.371(12) . ?
C28 C33 1.431(11) . ?
C29 C30 1.394(10) . ?
C29 H29 0.9500 . ?
C30 C31B 1.404(17) . ?
C30 H30 0.9500 . ?
C31B C32 1.335(17) . ?
C31B H31B 0.9500 . ?
C32 C33 1.384(13) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.387(9) . ?
C34 C35 1.409(9) . ?
C35 C36 1.403(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.359(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(11) . ?
C37 C40 1.519(11) . ?
C38 C39 1.389(9) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.393(8) . ?
C41 C46 1.403(8) . ?
C42 C43 1.381(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.403(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.397(9) . ?
C47 C48 1.414(8) . ?
C48 C49 1.345(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.369(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.401(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.383(10) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.394(8) . ?
C53 C58 1.395(9) . ?
C54 C55 1.385(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.396(13) . ?
C55 H55 0.9500 . ?
C56 C57 1.395(11) . ?
C56 C59B 1.489(12) . ?
C57 C58 1.375(10) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59B H59A 0.9800 . ?
C59B H59B 0.9800 . ?
C59B H59C 0.9800 . ?
C17A C16A 1.3900 . ?
C17A C21A 1.3900 . ?
C16A C18A 1.3900 . ?
C16A H16A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C16B C17B 1.35(2) . ?
C16B C21B 1.38(2) . ?
C17B C18B 1.38(2) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.36(2) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.36(2) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.36(2) . ?
C20B H20B 0.9500 . ?
C21B H21B 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
C13 Rh1 P1 80.8(2) . . ?
C13 Rh1 N1 70.4(2) . . ?
P1 Rh1 N1 150.66(13) . . ?
C13 Rh1 P3 93.12(17) . . ?
P1 Rh1 P3 93.54(6) . . ?
N1 Rh1 P3 93.69(12) . . ?
C13 Rh1 Br2 90.19(16) . . ?
P1 Rh1 Br2 93.04(5) . . ?
N1 Rh1 Br2 81.64(11) . . ?
P3 Rh1 Br2 173.03(5) . . ?
C13 Rh1 Br1 176.23(17) . . ?
P1 Rh1 Br1 99.07(4) . . ?
N1 Rh1 Br1 109.24(12) . . ?
P3 Rh1 Br1 90.65(4) . . ?
Br2 Rh1 Br1 86.05(2) . . ?
C13 Rh1 P2 36.5(2) . . ?
P1 Rh1 P2 116.69(5) . . ?
N1 Rh1 P2 34.10(12) . . ?
P3 Rh1 P2 96.87(5) . . ?
Br2 Rh1 P2 82.18(3) . . ?
Br1 Rh1 P2 142.75(4) . . ?
O1 P1 C7 100.5(4) . . ?
O1 P1 C1 100.6(3) . . ?
C7 P1 C1 109.6(4) . . ?
O1 P1 Rh1 101.9(2) . . ?
C7 P1 Rh1 116.9(3) . . ?
C1 P1 Rh1 122.7(2) . . ?
N1 P2 C13 94.7(3) . . ?
N1 P2 C28 113.2(3) . . ?
C13 P2 C28 112.8(3) . . ?
N1 P2 C22 120.5(3) . . ?
C13 P2 C22 111.1(3) . . ?
C28 P2 C22 104.7(3) . . ?
N1 P2 Rh1 51.11(17) . . ?
C13 P2 Rh1 43.89(18) . . ?
C28 P2 Rh1 129.2(2) . . ?
C22 P2 Rh1 125.1(3) . . ?
N2 P3 C47 106.0(3) . . ?
N2 P3 C41 105.7(3) . . ?
C47 P3 C41 103.8(3) . . ?
N2 P3 Rh1 108.02(17) . . ?
C47 P3 Rh1 113.80(19) . . ?
C41 P3 Rh1 118.6(2) . . ?
C14 O1 P1 115.6(4) . . ?
C34 N1 P2 126.1(4) . . ?
C34 N1 Rh1 134.1(4) . . ?
P2 N1 Rh1 94.8(2) . . ?
C53 N2 P3 126.2(4) . . ?
C53 N2 H2 116.9 . . ?
P3 N2 H2 116.9 . . ?
C6 C1 C2 110.1(5) . . ?
C6 C1 P1 113.1(4) . . ?
C2 C1 P1 116.1(4) . . ?
C6 C1 H1 105.5 . . ?
C2 C1 H1 105.5 . . ?
P1 C1 H1 105.5 . . ?
C3 C2 C1 110.5(6) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 112.2(5) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 112.4(5) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 111.1(5) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C1 C6 C5 109.3(5) . . ?
C1 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C1 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C12 C7 C8 114.4(9) . . ?
C12 C7 P1 115.5(5) . . ?
C8 C7 P1 115.1(7) . . ?
C12 C7 H7 103.1 . . ?
C8 C7 H7 103.1 . . ?
P1 C7 H7 103.1 . . ?
C9A C8 C7 110.5(10) . . ?
C7 C8 C9B 100.6(10) . . ?
C7 C8 H8BC 111.6 . . ?
C9B C8 H8BC 111.6 . . ?
C7 C8 H8BD 111.6 . . ?
C9B C8 H8BD 111.6 . . ?
H8BC C8 H8BD 109.4 . . ?
C9A C8 H8AA 109.5 . . ?
C7 C8 H8AA 109.5 . . ?
C9A C8 H8AB 109.5 . . ?
C7 C8 H8AB 109.5 . . ?
H8AA C8 H8AB 108.1 . . ?
C8 C9A C10A 108.7(15) . . ?
C8 C9A H9AA 110.0 . . ?
C10A C9A H9AA 110.0 . . ?
C8 C9A H9AB 110.0 . . ?
C10A C9A H9AB 110.0 . . ?
H9AA C9A H9AB 108.3 . . ?
C9A C10A C11A 113.8(14) . . ?
C9A C10A H10A 108.8 . . ?
C11A C10A H10A 108.8 . . ?
C9A C10A H10B 108.8 . . ?
C11A C10A H10B 108.8 . . ?
H10A C10A H10B 107.7 . . ?
C10A C11A C12 112.4(13) . . ?
C10A C11A H11A 109.1 . . ?
C12 C11A H11A 109.1 . . ?
C10A C11A H11B 109.1 . . ?
C12 C11A H11B 109.1 . . ?
H11A C11A H11B 107.8 . . ?
C10B C9B C8 117.4(17) . . ?
C10B C9B H9BA 107.9 . . ?
C8 C9B H9BA 107.9 . . ?
C10B C9B H9BB 107.9 . . ?
C8 C9B H9BB 107.9 . . ?
H9BA C9B H9BB 107.2 . . ?
C11B C10B C9B 116(2) . . ?
C11B C10B H10C 108.4 . . ?
C9B C10B H10C 108.4 . . ?
C11B C10B H10D 108.4 . . ?
C9B C10B H10D 108.4 . . ?
H10C C10B H10D 107.4 . . ?
C10B C11B C12 109.9(17) . . ?
C10B C11B H11C 109.7 . . ?
C12 C11B H11C 109.7 . . ?
C10B C11B H11D 109.7 . . ?
C12 C11B H11D 109.7 . . ?
H11C C11B H11D 108.2 . . ?
C7 C12 C11B 127.1(11) . . ?
C7 C12 C11A 100.2(9) . . ?
C7 C12 H12A 111.7 . . ?
C11A C12 H12A 111.7 . . ?
C7 C12 H12B 111.7 . . ?
C11A C12 H12B 111.7 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 105.5 . . ?
C11B C12 H12C 105.5 . . ?
C7 C12 H12D 105.5 . . ?
C11B C12 H12D 105.5 . . ?
H12C C12 H12D 106.1 . . ?
C14 C13 P2 140.1(5) . . ?
C14 C13 Rh1 120.0(5) . . ?
P2 C13 Rh1 99.6(3) . . ?
C13 C14 O1 118.3(5) . . ?
C13 C14 C15 126.6(7) . . ?
O1 C14 C15 114.9(6) . . ?
C17A C15 C14 112.6(8) . . ?
C14 C15 C16B 117.5(8) . . ?
C14 C15 H15C 107.9 . . ?
C16B C15 H15C 107.9 . . ?
C14 C15 H15D 107.9 . . ?
C16B C15 H15D 107.9 . . ?
H15C C15 H15D 107.2 . . ?
C17A C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C17A C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C27 C22 C23 118.4(7) . . ?
C27 C22 P2 121.4(5) . . ?
C23 C22 P2 120.2(7) . . ?
C24 C23 C22 120.5(10) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.4(8) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 119.1(7) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 120.6(9) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 120.9(8) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C33 122.2(7) . . ?
C29 C28 P2 121.0(5) . . ?
C33 C28 P2 116.4(7) . . ?
C28 C29 C30 118.4(9) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
C29 C30 C31B 119.6(11) . . ?
C29 C30 H30 120.2 . . ?
C31B C30 H30 120.2 . . ?
C32 C31B C30 120.4(8) . . ?
C32 C31B H31B 119.8 . . ?
C30 C31B H31B 119.8 . . ?
C31B C32 C33 122.8(10) . . ?
C31B C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C32 C33 C28 116.1(10) . . ?
C32 C33 H33 122.0 . . ?
C28 C33 H33 122.0 . . ?
C39 C34 N1 119.8(5) . . ?
C39 C34 C35 117.6(6) . . ?
N1 C34 C35 122.5(6) . . ?
C36 C35 C34 119.1(7) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 C35 122.9(7) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C36 C37 C38 117.7(7) . . ?
C36 C37 C40 121.8(8) . . ?
C38 C37 C40 120.5(9) . . ?
C39 C38 C37 120.9(7) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C34 C39 C38 121.6(6) . . ?
C34 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 118.1(6) . . ?
C42 C41 P3 122.5(5) . . ?
C46 C41 P3 119.4(5) . . ?
C43 C42 C41 121.2(6) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 120.6(6) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C45 118.8(6) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 120.4(6) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C41 120.8(6) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C52 C47 C48 117.0(7) . . ?
C52 C47 P3 118.0(5) . . ?
C48 C47 P3 125.0(6) . . ?
C49 C48 C47 121.9(8) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C48 C49 C50 120.6(7) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C51 120.1(8) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 119.2(8) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C51 C52 C47 121.2(6) . . ?
C51 C52 H52 119.4 . . ?
C47 C52 H52 119.4 . . ?
C54 C53 C58 118.6(6) . . ?
C54 C53 N2 124.0(6) . . ?
C58 C53 N2 117.3(5) . . ?
C55 C54 C53 119.1(6) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C55 C56 123.3(6) . . ?
C54 C55 H55 118.3 . . ?
C56 C55 H55 118.3 . . ?
C57 C56 C55 116.1(7) . . ?
C57 C56 C59B 120.8(9) . . ?
C55 C56 C59B 123.0(8) . . ?
C58 C57 C56 121.8(8) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C57 C58 C53 121.0(6) . . ?
C57 C58 H58 119.5 . . ?
C53 C58 H58 119.5 . . ?
C56 C59B H59A 109.5 . . ?
C56 C59B H59B 109.5 . . ?
H59A C59B H59B 109.5 . . ?
C56 C59B H59C 109.5 . . ?
H59A C59B H59C 109.5 . . ?
H59B C59B H59C 109.5 . . ?
C15 C17A C16A 113.7(9) . . ?
C15 C17A C21A 126.2(9) . . ?
C16A C17A C21A 120.0 . . ?
C18A C16A C17A 120.0 . . ?
C18A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C18A C19A 120.0 . . ?
C16A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A C17A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C17A C21A H21A 120.0 . . ?
C17B C16B C21B 120.4(16) . . ?
C17B C16B C15 129.5(14) . . ?
C21B C16B C15 108.3(13) . . ?
C16B C17B C18B 121.5(15) . . ?
C16B C17B H17B 119.3 . . ?
C18B C17B H17B 119.3 . . ?
C19B C18B C17B 117.1(14) . . ?
C19B C18B H18B 121.4 . . ?
C17B C18B H18B 121.4 . . ?
C20B C19B C18B 122.0(14) . . ?
C20B C19B H19B 119.0 . . ?
C18B C19B H19B 119.0 . . ?
C19B C20B C21B 120.8(13) . . ?
C19B C20B H20B 119.6 . . ?
C21B C20B H20B 119.6 . . ?
C20B C21B C16B 118.2(13) . . ?
C20B C21B H21B 120.9 . . ?
C16B C21B H21B 120.9 . . ?

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 O1 C14 -101.1(7) . . . . ?
C1 P1 O1 C14 146.5(6) . . . . ?
Rh1 P1 O1 C14 19.5(7) . . . . ?
C13 P2 N1 C34 162.9(5) . . . . ?
C28 P2 N1 C34 -79.8(5) . . . . ?
C22 P2 N1 C34 45.1(6) . . . . ?
Rh1 P2 N1 C34 157.6(6) . . . . ?
C13 P2 N1 Rh1 5.3(3) . . . . ?
C28 P2 N1 Rh1 122.6(2) . . . . ?
C22 P2 N1 Rh1 -112.5(3) . . . . ?
C47 P3 N2 C53 21.3(6) . . . . ?
C41 P3 N2 C53 -88.5(6) . . . . ?
Rh1 P3 N2 C53 143.6(5) . . . . ?
O1 P1 C1 C6 163.6(5) . . . . ?
C7 P1 C1 C6 58.4(5) . . . . ?
Rh1 P1 C1 C6 -84.7(5) . . . . ?
O1 P1 C1 C2 34.9(6) . . . . ?
C7 P1 C1 C2 -70.3(6) . . . . ?
Rh1 P1 C1 C2 146.6(4) . . . . ?
C6 C1 C2 C3 57.6(7) . . . . ?
P1 C1 C2 C3 -172.2(5) . . . . ?
C1 C2 C3 C4 -54.5(8) . . . . ?
C2 C3 C4 C5 53.4(8) . . . . ?
C3 C4 C5 C6 -54.9(8) . . . . ?
C2 C1 C6 C5 -59.1(7) . . . . ?
P1 C1 C6 C5 169.2(4) . . . . ?
C4 C5 C6 C1 57.4(7) . . . . ?
O1 P1 C7 C12 177.1(6) . . . . ?
C1 P1 C7 C12 -77.5(6) . . . . ?
Rh1 P1 C7 C12 68.0(7) . . . . ?
O1 P1 C7 C8 -46.1(8) . . . . ?
C1 P1 C7 C8 59.3(8) . . . . ?
Rh1 P1 C7 C8 -155.3(6) . . . . ?
C12 C7 C8 C9A -68.4(14) . . . . ?
P1 C7 C8 C9A 154.3(12) . . . . ?
C12 C7 C8 C9B -44.2(13) . . . . ?
P1 C7 C8 C9B 178.5(11) . . . . ?
C7 C8 C9A C10A 57.9(17) . . . . ?
C8 C9A C10A C11A -54(2) . . . . ?
C9A C10A C11A C12 55(2) . . . . ?
C8 C9B C10B C11B -47(3) . . . . ?
C9B C10B C11B C12 40(3) . . . . ?
C8 C7 C12 C11B 53.6(17) . . . . ?
P1 C7 C12 C11B -169.3(14) . . . . ?
C8 C7 C12 C11A 61.3(11) . . . . ?
P1 C7 C12 C11A -161.6(9) . . . . ?
C10B C11B C12 C7 -45(3) . . . . ?
C10A C11A C12 C7 -54.2(16) . . . . ?
N1 P2 C13 C14 179.9(9) . . . . ?
C28 P2 C13 C14 62.3(10) . . . . ?
C22 P2 C13 C14 -54.8(10) . . . . ?
Rh1 P2 C13 C14 -174.1(11) . . . . ?
N1 P2 C13 Rh1 -6.0(3) . . . . ?
C28 P2 C13 Rh1 -123.5(3) . . . . ?
C22 P2 C13 Rh1 119.3(3) . . . . ?
P2 C13 C14 O1 178.2(6) . . . . ?
Rh1 C13 C14 O1 4.9(11) . . . . ?
P2 C13 C14 C15 -7.8(16) . . . . ?
Rh1 C13 C14 C15 178.9(8) . . . . ?
P1 O1 C14 C13 -17.6(11) . . . . ?
P1 O1 C14 C15 167.7(7) . . . . ?
C13 C14 C15 C17A 143.8(9) . . . . ?
O1 C14 C15 C17A -42.0(12) . . . . ?
C13 C14 C15 C16B 177.5(11) . . . . ?
O1 C14 C15 C16B -8.3(15) . . . . ?
N1 P2 C22 C27 92.3(6) . . . . ?
C13 P2 C22 C27 -16.9(6) . . . . ?
C28 P2 C22 C27 -138.9(6) . . . . ?
Rh1 P2 C22 C27 30.8(7) . . . . ?
N1 P2 C22 C23 -87.0(7) . . . . ?
C13 P2 C22 C23 163.8(6) . . . . ?
C28 P2 C22 C23 41.7(7) . . . . ?
Rh1 P2 C22 C23 -148.5(5) . . . . ?
C27 C22 C23 C24 -1.7(12) . . . . ?
P2 C22 C23 C24 177.6(7) . . . . ?
C22 C23 C24 C25 4.0(14) . . . . ?
C23 C24 C25 C26 -4.2(13) . . . . ?
C24 C25 C26 C27 2.1(13) . . . . ?
C23 C22 C27 C26 -0.3(11) . . . . ?
P2 C22 C27 C26 -179.7(6) . . . . ?
C25 C26 C27 C22 0.1(12) . . . . ?
N1 P2 C28 C29 -3.3(6) . . . . ?
C13 P2 C28 C29 102.8(6) . . . . ?
C22 P2 C28 C29 -136.3(6) . . . . ?
Rh1 P2 C28 C29 54.6(7) . . . . ?
N1 P2 C28 C33 -177.3(5) . . . . ?
C13 P2 C28 C33 -71.2(6) . . . . ?
C22 P2 C28 C33 49.7(6) . . . . ?
Rh1 P2 C28 C33 -119.5(5) . . . . ?
C33 C28 C29 C30 2.7(10) . . . . ?
P2 C28 C29 C30 -171.0(5) . . . . ?
C28 C29 C30 C31B 2.0(11) . . . . ?
C29 C30 C31B C32 -5.7(15) . . . . ?
C30 C31B C32 C33 4.6(18) . . . . ?
C31B C32 C33 C28 0.1(16) . . . . ?
C29 C28 C33 C32 -3.8(12) . . . . ?
P2 C28 C33 C32 170.2(7) . . . . ?
P2 N1 C34 C39 -153.6(5) . . . . ?
Rh1 N1 C34 C39 -5.5(8) . . . . ?
P2 N1 C34 C35 29.6(8) . . . . ?
Rh1 N1 C34 C35 177.7(5) . . . . ?
C39 C34 C35 C36 2.2(9) . . . . ?
N1 C34 C35 C36 179.0(6) . . . . ?
C34 C35 C36 C37 -0.1(11) . . . . ?
C35 C36 C37 C38 -1.7(12) . . . . ?
C35 C36 C37 C40 178.0(8) . . . . ?
C36 C37 C38 C39 1.5(11) . . . . ?
C40 C37 C38 C39 -178.3(8) . . . . ?
N1 C34 C39 C38 -179.4(6) . . . . ?
C35 C34 C39 C38 -2.5(9) . . . . ?
C37 C38 C39 C34 0.7(10) . . . . ?
N2 P3 C41 C42 -10.2(7) . . . . ?
C47 P3 C41 C42 -121.5(6) . . . . ?
Rh1 P3 C41 C42 111.1(6) . . . . ?
N2 P3 C41 C46 168.9(6) . . . . ?
C47 P3 C41 C46 57.6(7) . . . . ?
Rh1 P3 C41 C46 -69.8(7) . . . . ?
C46 C41 C42 C43 2.0(11) . . . . ?
P3 C41 C42 C43 -178.9(6) . . . . ?
C41 C42 C43 C44 -2.6(11) . . . . ?
C42 C43 C44 C45 1.1(11) . . . . ?
C43 C44 C45 C46 0.9(11) . . . . ?
C44 C45 C46 C41 -1.6(12) . . . . ?
C42 C41 C46 C45 0.1(11) . . . . ?
P3 C41 C46 C45 -179.0(6) . . . . ?
N2 P3 C47 C52 78.9(5) . . . . ?
C41 P3 C47 C52 -170.0(5) . . . . ?
Rh1 P3 C47 C52 -39.7(5) . . . . ?
N2 P3 C47 C48 -100.0(6) . . . . ?
C41 P3 C47 C48 11.1(6) . . . . ?
Rh1 P3 C47 C48 141.5(5) . . . . ?
C52 C47 C48 C49 2.7(10) . . . . ?
P3 C47 C48 C49 -178.4(5) . . . . ?
C47 C48 C49 C50 -0.2(11) . . . . ?
C48 C49 C50 C51 -1.5(12) . . . . ?
C49 C50 C51 C52 0.5(11) . . . . ?
C50 C51 C52 C47 2.2(10) . . . . ?
C48 C47 C52 C51 -3.7(9) . . . . ?
P3 C47 C52 C51 177.3(5) . . . . ?
P3 N2 C53 C54 51.6(8) . . . . ?
P3 N2 C53 C58 -130.7(5) . . . . ?
C58 C53 C54 C55 0.9(10) . . . . ?
N2 C53 C54 C55 178.6(6) . . . . ?
C53 C54 C55 C56 -0.1(12) . . . . ?
C54 C55 C56 C57 0.2(13) . . . . ?
C54 C55 C56 C59B 175.8(9) . . . . ?
C55 C56 C57 C58 -1.2(13) . . . . ?
C59B C56 C57 C58 -176.9(9) . . . . ?
C56 C57 C58 C53 2.2(13) . . . . ?
C54 C53 C58 C57 -2.0(11) . . . . ?
N2 C53 C58 C57 -179.8(7) . . . . ?
C14 C15 C17A C16A -83.8(9) . . . . ?
C14 C15 C17A C21A 93.6(10) . . . . ?
C15 C17A C16A C18A 177.6(8) . . . . ?
C21A C17A C16A C18A 0.0 . . . . ?
C17A C16A C18A C19A 0.0 . . . . ?
C16A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C17A 0.0 . . . . ?
C15 C17A C21A C20A -177.3(9) . . . . ?
C16A C17A C21A C20A 0.0 . . . . ?
C14 C15 C16B C17B -130.4(16) . . . . ?
C14 C15 C16B C21B 65.1(15) . . . . ?
C21B C16B C17B C18B 1(2) . . . . ?
C15 C16B C17B C18B -161.8(15) . . . . ?
C16B C17B C18B C19B -2(2) . . . . ?
C17B C18B C19B C20B 1(2) . . . . ?
C18B C19B C20B C21B 1(2) . . . . ?
C19B C20B C21B C16B -2(2) . . . . ?
C17B C16B C21B C20B 1(2) . . . . ?
C15 C16B C21B C20B 167.3(11) . . . . ?

_refine_diff_density_max         1.996
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.134




####################################################################### 
# 
# 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_SL-003
_database_code_depnum_ccdc_archive 'CCDC 2220833'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2022-11-19 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H43 Li N2 O P2'
_chemical_formula_weight         672.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   11.62871(11)
_cell_length_b                   14.70630(14)
_cell_length_c                   22.76166(16)
_cell_angle_alpha                81.2531(7)
_cell_angle_beta                 77.8491(7)
_cell_angle_gamma                73.0988(8)
_cell_volume                     3623.80(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    54395
_cell_measurement_theta_max      77.3350
_cell_measurement_theta_min      3.1470

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.359
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            115730
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.156
_diffrn_reflns_theta_max         77.746
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15176
_reflns_number_gt                14006
_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       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2019 (Sheldrick, 2019)'
_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)+(0.0710P)²+1.9596P] 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         15176
_refine_ls_number_parameters     887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
P2 P 0.83243(3) 0.29170(2) 0.54177(2) 0.01780(9) Uani 1 1 d . . . . .
P1 P 0.90809(3) 0.21111(2) 0.66568(2) 0.01810(9) Uani 1 1 d . . . . .
P4 P 0.19345(3) 0.72395(3) 0.96116(2) 0.01886(9) Uani 1 1 d . . . . .
P3 P 0.26044(3) 0.64090(3) 0.83836(2) 0.01881(9) Uani 1 1 d . . . . .
C26 C 0.66509(13) 0.23815(10) 0.50125(7) 0.0202(3) Uani 1 1 d . . . . .
C45 C 0.22102(13) 0.60931(10) 1.00729(6) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.96798(13) 0.22377(10) 0.49523(6) 0.0205(3) Uani 1 1 d . . . . .
C20 C 0.91066(14) 0.27615(10) 0.72758(6) 0.0212(3) Uani 1 1 d . . . . .
C76 C 0.49493(14) 0.63086(10) 0.78414(7) 0.0213(3) Uani 1 1 d . . . . .
C57 C 0.27556(14) 0.51485(10) 0.86363(6) 0.0204(3) Uani 1 1 d . . . . .
C29 C 0.54655(14) 0.21498(10) 0.40882(7) 0.0222(3) Uani 1 1 d . . . . .
C15 C 1.15730(14) 0.18503(11) 0.62001(7) 0.0231(3) Uani 1 1 d . . . . .
H15 H 1.140507 0.252179 0.620288 0.028 Uiso 1 1 calc R U . . .
C28 C 0.63229(14) 0.26783(10) 0.39686(7) 0.0224(3) Uani 1 1 d . . . . .
H28 H 0.651607 0.296634 0.357092 0.027 Uiso 1 1 calc R U . . .
C58 C 0.17349(14) 0.47897(11) 0.87526(7) 0.0233(3) Uani 1 1 d . . . . .
H58 H 0.098342 0.518263 0.865056 0.028 Uiso 1 1 calc R U . . .
C31 C 0.57758(14) 0.18600(11) 0.51312(7) 0.0224(3) Uani 1 1 d . . . . .
H31 H 0.557224 0.157669 0.552918 0.027 Uiso 1 1 calc R U . . .
C50 C 0.33128(14) 0.57069(11) 1.02863(7) 0.0231(3) Uani 1 1 d . . . . .
H50 H 0.389020 0.607007 1.022662 0.028 Uiso 1 1 calc R U . . .
C27 C 0.69011(14) 0.27941(10) 0.44161(7) 0.0214(3) Uani 1 1 d . . . . .
H27 H 0.747925 0.316019 0.431760 0.026 Uiso 1 1 calc R U . . .
C70 C 0.29870(14) 0.80122(11) 1.05728(7) 0.0230(3) Uani 1 1 d . . . . .
H70 H 0.232375 0.773888 1.072611 0.028 Uiso 1 1 calc R U . . .
C69 C 0.34920(14) 0.80165(10) 0.99533(7) 0.0209(3) Uani 1 1 d . . . . .
C14 C 1.06386(13) 0.14029(10) 0.64169(6) 0.0199(3) Uani 1 1 d . . . . .
C8 C 0.79745(13) 0.41544(10) 0.50796(6) 0.0195(3) Uani 1 1 d . . . . .
C51 C 0.05093(14) 0.79926(11) 0.99845(7) 0.0223(3) Uani 1 1 d . . . . .
C63 C 0.17889(13) 0.66381(11) 0.77481(6) 0.0208(3) Uani 1 1 d . . . . .
C3 C 1.07680(14) 0.25041(11) 0.48565(7) 0.0249(3) Uani 1 1 d . . . . .
H3 H 1.078852 0.305024 0.502548 0.030 Uiso 1 1 calc R U . . .
C81 C 0.50639(14) 0.57179(11) 0.73888(7) 0.0236(3) Uani 1 1 d . . . . .
H81 H 0.439324 0.548839 0.736421 0.028 Uiso 1 1 calc R U . . .
C46 C 0.13757(14) 0.55464(11) 1.01634(7) 0.0229(3) Uani 1 1 d . . . . .
H46 H 0.062695 0.580011 1.001765 0.028 Uiso 1 1 calc R U . . .
C79 C 0.71625(14) 0.57717(11) 0.69971(7) 0.0245(3) Uani 1 1 d . . . . .
C68 C 0.18033(15) 0.59175(11) 0.74073(7) 0.0250(3) Uani 1 1 d . . . . .
H68 H 0.223471 0.527652 0.751034 0.030 Uiso 1 1 calc R U . . .
C1 C 0.85926(13) 0.30157(10) 0.61183(6) 0.0201(3) Uani 1 1 d . . . . .
H1 H 0.839763 0.367991 0.623444 0.024 Uiso 1 1 calc R U . . .
C30 C 0.52004(14) 0.17484(11) 0.46806(7) 0.0225(3) Uani 1 1 d . . . . .
H30 H 0.461296 0.139057 0.477771 0.027 Uiso 1 1 calc R U . . .
C64 C 0.11658(15) 0.75771(11) 0.75790(7) 0.0248(3) Uani 1 1 d . . . . .
H64 H 0.115976 0.807733 0.780007 0.030 Uiso 1 1 calc R U . . .
C62 C 0.38513(15) 0.45647(11) 0.87921(7) 0.0251(3) Uani 1 1 d . . . . .
H62 H 0.455380 0.479961 0.871324 0.030 Uiso 1 1 calc R U . . .
C59 C 0.18075(15) 0.38645(11) 0.90158(7) 0.0264(3) Uani 1 1 d . . . . .
H59 H 0.110998 0.362414 0.908963 0.032 Uiso 1 1 calc R U . . .
C9 C 0.87802(14) 0.45649(11) 0.46598(7) 0.0244(3) Uani 1 1 d . . . . .
H9 H 0.956404 0.418119 0.450233 0.029 Uiso 1 1 calc R U . . .
C74 C 0.44987(14) 0.84007(11) 0.97612(7) 0.0240(3) Uani 1 1 d . . . . .
H74 H 0.487966 0.840001 0.934882 0.029 Uiso 1 1 calc R U . . .
C78 C 0.70665(14) 0.63337(11) 0.74561(7) 0.0247(3) Uani 1 1 d . . . . .
H78 H 0.774826 0.654446 0.748698 0.030 Uiso 1 1 calc R U . . .
C33 C 0.81917(13) 0.06554(11) 0.72438(7) 0.0219(3) Uani 1 1 d . . . . .
C71 C 0.34449(15) 0.84019(11) 1.09633(7) 0.0246(3) Uani 1 1 d . . . . .
H71 H 0.307517 0.839745 1.137738 0.030 Uiso 1 1 calc R U . . .
C7 C 0.96738(15) 0.14123(11) 0.47210(7) 0.0245(3) Uani 1 1 d . . . . .
H7 H 0.894280 0.121685 0.478830 0.029 Uiso 1 1 calc R U . . .
C49 C 0.35662(15) 0.47907(11) 1.05863(7) 0.0261(3) Uani 1 1 d . . . . .
H49 H 0.431558 0.453101 1.073082 0.031 Uiso 1 1 calc R U . . .
C60 C 0.29037(16) 0.32879(11) 0.91720(7) 0.0286(3) Uani 1 1 d . . . . .
H60 H 0.295387 0.265468 0.935322 0.034 Uiso 1 1 calc R U . . .
C34 C 0.75721(14) -0.00010(12) 0.71779(7) 0.0264(3) Uani 1 1 d . . . . .
H34 H 0.716299 0.010417 0.684374 0.032 Uiso 1 1 calc R U . . .
C47 C 0.16301(15) 0.46347(11) 1.04647(7) 0.0260(3) Uani 1 1 d . . . . .
H47 H 0.105420 0.426964 1.052750 0.031 Uiso 1 1 calc R U . . .
C48 C 0.27289(16) 0.42583(11) 1.06741(7) 0.0269(3) Uani 1 1 d . . . . .
H48 H 0.290582 0.363355 1.087803 0.032 Uiso 1 1 calc R U . . .
C77 C 0.59885(14) 0.65901(11) 0.78693(7) 0.0232(3) Uani 1 1 d . . . . .
H77 H 0.595518 0.696702 0.817951 0.028 Uiso 1 1 calc R U . . .
C72 C 0.44238(15) 0.87969(11) 1.07679(7) 0.0251(3) Uani 1 1 d . . . . .
C17 C 1.29862(15) 0.03429(12) 0.59583(7) 0.0281(3) Uani 1 1 d . . . . .
H17 H 1.378548 -0.001799 0.580295 0.034 Uiso 1 1 calc R U . . .
C38 C 0.87805(15) 0.04651(11) 0.77455(7) 0.0263(3) Uani 1 1 d . . . . .
H38 H 0.922641 0.088309 0.780311 0.032 Uiso 1 1 calc R U . . .
C66 C 0.05640(15) 0.70652(12) 0.67628(7) 0.0266(3) Uani 1 1 d . . . . .
H66 H 0.014140 0.720860 0.643138 0.032 Uiso 1 1 calc R U . . .
C16 C 1.27483(15) 0.13213(11) 0.59801(7) 0.0263(3) Uani 1 1 d . . . . .
H16 H 1.338577 0.162734 0.584540 0.032 Uiso 1 1 calc R U . . .
C44 C 0.16467(13) 0.71500(10) 0.89091(6) 0.0207(3) Uani 1 1 d . . . . .
H44 H 0.084276 0.754161 0.880530 0.025 Uiso 1 1 calc R U . . .
C86 C 0.45194(15) 0.92274(12) 0.78386(7) 0.0275(3) Uani 1 1 d . . . . .
H86A H 0.499964 0.867646 0.761081 0.033 Uiso 1 1 calc R U . . .
H86B H 0.500596 0.931414 0.812402 0.033 Uiso 1 1 calc R U . . .
C19 C 1.08936(15) 0.04212(11) 0.63941(7) 0.0253(3) Uani 1 1 d . . . . .
H19 H 1.026445 0.010884 0.653826 0.030 Uiso 1 1 calc R U . . .
C80 C 0.61469(14) 0.54647(11) 0.69761(7) 0.0249(3) Uani 1 1 d . . . . .
H80 H 0.619385 0.507205 0.667212 0.030 Uiso 1 1 calc R U . . .
C65 C 0.05551(15) 0.77880(12) 0.70912(7) 0.0267(3) Uani 1 1 d . . . . .
H65 H 0.013079 0.842881 0.698280 0.032 Uiso 1 1 calc R U . . .
C52 C 0.00247(15) 0.78177(11) 1.05922(7) 0.0269(3) Uani 1 1 d . . . . .
H52 H 0.041214 0.726079 1.082231 0.032 Uiso 1 1 calc R U . . .
C67 C 0.11927(16) 0.61306(12) 0.69201(7) 0.0285(3) Uani 1 1 d . . . . .
H67 H 0.120535 0.563500 0.669341 0.034 Uiso 1 1 calc R U . . .
C10 C 0.84440(16) 0.55352(12) 0.44691(8) 0.0294(3) Uani 1 1 d . . . . .
H10 H 0.899752 0.581177 0.418125 0.035 Uiso 1 1 calc R U . . .
C13 C 0.68127(15) 0.47236(11) 0.52936(7) 0.0257(3) Uani 1 1 d . . . . .
H13 H 0.624546 0.444494 0.556977 0.031 Uiso 1 1 calc R U . . .
C73 C 0.49524(15) 0.87811(11) 1.01568(7) 0.0255(3) Uani 1 1 d . . . . .
H73 H 0.563407 0.903514 1.000966 0.031 Uiso 1 1 calc R U . . .
C36 C 0.81025(15) -0.09726(12) 0.80918(8) 0.0306(4) Uani 1 1 d . . . . .
C61 C 0.39198(16) 0.36392(12) 0.90627(8) 0.0295(3) Uani 1 1 d . . . . .
H61 H 0.466541 0.324824 0.917252 0.035 Uiso 1 1 calc R U . . .
C21 C 1.01456(15) 0.28621(12) 0.74391(8) 0.0288(3) Uani 1 1 d . . . . .
H21 H 1.093044 0.252425 0.724902 0.035 Uiso 1 1 calc R U . . .
C37 C 0.87201(16) -0.03261(12) 0.81589(8) 0.0295(3) Uani 1 1 d . . . . .
H37 H 0.911365 -0.042820 0.849834 0.035 Uiso 1 1 calc R U . . .
C32 C 0.48863(16) 0.20007(12) 0.35887(8) 0.0289(3) Uani 1 1 d . . . . .
H32A H 0.419690 0.255467 0.352533 0.043 Uiso 1 1 calc R U . . .
H32B H 0.459476 0.142542 0.370102 0.043 Uiso 1 1 calc R U . . .
H32C H 0.549107 0.192508 0.321550 0.043 Uiso 1 1 calc R U . . .
C11 C 0.73020(16) 0.60993(11) 0.46985(8) 0.0281(3) Uani 1 1 d . . . . .
H11 H 0.708344 0.676487 0.457605 0.034 Uiso 1 1 calc R U . . .
C18 C 1.20650(16) -0.01062(11) 0.61614(8) 0.0295(3) Uani 1 1 d . . . . .
H18 H 1.222920 -0.077378 0.614270 0.035 Uiso 1 1 calc R U . . .
C12 C 0.64796(15) 0.56948(11) 0.51057(8) 0.0287(3) Uani 1 1 d . . . . .
H12 H 0.569117 0.607895 0.525615 0.034 Uiso 1 1 calc R U . . .
C23 C 0.89027(17) 0.39437(12) 0.81664(7) 0.0315(4) Uani 1 1 d . . . . .
H23 H 0.883552 0.435409 0.846355 0.038 Uiso 1 1 calc R U . . .
C35 C 0.75396(15) -0.07989(12) 0.75866(8) 0.0303(3) Uani 1 1 d . . . . .
H35 H 0.712663 -0.123523 0.752139 0.036 Uiso 1 1 calc R U . . .
C75 C 0.49218(17) 0.92057(13) 1.11974(8) 0.0324(4) Uani 1 1 d . . . . .
H75A H 0.559336 0.871307 1.134793 0.049 Uiso 1 1 calc R U . . .
H75B H 0.427299 0.942366 1.153752 0.049 Uiso 1 1 calc R U . . .
H75C H 0.522277 0.974615 1.098587 0.049 Uiso 1 1 calc R U . . .
C6 C 1.07408(16) 0.08751(12) 0.43913(8) 0.0311(4) Uani 1 1 d . . . . .
H6 H 1.073845 0.030912 0.423906 0.037 Uiso 1 1 calc R U . . .
C82 C 0.83352(15) 0.55017(13) 0.65477(8) 0.0316(4) Uani 1 1 d . . . . .
H82A H 0.874083 0.601646 0.647882 0.047 Uiso 1 1 calc R U . . .
H82B H 0.815061 0.540129 0.616559 0.047 Uiso 1 1 calc R U . . .
H82C H 0.887447 0.491246 0.670728 0.047 Uiso 1 1 calc R U . . .
C56 C -0.00728(17) 0.88205(12) 0.96593(8) 0.0326(4) Uani 1 1 d . . . . .
H56 H 0.025766 0.895713 0.924755 0.039 Uiso 1 1 calc R U . . .
C4 C 1.18231(15) 0.19774(13) 0.45158(8) 0.0318(4) Uani 1 1 d . . . . .
H4 H 1.255391 0.217435 0.444156 0.038 Uiso 1 1 calc R U . . .
C25 C 0.79656(15) 0.32454(13) 0.75746(8) 0.0297(3) Uani 1 1 d . . . . .
H25 H 0.724696 0.317347 0.747337 0.036 Uiso 1 1 calc R U . . .
C24 C 0.78662(17) 0.38304(13) 0.80174(8) 0.0329(4) Uani 1 1 d . . . . .
H24 H 0.708323 0.415303 0.821817 0.039 Uiso 1 1 calc R U . . .
C22 C 1.00420(17) 0.34567(14) 0.78809(8) 0.0345(4) Uani 1 1 d . . . . .
H22 H 1.075694 0.352811 0.798648 0.041 Uiso 1 1 calc R U . . .
C5 C 1.18015(16) 0.11646(14) 0.42858(8) 0.0354(4) Uani 1 1 d . . . . .
H5 H 1.252110 0.080325 0.405361 0.043 Uiso 1 1 calc R U . . .
C85 C 0.42074(17) 1.01273(12) 0.74074(8) 0.0323(4) Uani 1 1 d . . . . .
H85A H 0.468637 1.057165 0.743499 0.039 Uiso 1 1 calc R U . . .
H85B H 0.436623 0.996961 0.698508 0.039 Uiso 1 1 calc R U . . .
C84 C 0.28517(17) 1.05563(12) 0.76231(8) 0.0343(4) Uani 1 1 d . . . . .
H84A H 0.271506 1.099217 0.793735 0.041 Uiso 1 1 calc R U . . .
H84B H 0.244187 1.090837 0.728422 0.041 Uiso 1 1 calc R U . . .
C83 C 0.24053(17) 0.96855(13) 0.78778(9) 0.0360(4) Uani 1 1 d . . . . .
H83A H 0.164153 0.985605 0.817569 0.043 Uiso 1 1 calc R U . . .
H83B H 0.225645 0.937966 0.755280 0.043 Uiso 1 1 calc R U . . .
C54 C -0.16023(16) 0.92655(13) 1.05315(9) 0.0364(4) Uani 1 1 d . . . . .
H54 H -0.232198 0.969406 1.071779 0.044 Uiso 1 1 calc R U . . .
C55 C -0.11306(18) 0.94497(14) 0.99289(9) 0.0392(4) Uani 1 1 d . . . . .
H55 H -0.152691 1.000383 0.969956 0.047 Uiso 1 1 calc R U . . .
C53 C -0.10218(17) 0.84532(13) 1.08633(9) 0.0349(4) Uani 1 1 d . . . . .
H53 H -0.134129 0.833042 1.127837 0.042 Uiso 1 1 calc R U . . .
C42 C 0.35377(17) 0.30343(14) 0.75414(8) 0.0346(4) Uani 1 1 d . . . A 1
H42A H 0.312179 0.356699 0.779483 0.042 Uiso 1 1 calc R U . A 1
H42B H 0.328456 0.245671 0.773556 0.042 Uiso 1 1 calc R U . A 1
C40 C 0.43694(17) 0.35394(15) 0.65398(9) 0.0398(4) Uani 1 1 d . . . A 1
H40A H 0.446693 0.344038 0.610957 0.048 Uiso 1 1 calc R U . A 1
H40B H 0.433854 0.421114 0.656926 0.048 Uiso 1 1 calc R U . A 1
C41 C 0.32437(17) 0.32928(16) 0.69015(9) 0.0400(4) Uani 1 1 d . . . A 1
H41A H 0.310060 0.274506 0.675077 0.048 Uiso 1 1 calc R U . A 1
H41B H 0.251534 0.384447 0.688873 0.048 Uiso 1 1 calc R U . A 1
C39 C 0.80491(19) -0.18365(14) 0.85417(10) 0.0440(5) Uani 1 1 d . . . . .
H39A H 0.861946 -0.240780 0.837289 0.066 Uiso 1 1 calc R U . . .
H39B H 0.721845 -0.191250 0.862716 0.066 Uiso 1 1 calc R U . . .
H39C H 0.827469 -0.174850 0.891636 0.066 Uiso 1 1 calc R U . . .
C43 C 0.49120(17) 0.28516(18) 0.74493(8) 0.0436(5) Uani 1 1 d . . . A 1
H43A H 0.512667 0.334335 0.762493 0.052 Uiso 1 1 calc R U . A 1
H43B H 0.528246 0.221669 0.764714 0.052 Uiso 1 1 calc R U . A 1
Li1 Li 0.6871(2) 0.2239(2) 0.63736(12) 0.0295(6) Uani 1 1 d . . . . .
Li2 Li 0.3352(3) 0.78786(19) 0.86337(12) 0.0265(5) Uani 1 1 d . . . . .
N2 N 0.71978(11) 0.24572(9) 0.54875(6) 0.0214(3) Uani 1 1 d . . . . .
N4 N 0.30679(12) 0.76907(9) 0.95171(6) 0.0218(3) Uani 1 1 d . . . . .
N1 N 0.81566(12) 0.14478(9) 0.68161(6) 0.0219(3) Uani 1 1 d . . . . .
O2 O 0.33774(11) 0.90663(9) 0.81611(6) 0.0353(3) Uani 1 1 d . . . . .
N3 N 0.38885(12) 0.66622(9) 0.82492(6) 0.0222(3) Uani 1 1 d . . . . .
O1 O 0.53463(11) 0.28900(11) 0.68130(6) 0.0424(3) Uani 1 1 d . . . A 1


_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
P2 N2 1.6104(13) . ?
P2 C1 1.7226(14) . ?
P2 C2 1.8189(15) . ?
P2 C8 1.8288(15) . ?
P2 Li1 2.712(3) . ?
P1 N1 1.6050(13) . ?
P1 C1 1.7183(15) . ?
P1 C14 1.8232(15) . ?
P1 C20 1.8289(15) . ?
P1 Li1 2.727(3) . ?
P4 N4 1.6030(13) . ?
P4 C44 1.7324(15) . ?
P4 C51 1.8221(15) . ?
P4 C45 1.8266(15) . ?
P4 Li2 2.697(3) . ?
P3 N3 1.5995(13) . ?
P3 C44 1.7289(15) . ?
P3 C57 1.8240(15) . ?
P3 C63 1.8298(15) . ?
P3 Li2 2.725(3) . ?
C26 N2 1.3975(19) . ?
C26 C31 1.404(2) . ?
C26 C27 1.408(2) . ?
C45 C46 1.396(2) . ?
C45 C50 1.399(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.397(2) . ?
C20 C21 1.389(2) . ?
C20 C25 1.396(2) . ?
C76 N3 1.3948(19) . ?
C76 C77 1.402(2) . ?
C76 C81 1.407(2) . ?
C57 C58 1.395(2) . ?
C57 C62 1.396(2) . ?
C29 C28 1.394(2) . ?
C29 C30 1.396(2) . ?
C29 C32 1.510(2) . ?
C15 C16 1.391(2) . ?
C15 C14 1.396(2) . ?
C15 H15 0.9500 . ?
C28 C27 1.388(2) . ?
C28 H28 0.9500 . ?
C58 C59 1.387(2) . ?
C58 H58 0.9500 . ?
C31 C30 1.390(2) . ?
C31 H31 0.9500 . ?
C50 C49 1.394(2) . ?
C50 H50 0.9500 . ?
C27 H27 0.9500 . ?
C70 C71 1.391(2) . ?
C70 C69 1.409(2) . ?
C70 H70 0.9500 . ?
C69 N4 1.3953(19) . ?
C69 C74 1.405(2) . ?
C14 C19 1.394(2) . ?
C8 C9 1.390(2) . ?
C8 C13 1.397(2) . ?
C51 C52 1.395(2) . ?
C51 C56 1.395(2) . ?
C63 C64 1.398(2) . ?
C63 C68 1.400(2) . ?
C3 C4 1.391(2) . ?
C3 H3 0.9500 . ?
C81 C80 1.394(2) . ?
C81 H81 0.9500 . ?
C46 C47 1.389(2) . ?
C46 H46 0.9500 . ?
C79 C80 1.393(2) . ?
C79 C78 1.395(2) . ?
C79 C82 1.512(2) . ?
C68 C67 1.389(2) . ?
C68 H68 0.9500 . ?
C1 Li1 2.508(3) . ?
C1 H1 1.0000 . ?
C30 H30 0.9500 . ?
C64 C65 1.390(2) . ?
C64 H64 0.9500 . ?
C62 C61 1.393(2) . ?
C62 H62 0.9500 . ?
C59 C60 1.393(2) . ?
C59 H59 0.9500 . ?
C9 C10 1.392(2) . ?
C9 H9 0.9500 . ?
C74 C73 1.388(2) . ?
C74 H74 0.9500 . ?
C78 C77 1.391(2) . ?
C78 H78 0.9500 . ?
C33 N1 1.3970(19) . ?
C33 C34 1.403(2) . ?
C33 C38 1.404(2) . ?
C71 C72 1.387(2) . ?
C71 H71 0.9500 . ?
C7 C6 1.395(2) . ?
C7 H7 0.9500 . ?
C49 C48 1.384(2) . ?
C49 H49 0.9500 . ?
C60 C61 1.385(3) . ?
C60 H60 0.9500 . ?
C34 C35 1.387(2) . ?
C34 H34 0.9500 . ?
C47 C48 1.390(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C77 H77 0.9500 . ?
C72 C73 1.398(2) . ?
C72 C75 1.507(2) . ?
C17 C18 1.381(2) . ?
C17 C16 1.391(2) . ?
C17 H17 0.9500 . ?
C38 C37 1.390(2) . ?
C38 H38 0.9500 . ?
C66 C65 1.386(2) . ?
C66 C67 1.389(2) . ?
C66 H66 0.9500 . ?
C16 H16 0.9500 . ?
C44 Li2 2.445(3) . ?
C44 H44 1.0000 . ?
C86 O2 1.442(2) . ?
C86 C85 1.524(2) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C19 C18 1.394(2) . ?
C19 H19 0.9500 . ?
C80 H80 0.9500 . ?
C65 H65 0.9500 . ?
C52 C53 1.391(2) . ?
C52 H52 0.9500 . ?
C67 H67 0.9500 . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C13 C12 1.391(2) . ?
C13 H13 0.9500 . ?
C73 H73 0.9500 . ?
C36 C37 1.390(3) . ?
C36 C35 1.395(3) . ?
C36 C39 1.513(2) . ?
C61 H61 0.9500 . ?
C21 C22 1.395(2) . ?
C21 H21 0.9500 . ?
C37 H37 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C11 C12 1.385(2) . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C12 H12 0.9500 . ?
C23 C24 1.379(3) . ?
C23 C22 1.385(3) . ?
C23 H23 0.9500 . ?
C35 H35 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C6 C5 1.382(3) . ?
C6 H6 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C56 C55 1.393(2) . ?
C56 H56 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C25 C24 1.388(2) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C22 H22 0.9500 . ?
C5 H5 0.9500 . ?
C85 C84 1.521(2) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C84 C83 1.510(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C83 O2 1.433(2) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C54 C55 1.383(3) . ?
C54 C53 1.387(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C53 H53 0.9500 . ?
C42 C43 1.515(3) . ?
C42 C41 1.532(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C40 O1 1.441(2) . ?
C40 C41 1.502(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C43 O1 1.428(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
Li1 O1 1.902(3) . ?
Li1 N2 1.966(3) . ?
Li1 N1 1.967(3) . ?
Li2 O2 1.912(3) . ?
Li2 N4 1.958(3) . ?
Li2 N3 1.988(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 P2 C1 110.24(7) . . ?
N2 P2 C2 111.16(7) . . ?
C1 P2 C2 111.98(7) . . ?
N2 P2 C8 112.17(7) . . ?
C1 P2 C8 102.93(7) . . ?
C2 P2 C8 108.09(7) . . ?
N2 P2 Li1 45.87(8) . . ?
C1 P2 Li1 64.41(8) . . ?
C2 P2 Li1 127.61(8) . . ?
C8 P2 Li1 123.96(8) . . ?
N1 P1 C1 108.98(7) . . ?
N1 P1 C14 110.65(7) . . ?
C1 P1 C14 112.34(7) . . ?
N1 P1 C20 114.87(7) . . ?
C1 P1 C20 102.63(7) . . ?
C14 P1 C20 107.20(7) . . ?
N1 P1 Li1 45.45(8) . . ?
C1 P1 Li1 64.05(8) . . ?
C14 P1 Li1 134.53(8) . . ?
C20 P1 Li1 117.95(8) . . ?
N4 P4 C44 108.58(7) . . ?
N4 P4 C51 113.56(7) . . ?
C44 P4 C51 104.32(7) . . ?
N4 P4 C45 111.40(7) . . ?
C44 P4 C45 112.39(7) . . ?
C51 P4 C45 106.44(7) . . ?
N4 P4 Li2 45.96(7) . . ?
C44 P4 Li2 62.63(8) . . ?
C51 P4 Li2 123.11(8) . . ?
C45 P4 Li2 130.18(8) . . ?
N3 P3 C44 106.94(7) . . ?
N3 P3 C57 112.17(7) . . ?
C44 P3 C57 112.45(7) . . ?
N3 P3 C63 116.28(7) . . ?
C44 P3 C63 104.55(7) . . ?
C57 P3 C63 104.33(7) . . ?
N3 P3 Li2 46.23(8) . . ?
C44 P3 Li2 61.93(8) . . ?
C57 P3 Li2 138.62(8) . . ?
C63 P3 Li2 116.88(8) . . ?
N2 C26 C31 118.36(13) . . ?
N2 C26 C27 125.14(14) . . ?
C31 C26 C27 116.50(13) . . ?
C46 C45 C50 119.02(14) . . ?
C46 C45 P4 120.12(11) . . ?
C50 C45 P4 120.52(12) . . ?
C3 C2 C7 119.09(14) . . ?
C3 C2 P2 119.80(11) . . ?
C7 C2 P2 120.97(12) . . ?
C21 C20 C25 118.58(14) . . ?
C21 C20 P1 125.77(12) . . ?
C25 C20 P1 115.49(12) . . ?
N3 C76 C77 117.37(13) . . ?
N3 C76 C81 125.90(14) . . ?
C77 C76 C81 116.69(14) . . ?
C58 C57 C62 119.04(14) . . ?
C58 C57 P3 120.19(11) . . ?
C62 C57 P3 120.22(12) . . ?
C28 C29 C30 117.18(13) . . ?
C28 C29 C32 120.67(14) . . ?
C30 C29 C32 122.12(14) . . ?
C16 C15 C14 120.56(14) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C27 C28 C29 121.64(14) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C59 C58 C57 120.59(14) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C30 C31 C26 121.59(14) . . ?
C30 C31 H31 119.2 . . ?
C26 C31 H31 119.2 . . ?
C49 C50 C45 120.16(15) . . ?
C49 C50 H50 119.9 . . ?
C45 C50 H50 119.9 . . ?
C28 C27 C26 121.53(14) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C71 C70 C69 120.99(14) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
N4 C69 C74 117.68(13) . . ?
N4 C69 C70 125.82(14) . . ?
C74 C69 C70 116.49(14) . . ?
C19 C14 C15 118.93(14) . . ?
C19 C14 P1 120.60(12) . . ?
C15 C14 P1 120.20(11) . . ?
C9 C8 C13 119.09(14) . . ?
C9 C8 P2 125.39(11) . . ?
C13 C8 P2 115.45(11) . . ?
C52 C51 C56 118.51(14) . . ?
C52 C51 P4 122.94(12) . . ?
C56 C51 P4 118.36(12) . . ?
C64 C63 C68 118.41(14) . . ?
C64 C63 P3 118.78(11) . . ?
C68 C63 P3 122.76(11) . . ?
C4 C3 C2 120.63(15) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C80 C81 C76 120.97(14) . . ?
C80 C81 H81 119.5 . . ?
C76 C81 H81 119.5 . . ?
C47 C46 C45 120.62(14) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C80 C79 C78 117.47(14) . . ?
C80 C79 C82 121.85(14) . . ?
C78 C79 C82 120.68(15) . . ?
C67 C68 C63 120.63(15) . . ?
C67 C68 H68 119.7 . . ?
C63 C68 H68 119.7 . . ?
P1 C1 P2 127.89(9) . . ?
P1 C1 Li1 77.91(8) . . ?
P2 C1 Li1 77.30(8) . . ?
P1 C1 H1 116.0 . . ?
P2 C1 H1 116.0 . . ?
Li1 C1 H1 116.0 . . ?
C31 C30 C29 121.54(14) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C65 C64 C63 120.82(15) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C61 C62 C57 120.33(15) . . ?
C61 C62 H62 119.8 . . ?
C57 C62 H62 119.8 . . ?
C58 C59 C60 119.98(15) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C8 C9 C10 120.30(14) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C73 C74 C69 121.90(14) . . ?
C73 C74 H74 119.1 . . ?
C69 C74 H74 119.1 . . ?
C77 C78 C79 121.05(14) . . ?
C77 C78 H78 119.5 . . ?
C79 C78 H78 119.5 . . ?
N1 C33 C34 117.90(14) . . ?
N1 C33 C38 125.42(14) . . ?
C34 C33 C38 116.67(14) . . ?
C72 C71 C70 122.14(14) . . ?
C72 C71 H71 118.9 . . ?
C70 C71 H71 118.9 . . ?
C6 C7 C2 120.01(15) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C48 C49 C50 120.17(15) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C61 C60 C59 119.90(15) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C35 C34 C33 121.88(15) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C46 C47 C48 119.83(15) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 120.20(15) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C78 C77 C76 121.95(14) . . ?
C78 C77 H77 119.0 . . ?
C76 C77 H77 119.0 . . ?
C71 C72 C73 117.28(14) . . ?
C71 C72 C75 121.62(15) . . ?
C73 C72 C75 121.08(15) . . ?
C18 C17 C16 120.26(15) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C37 C38 C33 120.93(15) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
C65 C66 C67 119.76(14) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C17 C16 C15 119.75(15) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
P3 C44 P4 125.64(9) . . ?
P3 C44 Li2 79.48(8) . . ?
P4 C44 Li2 78.38(8) . . ?
P3 C44 H44 117.2 . . ?
P4 C44 H44 117.2 . . ?
Li2 C44 H44 117.2 . . ?
O2 C86 C85 106.84(13) . . ?
O2 C86 H86A 110.4 . . ?
C85 C86 H86A 110.4 . . ?
O2 C86 H86B 110.4 . . ?
C85 C86 H86B 110.4 . . ?
H86A C86 H86B 108.6 . . ?
C14 C19 C18 120.52(15) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C79 C80 C81 121.81(14) . . ?
C79 C80 H80 119.1 . . ?
C81 C80 H80 119.1 . . ?
C66 C65 C64 120.12(15) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C53 C52 C51 120.42(16) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C66 C67 C68 120.26(15) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C11 C10 C9 120.10(15) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C13 C8 120.57(15) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C74 C73 C72 121.16(15) . . ?
C74 C73 H73 119.4 . . ?
C72 C73 H73 119.4 . . ?
C37 C36 C35 117.19(15) . . ?
C37 C36 C39 121.77(17) . . ?
C35 C36 C39 121.04(17) . . ?
C60 C61 C62 120.15(15) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C20 C21 C22 120.31(15) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C38 C37 C36 122.11(16) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C11 C10 120.16(15) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C17 C18 C19 119.94(15) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C11 C12 C13 119.73(15) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C24 C23 C22 119.72(15) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C34 C35 C36 121.19(16) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C5 C6 C7 120.13(15) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C55 C56 C51 121.03(17) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
C5 C4 C3 119.61(16) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C24 C25 C20 120.92(16) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C23 C24 C25 120.07(16) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C22 C21 120.36(16) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C6 C5 C4 120.48(15) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C84 C85 C86 103.59(14) . . ?
C84 C85 H85A 111.0 . . ?
C86 C85 H85A 111.0 . . ?
C84 C85 H85B 111.0 . . ?
C86 C85 H85B 111.0 . . ?
H85A C85 H85B 109.0 . . ?
C83 C84 C85 102.59(14) . . ?
C83 C84 H84A 111.2 . . ?
C85 C84 H84A 111.2 . . ?
C83 C84 H84B 111.2 . . ?
C85 C84 H84B 111.2 . . ?
H84A C84 H84B 109.2 . . ?
O2 C83 C84 104.22(14) . . ?
O2 C83 H83A 110.9 . . ?
C84 C83 H83A 110.9 . . ?
O2 C83 H83B 110.9 . . ?
C84 C83 H83B 110.9 . . ?
H83A C83 H83B 108.9 . . ?
C55 C54 C53 119.82(16) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 119.79(17) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C54 C53 C52 120.41(17) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C43 C42 C41 104.15(15) . . ?
C43 C42 H42A 110.9 . . ?
C41 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
O1 C40 C41 103.73(15) . . ?
O1 C40 H40A 111.0 . . ?
C41 C40 H40A 111.0 . . ?
O1 C40 H40B 111.0 . . ?
C41 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
C40 C41 C42 103.26(15) . . ?
C40 C41 H41A 111.1 . . ?
C42 C41 H41A 111.1 . . ?
C40 C41 H41B 111.1 . . ?
C42 C41 H41B 111.1 . . ?
H41A C41 H41B 109.1 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C43 C42 106.93(15) . . ?
O1 C43 H43A 110.3 . . ?
C42 C43 H43A 110.3 . . ?
O1 C43 H43B 110.3 . . ?
C42 C43 H43B 110.3 . . ?
H43A C43 H43B 108.6 . . ?
O1 Li1 N2 119.76(15) . . ?
O1 Li1 N1 119.34(15) . . ?
N2 Li1 N1 120.66(15) . . ?
O1 Li1 C1 119.42(16) . . ?
N2 Li1 C1 74.27(10) . . ?
N1 Li1 C1 73.29(10) . . ?
O1 Li1 P2 129.19(15) . . ?
N2 Li1 P2 36.00(6) . . ?
N1 Li1 P2 98.09(11) . . ?
C1 Li1 P2 38.29(5) . . ?
O1 Li1 P1 124.19(14) . . ?
N2 Li1 P1 102.00(11) . . ?
N1 Li1 P1 35.54(6) . . ?
C1 Li1 P1 38.04(5) . . ?
P2 Li1 P1 69.27(7) . . ?
O2 Li2 N4 125.22(15) . . ?
O2 Li2 N3 120.87(15) . . ?
N4 Li2 N3 113.23(14) . . ?
O2 Li2 C44 127.21(15) . . ?
N4 Li2 C44 75.04(10) . . ?
N3 Li2 C44 73.43(10) . . ?
O2 Li2 P4 137.45(14) . . ?
N4 Li2 P4 36.06(6) . . ?
N3 Li2 P4 95.28(11) . . ?
C44 Li2 P4 38.99(5) . . ?
O2 Li2 P3 128.65(13) . . ?
N4 Li2 P3 100.25(11) . . ?
N3 Li2 P3 35.52(6) . . ?
C44 Li2 P3 38.60(5) . . ?
P4 Li2 P3 69.21(7) . . ?
C26 N2 P2 124.95(11) . . ?
C26 N2 Li1 136.59(13) . . ?
P2 N2 Li1 98.13(11) . . ?
C69 N4 P4 127.79(11) . . ?
C69 N4 Li2 132.93(13) . . ?
P4 N4 Li2 97.98(10) . . ?
C33 N1 P1 127.74(11) . . ?
C33 N1 Li1 132.08(14) . . ?
P1 N1 Li1 99.01(11) . . ?
C83 O2 C86 108.90(13) . . ?
C83 O2 Li2 126.16(14) . . ?
C86 O2 Li2 120.06(13) . . ?
C76 N3 P3 130.22(11) . . ?
C76 N3 Li2 129.11(13) . . ?
P3 N3 Li2 98.26(10) . . ?
C43 O1 C40 105.99(14) . . ?
C43 O1 Li1 129.67(14) . . ?
C40 O1 Li1 124.34(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
N4 P4 C45 C46 -174.45(11) . . . . ?
C44 P4 C45 C46 -52.34(14) . . . . ?
C51 P4 C45 C46 61.27(13) . . . . ?
Li2 P4 C45 C46 -124.71(13) . . . . ?
N4 P4 C45 C50 -1.14(14) . . . . ?
C44 P4 C45 C50 120.97(12) . . . . ?
C51 P4 C45 C50 -125.42(12) . . . . ?
Li2 P4 C45 C50 48.61(16) . . . . ?
N2 P2 C2 C3 -177.68(12) . . . . ?
C1 P2 C2 C3 -53.87(14) . . . . ?
C8 P2 C2 C3 58.81(13) . . . . ?
Li1 P2 C2 C3 -127.80(13) . . . . ?
N2 P2 C2 C7 -2.03(14) . . . . ?
C1 P2 C2 C7 121.78(13) . . . . ?
C8 P2 C2 C7 -125.54(12) . . . . ?
Li1 P2 C2 C7 47.85(16) . . . . ?
N1 P1 C20 C21 136.37(14) . . . . ?
C1 P1 C20 C21 -105.51(15) . . . . ?
C14 P1 C20 C21 12.98(16) . . . . ?
Li1 P1 C20 C21 -172.64(14) . . . . ?
N1 P1 C20 C25 -48.27(14) . . . . ?
C1 P1 C20 C25 69.85(13) . . . . ?
C14 P1 C20 C25 -171.66(12) . . . . ?
Li1 P1 C20 C25 2.72(16) . . . . ?
N3 P3 C57 C58 -177.54(11) . . . . ?
C44 P3 C57 C58 61.86(13) . . . . ?
C63 P3 C57 C58 -50.84(13) . . . . ?
Li2 P3 C57 C58 134.33(13) . . . . ?
N3 P3 C57 C62 11.05(14) . . . . ?
C44 P3 C57 C62 -109.54(13) . . . . ?
C63 P3 C57 C62 137.75(12) . . . . ?
Li2 P3 C57 C62 -37.08(18) . . . . ?
C30 C29 C28 C27 0.7(2) . . . . ?
C32 C29 C28 C27 -177.51(14) . . . . ?
C62 C57 C58 C59 -0.4(2) . . . . ?
P3 C57 C58 C59 -171.90(12) . . . . ?
N2 C26 C31 C30 -179.53(13) . . . . ?
C27 C26 C31 C30 0.8(2) . . . . ?
C46 C45 C50 C49 -0.2(2) . . . . ?
P4 C45 C50 C49 -173.60(11) . . . . ?
C29 C28 C27 C26 0.1(2) . . . . ?
N2 C26 C27 C28 179.50(14) . . . . ?
C31 C26 C27 C28 -0.8(2) . . . . ?
C71 C70 C69 N4 -176.56(14) . . . . ?
C71 C70 C69 C74 2.2(2) . . . . ?
C16 C15 C14 C19 -1.7(2) . . . . ?
C16 C15 C14 P1 -175.88(12) . . . . ?
N1 P1 C14 C19 -0.33(14) . . . . ?
C1 P1 C14 C19 -122.38(13) . . . . ?
C20 P1 C14 C19 125.62(13) . . . . ?
Li1 P1 C14 C19 -47.41(17) . . . . ?
N1 P1 C14 C15 173.71(11) . . . . ?
C1 P1 C14 C15 51.66(14) . . . . ?
C20 P1 C14 C15 -60.34(13) . . . . ?
Li1 P1 C14 C15 126.63(14) . . . . ?
N2 P2 C8 C9 -140.54(13) . . . . ?
C1 P2 C8 C9 100.98(14) . . . . ?
C2 P2 C8 C9 -17.64(15) . . . . ?
Li1 P2 C8 C9 168.67(13) . . . . ?
N2 P2 C8 C13 42.68(13) . . . . ?
C1 P2 C8 C13 -75.81(13) . . . . ?
C2 P2 C8 C13 165.58(11) . . . . ?
Li1 P2 C8 C13 -8.11(16) . . . . ?
N4 P4 C51 C52 -102.60(14) . . . . ?
C44 P4 C51 C52 139.36(14) . . . . ?
C45 P4 C51 C52 20.34(15) . . . . ?
Li2 P4 C51 C52 -154.22(13) . . . . ?
N4 P4 C51 C56 72.37(15) . . . . ?
C44 P4 C51 C56 -45.67(15) . . . . ?
C45 P4 C51 C56 -164.69(13) . . . . ?
Li2 P4 C51 C56 20.76(17) . . . . ?
N3 P3 C63 C64 -77.27(14) . . . . ?
C44 P3 C63 C64 40.38(14) . . . . ?
C57 P3 C63 C64 158.64(12) . . . . ?
Li2 P3 C63 C64 -25.20(15) . . . . ?
N3 P3 C63 C68 100.02(14) . . . . ?
C44 P3 C63 C68 -142.34(13) . . . . ?
C57 P3 C63 C68 -24.07(15) . . . . ?
Li2 P3 C63 C68 152.09(13) . . . . ?
C7 C2 C3 C4 2.5(2) . . . . ?
P2 C2 C3 C4 178.19(13) . . . . ?
N3 C76 C81 C80 175.12(15) . . . . ?
C77 C76 C81 C80 -2.6(2) . . . . ?
C50 C45 C46 C47 0.5(2) . . . . ?
P4 C45 C46 C47 173.87(12) . . . . ?
C64 C63 C68 C67 -1.2(2) . . . . ?
P3 C63 C68 C67 -178.49(13) . . . . ?
N1 P1 C1 P2 -56.11(12) . . . . ?
C14 P1 C1 P2 66.87(12) . . . . ?
C20 P1 C1 P2 -178.32(10) . . . . ?
Li1 P1 C1 P2 -63.16(12) . . . . ?
N1 P1 C1 Li1 7.05(9) . . . . ?
C14 P1 C1 Li1 130.03(9) . . . . ?
C20 P1 C1 Li1 -115.16(9) . . . . ?
N2 P2 C1 P1 65.30(12) . . . . ?
C2 P2 C1 P1 -59.02(13) . . . . ?
C8 P2 C1 P1 -174.88(10) . . . . ?
Li1 P2 C1 P1 63.42(12) . . . . ?
N2 P2 C1 Li1 1.88(9) . . . . ?
C2 P2 C1 Li1 -122.44(9) . . . . ?
C8 P2 C1 Li1 121.70(9) . . . . ?
C26 C31 C30 C29 0.0(2) . . . . ?
C28 C29 C30 C31 -0.7(2) . . . . ?
C32 C29 C30 C31 177.43(14) . . . . ?
C68 C63 C64 C65 1.2(2) . . . . ?
P3 C63 C64 C65 178.64(12) . . . . ?
C58 C57 C62 C61 -0.3(2) . . . . ?
P3 C57 C62 C61 171.17(12) . . . . ?
C57 C58 C59 C60 0.6(2) . . . . ?
C13 C8 C9 C10 1.8(2) . . . . ?
P2 C8 C9 C10 -174.88(12) . . . . ?
N4 C69 C74 C73 177.12(14) . . . . ?
C70 C69 C74 C73 -1.8(2) . . . . ?
C80 C79 C78 C77 -1.1(2) . . . . ?
C82 C79 C78 C77 179.61(15) . . . . ?
C69 C70 C71 C72 -1.1(2) . . . . ?
C3 C2 C7 C6 -1.0(2) . . . . ?
P2 C2 C7 C6 -176.69(12) . . . . ?
C45 C50 C49 C48 0.0(2) . . . . ?
C58 C59 C60 C61 -0.1(2) . . . . ?
N1 C33 C34 C35 -178.85(14) . . . . ?
C38 C33 C34 C35 0.0(2) . . . . ?
C45 C46 C47 C48 -0.5(2) . . . . ?
C50 C49 C48 C47 -0.1(2) . . . . ?
C46 C47 C48 C49 0.4(2) . . . . ?
C79 C78 C77 C76 -0.7(2) . . . . ?
N3 C76 C77 C78 -175.35(14) . . . . ?
C81 C76 C77 C78 2.6(2) . . . . ?
C70 C71 C72 C73 -0.7(2) . . . . ?
C70 C71 C72 C75 -179.20(15) . . . . ?
N1 C33 C38 C37 177.39(15) . . . . ?
C34 C33 C38 C37 -1.4(2) . . . . ?
C18 C17 C16 C15 -0.9(2) . . . . ?
C14 C15 C16 C17 2.0(2) . . . . ?
N3 P3 C44 P4 -56.49(12) . . . . ?
C57 P3 C44 P4 67.07(12) . . . . ?
C63 P3 C44 P4 179.64(10) . . . . ?
Li2 P3 C44 P4 -67.34(11) . . . . ?
N3 P3 C44 Li2 10.85(9) . . . . ?
C57 P3 C44 Li2 134.41(9) . . . . ?
C63 P3 C44 Li2 -113.02(9) . . . . ?
N4 P4 C44 P3 66.63(12) . . . . ?
C51 P4 C44 P3 -171.97(10) . . . . ?
C45 P4 C44 P3 -57.07(12) . . . . ?
Li2 P4 C44 P3 67.86(11) . . . . ?
N4 P4 C44 Li2 -1.23(9) . . . . ?
C51 P4 C44 Li2 120.17(9) . . . . ?
C45 P4 C44 Li2 -124.93(9) . . . . ?
C15 C14 C19 C18 0.3(2) . . . . ?
P1 C14 C19 C18 174.44(12) . . . . ?
C78 C79 C80 C81 1.1(2) . . . . ?
C82 C79 C80 C81 -179.68(15) . . . . ?
C76 C81 C80 C79 0.8(2) . . . . ?
C67 C66 C65 C64 -0.5(2) . . . . ?
C63 C64 C65 C66 -0.4(2) . . . . ?
C56 C51 C52 C53 0.6(2) . . . . ?
P4 C51 C52 C53 175.54(14) . . . . ?
C65 C66 C67 C68 0.5(3) . . . . ?
C63 C68 C67 C66 0.3(3) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C8 C13 C12 -2.2(2) . . . . ?
P2 C8 C13 C12 174.79(13) . . . . ?
C69 C74 C73 C72 0.1(2) . . . . ?
C71 C72 C73 C74 1.2(2) . . . . ?
C75 C72 C73 C74 179.68(15) . . . . ?
C59 C60 C61 C62 -0.6(2) . . . . ?
C57 C62 C61 C60 0.8(2) . . . . ?
C25 C20 C21 C22 -1.8(3) . . . . ?
P1 C20 C21 C22 173.46(14) . . . . ?
C33 C38 C37 C36 1.3(3) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C39 C36 C37 C38 179.54(17) . . . . ?
C9 C10 C11 C12 -1.8(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C14 C19 C18 C17 0.8(2) . . . . ?
C10 C11 C12 C13 1.3(3) . . . . ?
C8 C13 C12 C11 0.6(3) . . . . ?
C33 C34 C35 C36 1.5(3) . . . . ?
C37 C36 C35 C34 -1.5(2) . . . . ?
C39 C36 C35 C34 179.08(17) . . . . ?
C2 C7 C6 C5 -0.9(2) . . . . ?
C52 C51 C56 C55 -1.5(3) . . . . ?
P4 C51 C56 C55 -176.69(15) . . . . ?
C2 C3 C4 C5 -2.0(3) . . . . ?
C21 C20 C25 C24 1.2(3) . . . . ?
P1 C20 C25 C24 -174.47(14) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
C20 C25 C24 C23 0.3(3) . . . . ?
C24 C23 C22 C21 0.8(3) . . . . ?
C20 C21 C22 C23 0.8(3) . . . . ?
C7 C6 C5 C4 1.3(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
O2 C86 C85 C84 12.64(18) . . . . ?
C86 C85 C84 C83 -30.16(18) . . . . ?
C85 C84 C83 O2 37.52(18) . . . . ?
C53 C54 C55 C56 -0.2(3) . . . . ?
C51 C56 C55 C54 1.3(3) . . . . ?
C55 C54 C53 C52 -0.7(3) . . . . ?
C51 C52 C53 C54 0.5(3) . . . . ?
O1 C40 C41 C42 35.4(2) . . . . ?
C43 C42 C41 C40 -17.5(2) . . . . ?
C41 C42 C43 O1 -6.5(2) . . . . ?
C31 C26 N2 P2 172.37(11) . . . . ?
C27 C26 N2 P2 -8.0(2) . . . . ?
C31 C26 N2 Li1 -15.6(2) . . . . ?
C27 C26 N2 Li1 164.03(17) . . . . ?
C1 P2 N2 C26 172.10(12) . . . . ?
C2 P2 N2 C26 -63.11(13) . . . . ?
C8 P2 N2 C26 58.04(14) . . . . ?
Li1 P2 N2 C26 174.46(18) . . . . ?
C1 P2 N2 Li1 -2.36(12) . . . . ?
C2 P2 N2 Li1 122.43(11) . . . . ?
C8 P2 N2 Li1 -116.43(11) . . . . ?
C74 C69 N4 P4 -179.02(11) . . . . ?
C70 C69 N4 P4 -0.2(2) . . . . ?
C74 C69 N4 Li2 -15.0(2) . . . . ?
C70 C69 N4 Li2 163.73(16) . . . . ?
C44 P4 N4 C69 169.74(12) . . . . ?
C51 P4 N4 C69 54.19(15) . . . . ?
C45 P4 N4 C69 -65.97(14) . . . . ?
Li2 P4 N4 C69 168.22(18) . . . . ?
C44 P4 N4 Li2 1.52(11) . . . . ?
C51 P4 N4 Li2 -114.03(11) . . . . ?
C45 P4 N4 Li2 125.80(10) . . . . ?
C34 C33 N1 P1 -159.21(12) . . . . ?
C38 C33 N1 P1 22.0(2) . . . . ?
C34 C33 N1 Li1 35.8(2) . . . . ?
C38 C33 N1 Li1 -142.90(18) . . . . ?
C1 P1 N1 C33 -177.65(12) . . . . ?
C14 P1 N1 C33 58.36(14) . . . . ?
C20 P1 N1 C33 -63.17(15) . . . . ?
Li1 P1 N1 C33 -168.75(18) . . . . ?
C1 P1 N1 Li1 -8.90(12) . . . . ?
C14 P1 N1 Li1 -132.90(10) . . . . ?
C20 P1 N1 Li1 105.58(11) . . . . ?
C84 C83 O2 C86 -30.74(19) . . . . ?
C84 C83 O2 Li2 174.30(15) . . . . ?
C85 C86 O2 C83 11.19(18) . . . . ?
C85 C86 O2 Li2 167.93(14) . . . . ?
C77 C76 N3 P3 -173.18(11) . . . . ?
C81 C76 N3 P3 9.1(2) . . . . ?
C77 C76 N3 Li2 28.4(2) . . . . ?
C81 C76 N3 Li2 -149.32(16) . . . . ?
C44 P3 N3 C76 -176.54(13) . . . . ?
C57 P3 N3 C76 59.74(15) . . . . ?
C63 P3 N3 C76 -60.22(16) . . . . ?
Li2 P3 N3 C76 -163.24(19) . . . . ?
C44 P3 N3 Li2 -13.30(11) . . . . ?
C57 P3 N3 Li2 -137.03(10) . . . . ?
C63 P3 N3 Li2 103.02(11) . . . . ?
C42 C43 O1 C40 29.4(2) . . . . ?
C42 C43 O1 Li1 -149.99(19) . . . . ?
C41 C40 O1 C43 -40.8(2) . . . . ?
C41 C40 O1 Li1 138.64(18) . . . . ?

_refine_diff_density_max         1.057
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_PD-193_autored
_database_code_depnum_ccdc_archive 'CCDC 2220831'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2022-11-19 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H61 I N2 O P3 Rh'
_chemical_formula_weight         1076.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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                   11.42870(10)
_cell_length_b                   25.4664(3)
_cell_length_c                   39.3056(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.858(2)
_cell_angle_gamma                90
_cell_volume                     10690.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    52579
_cell_measurement_theta_max      76.5590
_cell_measurement_theta_min      2.9540

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             4400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    8.246
_shelx_estimated_absorpt_T_min   0.232
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            144407
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.967
_diffrn_reflns_theta_max         76.986
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21747
_reflns_number_gt                16717
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2019 (Sheldrick, 2019)'
_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)+(0.0780P)²+22.3406P] 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         21747
_refine_ls_number_parameters     1123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1559
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
I1 I 0.15355(3) 0.43334(2) 0.61295(2) 0.04405(10) Uani 1 1 d . . . . .
I2 I 0.35253(3) 0.50945(2) 0.87821(2) 0.04711(10) Uani 1 1 d . . . . .
Rh1 Rh -0.07208(3) 0.41011(2) 0.61755(2) 0.03677(10) Uani 1 1 d . . . . .
Rh2 Rh 0.57783(3) 0.53514(2) 0.87438(2) 0.03796(10) Uani 1 1 d . . . . .
P5 P 0.67690(11) 0.62526(5) 0.85039(4) 0.0391(3) Uani 1 1 d . . . . .
P1 P -0.18260(11) 0.43118(5) 0.56094(4) 0.0396(3) Uani 1 1 d . . . . .
P3 P -0.12405(11) 0.48654(5) 0.63912(4) 0.0387(3) Uani 1 1 d . . . . .
P2 P -0.17192(12) 0.32578(5) 0.64725(4) 0.0400(3) Uani 1 1 d . . . . .
P6 P 0.62057(11) 0.46328(5) 0.84615(4) 0.0407(3) Uani 1 1 d . . . . .
P4 P 0.69228(12) 0.50545(5) 0.92881(4) 0.0428(3) Uani 1 1 d . . . . .
O1 O -0.3267(3) 0.41014(14) 0.55475(10) 0.0435(8) Uani 1 1 d . . . . .
O2 O 0.8353(3) 0.52858(15) 0.93620(10) 0.0457(8) Uani 1 1 d . . . . .
N2 N -0.0284(4) 0.34497(16) 0.65948(12) 0.0388(9) Uani 1 1 d . . . . .
N4 N 0.5336(4) 0.60486(16) 0.83652(12) 0.0389(9) Uani 1 1 d . . . . .
N3 N 0.5742(4) 0.40880(18) 0.85600(14) 0.0493(11) Uani 1 1 d . . . . .
N1 N -0.0782(4) 0.53950(17) 0.62731(13) 0.0449(10) Uani 1 1 d . . . . .
C2 C -0.3284(4) 0.3724(2) 0.58046(15) 0.0414(11) Uani 1 1 d . . . . .
C37 C -0.3523(5) 0.5378(2) 0.60420(17) 0.0480(13) Uani 1 1 d . . . . .
H37 H -0.304322 0.562914 0.596925 0.058 Uiso 1 1 calc R U . . .
C11 C -0.2092(5) 0.4982(2) 0.54229(15) 0.0424(12) Uani 1 1 d . . . . .
H11 H -0.190823 0.521896 0.563879 0.051 Uiso 1 1 calc R U . . .
C36 C -0.2927(5) 0.4953(2) 0.62550(15) 0.0425(11) Uani 1 1 d . . . . .
C1 C -0.2302(5) 0.3698(2) 0.61131(15) 0.0408(11) Uani 1 1 d . . . . .
C83 C 0.4320(5) 0.6309(2) 0.81045(15) 0.0418(11) Uani 1 1 d . . . . .
C77 C 0.7507(5) 0.6225(2) 0.81689(15) 0.0419(11) Uani 1 1 d . . . . .
C23 C -0.2014(5) 0.2587(2) 0.63117(15) 0.0437(12) Uani 1 1 d . . . . .
C71 C 0.7015(5) 0.6905(2) 0.87028(15) 0.0421(11) Uani 1 1 d . . . . .
C55 C 0.7351(4) 0.5766(2) 0.88317(15) 0.0392(11) Uani 1 1 d . . . . .
C29 C 0.0739(5) 0.3207(2) 0.68654(15) 0.0454(12) Uani 1 1 d . . . . .
C56 C 0.8362(5) 0.5701(2) 0.91368(15) 0.0418(11) Uani 1 1 d . . . . .
C42 C -0.0657(5) 0.4757(2) 0.68827(16) 0.0441(12) Uani 1 1 d . . . . .
C90 C 0.5580(5) 0.4799(2) 0.79725(16) 0.0445(12) Uani 1 1 d . . . . .
C82 C 0.6841(5) 0.6063(2) 0.78168(16) 0.0465(12) Uani 1 1 d . . . . .
H82 H 0.596705 0.599863 0.774368 0.056 Uiso 1 1 calc R U . . .
C17 C -0.2435(5) 0.3342(2) 0.68114(16) 0.0448(12) Uani 1 1 d . . . . .
C16 C -0.3442(5) 0.5105(2) 0.51804(16) 0.0467(13) Uani 1 1 d . . . . .
H16A H -0.367605 0.489118 0.495578 0.056 Uiso 1 1 calc R U . . .
H16B H -0.401427 0.501364 0.531017 0.056 Uiso 1 1 calc R U . . .
C101 C 0.8603(5) 0.4895(2) 0.84616(16) 0.0449(12) Uani 1 1 d . . . . .
H101 H 0.824920 0.522255 0.836103 0.054 Uiso 1 1 calc R U . . .
C84 C 0.4441(5) 0.6777(2) 0.79357(15) 0.0442(12) Uani 1 1 d . . . . .
H84 H 0.524540 0.692942 0.798968 0.053 Uiso 1 1 calc R U . . .
C96 C 0.7865(5) 0.4521(2) 0.85565(16) 0.0438(12) Uani 1 1 d . . . . .
C102 C 0.4562(5) 0.3862(2) 0.84589(15) 0.0468(12) Uani 1 1 d . . . . .
C59 C 0.7279(5) 0.4365(2) 0.94186(17) 0.0507(13) Uani 1 1 d . . . . .
H59 H 0.708187 0.416802 0.918487 0.061 Uiso 1 1 calc R U . . .
C48 C 0.0411(5) 0.5627(2) 0.63963(16) 0.0435(12) Uani 1 1 d . . . . .
C28 C -0.1478(5) 0.2430(2) 0.60616(16) 0.0478(13) Uani 1 1 d . . . . .
H28 H -0.091717 0.265777 0.600435 0.057 Uiso 1 1 calc R U . . .
C97 C 0.8426(5) 0.4049(2) 0.87135(17) 0.0503(13) Uani 1 1 d . . . . .
H97 H 0.794555 0.379156 0.878015 0.060 Uiso 1 1 calc R U . . .
C95 C 0.4393(5) 0.5010(2) 0.78246(18) 0.0549(14) Uani 1 1 d . . . . .
H95 H 0.394478 0.509448 0.797950 0.066 Uiso 1 1 calc R U . . .
C88 C 0.3120(5) 0.6094(2) 0.80110(15) 0.0433(12) Uani 1 1 d . . . . .
H88 H 0.300262 0.577682 0.812157 0.052 Uiso 1 1 calc R U . . .
C91 C 0.6196(5) 0.4661(2) 0.77397(17) 0.0509(13) Uani 1 1 d . . . . .
H91 H 0.700037 0.450261 0.783601 0.061 Uiso 1 1 calc R U . . .
C12 C -0.1151(5) 0.5138(2) 0.52429(16) 0.0460(12) Uani 1 1 d . . . . .
H12A H -0.028814 0.506929 0.541279 0.055 Uiso 1 1 calc R U . . .
H12B H -0.129764 0.492357 0.502131 0.055 Uiso 1 1 calc R U . . .
C3 C -0.4469(5) 0.3407(2) 0.56817(17) 0.0503(14) Uani 1 1 d . . . . .
H3A H -0.518757 0.364598 0.564356 0.060 Uiso 1 1 calc R U . . .
H3B H -0.444493 0.315843 0.587800 0.060 Uiso 1 1 calc R U . . .
C22 C -0.1722(6) 0.3485(2) 0.71618(17) 0.0497(13) Uani 1 1 d . . . . .
H22 H -0.084627 0.353541 0.722693 0.060 Uiso 1 1 calc R U . . .
C5 C -0.1394(5) 0.3906(2) 0.52853(15) 0.0451(12) Uani 1 1 d . . . . .
H5 H -0.063672 0.407028 0.525822 0.054 Uiso 1 1 calc R U . . .
C78 C 0.8800(5) 0.6314(2) 0.82747(17) 0.0489(13) Uani 1 1 d . . . . .
H78 H 0.926081 0.643039 0.851507 0.059 Uiso 1 1 calc R U . . .
C65 C 0.6512(5) 0.5376(2) 0.96473(16) 0.0475(13) Uani 1 1 d . . . . .
H65 H 0.575641 0.519263 0.966081 0.057 Uiso 1 1 calc R U . . .
C76 C 0.7652(6) 0.7305(2) 0.86028(17) 0.0506(13) Uani 1 1 d . . . . .
H76 H 0.797438 0.724934 0.841372 0.061 Uiso 1 1 calc R U . . .
C34 C 0.1925(5) 0.3429(3) 0.69575(16) 0.0503(14) Uani 1 1 d . . . . .
H34 H 0.203743 0.373905 0.683816 0.060 Uiso 1 1 calc R U . . .
C43 C -0.1330(5) 0.4883(2) 0.71029(17) 0.0491(13) Uani 1 1 d . . . . .
H43 H -0.216178 0.501009 0.699452 0.059 Uiso 1 1 calc R U . . .
C86 C 0.2207(5) 0.6815(2) 0.75944(16) 0.0509(14) Uani 1 1 d . . . . .
C100 C 0.9842(5) 0.4787(2) 0.85142(17) 0.0496(13) Uani 1 1 d . . . . .
H100 H 1.032193 0.503758 0.844089 0.060 Uiso 1 1 calc R U . . .
C26 C -0.2541(6) 0.1605(2) 0.59832(18) 0.0536(14) Uani 1 1 d . . . . .
H26 H -0.273553 0.127297 0.586688 0.064 Uiso 1 1 calc R U . . .
C30 C 0.0634(5) 0.2745(2) 0.70425(15) 0.0466(12) Uani 1 1 d . . . . .
H30 H -0.016190 0.258282 0.698459 0.056 Uiso 1 1 calc R U . . .
C10 C -0.2423(6) 0.3895(2) 0.49048(16) 0.0529(14) Uani 1 1 d . . . . .
H10A H -0.320700 0.375714 0.492401 0.064 Uiso 1 1 calc R U . . .
H10B H -0.258550 0.425672 0.480720 0.064 Uiso 1 1 calc R U . . .
C13 C -0.1299(5) 0.5717(2) 0.51426(16) 0.0475(13) Uani 1 1 d . . . . .
H13A H -0.072329 0.580933 0.501414 0.057 Uiso 1 1 calc R U . . .
H13B H -0.106640 0.593001 0.536749 0.057 Uiso 1 1 calc R U . . .
C15 C -0.3576(5) 0.5686(2) 0.50812(18) 0.0511(14) Uani 1 1 d . . . . .
H15A H -0.342318 0.589800 0.530399 0.061 Uiso 1 1 calc R U . . .
H15B H -0.444065 0.575677 0.491330 0.061 Uiso 1 1 calc R U . . .
C41 C -0.3645(5) 0.4592(2) 0.63653(17) 0.0476(13) Uani 1 1 d . . . . .
H41 H -0.325315 0.430166 0.651337 0.057 Uiso 1 1 calc R U . . .
C70 C 0.6150(6) 0.5956(2) 0.95576(17) 0.0508(13) Uani 1 1 d . . . . .
H70A H 0.688019 0.615109 0.954260 0.061 Uiso 1 1 calc R U . . .
H70B H 0.546743 0.597919 0.931719 0.061 Uiso 1 1 calc R U . . .
C49 C 0.1031(5) 0.5718(2) 0.61534(16) 0.0468(12) Uani 1 1 d . . . . .
H49 H 0.064120 0.562477 0.590445 0.056 Uiso 1 1 calc R U . . .
C81 C 0.7440(6) 0.5994(2) 0.75729(19) 0.0559(15) Uani 1 1 d . . . . .
H81 H 0.697975 0.588590 0.733051 0.067 Uiso 1 1 calc R U . . .
C57 C 0.9552(5) 0.6001(2) 0.92760(16) 0.0501(13) Uani 1 1 d . . . . .
H57A H 0.971424 0.610843 0.953082 0.060 Uiso 1 1 calc R U . . .
H57B H 0.947476 0.632318 0.912848 0.060 Uiso 1 1 calc R U . . .
C38 C -0.4803(5) 0.5439(3) 0.59351(19) 0.0586(16) Uani 1 1 d . . . . .
H38 H -0.519763 0.573126 0.578895 0.070 Uiso 1 1 calc R U . . .
C87 C 0.2101(5) 0.6343(2) 0.77581(16) 0.0499(13) Uani 1 1 d . . . . .
H87 H 0.129922 0.618371 0.769416 0.060 Uiso 1 1 calc R U . . .
C58 C 1.0663(5) 0.5668(2) 0.92595(18) 0.0545(14) Uani 1 1 d . . . . .
H58A H 1.057879 0.561633 0.900476 0.082 Uiso 1 1 calc R U . . .
H58B H 1.066261 0.532630 0.937392 0.082 Uiso 1 1 calc R U . . .
H58C H 1.145043 0.585098 0.938923 0.082 Uiso 1 1 calc R U . . .
C72 C 0.6544(6) 0.7000(2) 0.89760(19) 0.0567(15) Uani 1 1 d . . . . .
H72 H 0.609748 0.673030 0.904494 0.068 Uiso 1 1 calc R U . . .
C60 C 0.8677(5) 0.4253(2) 0.96378(17) 0.0518(14) Uani 1 1 d . . . . .
H60A H 0.920008 0.438390 0.950215 0.062 Uiso 1 1 calc R U . . .
H60B H 0.893509 0.443669 0.987510 0.062 Uiso 1 1 calc R U . . .
C75 C 0.7820(6) 0.7789(2) 0.87797(18) 0.0564(15) Uani 1 1 d . . . . .
H75 H 0.825632 0.806290 0.871123 0.068 Uiso 1 1 calc R U . . .
C25 C -0.3044(6) 0.1750(2) 0.62400(18) 0.0565(15) Uani 1 1 d . . . . .
H25 H -0.356477 0.151099 0.630599 0.068 Uiso 1 1 calc R U . . .
C44 C -0.0817(6) 0.4826(2) 0.74783(17) 0.0542(14) Uani 1 1 d . . . . .
H44 H -0.129469 0.490953 0.762553 0.065 Uiso 1 1 calc R U . . .
C85 C 0.3398(5) 0.7022(2) 0.76898(17) 0.0507(13) Uani 1 1 d . . . . .
H85 H 0.350741 0.734391 0.758282 0.061 Uiso 1 1 calc R U . . .
C18 C -0.3729(5) 0.3282(2) 0.67139(18) 0.0526(14) Uani 1 1 d . . . . .
H18 H -0.422990 0.319468 0.647047 0.063 Uiso 1 1 calc R U . . .
C64 C 0.6401(6) 0.4134(2) 0.9604(2) 0.0579(15) Uani 1 1 d . . . . .
H64A H 0.656111 0.430941 0.984149 0.069 Uiso 1 1 calc R U . . .
H64B H 0.551652 0.419762 0.944920 0.069 Uiso 1 1 calc R U . . .
C24 C -0.2801(6) 0.2236(2) 0.64019(17) 0.0522(14) Uani 1 1 d . . . . .
H24 H -0.316683 0.233445 0.657493 0.063 Uiso 1 1 calc R U . . .
C27 C -0.1754(6) 0.1947(2) 0.58963(18) 0.0541(14) Uani 1 1 d . . . . .
H27 H -0.139899 0.184719 0.572100 0.065 Uiso 1 1 calc R U . . .
C21 C -0.2276(6) 0.3554(2) 0.74203(18) 0.0553(14) Uani 1 1 d . . . . .
H21 H -0.177981 0.365084 0.766220 0.066 Uiso 1 1 calc R U . . .
C74 C 0.7355(6) 0.7870(2) 0.90521(18) 0.0566(15) Uani 1 1 d . . . . .
H74 H 0.747805 0.819877 0.917426 0.068 Uiso 1 1 calc R U . . .
C105 C 0.2210(6) 0.3357(2) 0.82791(18) 0.0548(14) Uani 1 1 d . . . . .
C40 C -0.4941(5) 0.4661(2) 0.62574(18) 0.0527(14) Uani 1 1 d . . . . .
H40 H -0.542720 0.441813 0.633483 0.063 Uiso 1 1 calc R U . . .
C32 C 0.2857(6) 0.2737(3) 0.74019(17) 0.0598(16) Uani 1 1 d . . . . .
C98 C 0.9675(5) 0.3953(3) 0.87726(18) 0.0593(16) Uani 1 1 d . . . . .
H98 H 1.004694 0.363231 0.888275 0.071 Uiso 1 1 calc R U . . .
C6 C -0.1030(5) 0.3351(2) 0.54301(17) 0.0497(13) Uani 1 1 d . . . . .
H6A H -0.033034 0.336830 0.566729 0.060 Uiso 1 1 calc R U . . .
H6B H -0.175063 0.318162 0.546993 0.060 Uiso 1 1 calc R U . . .
C33 C 0.2952(6) 0.3196(3) 0.72255(18) 0.0617(17) Uani 1 1 d . . . . .
H33 H 0.374818 0.336034 0.728893 0.074 Uiso 1 1 calc R U . . .
C47 C 0.0578(5) 0.4591(2) 0.70508(17) 0.0532(14) Uani 1 1 d . . . . .
H47 H 0.106790 0.451368 0.690607 0.064 Uiso 1 1 calc R U . . .
C99 C 1.0391(5) 0.4323(2) 0.86714(18) 0.0543(14) Uani 1 1 d . . . . .
H99 H 1.124639 0.425509 0.871045 0.065 Uiso 1 1 calc R U . . .
C51 C 0.2808(6) 0.6092(2) 0.66286(18) 0.0540(14) Uani 1 1 d . . . . .
C39 C -0.5516(5) 0.5079(2) 0.6039(2) 0.0577(16) Uani 1 1 d . . . . .
H39 H -0.639915 0.511948 0.595996 0.069 Uiso 1 1 calc R U . . .
C31 C 0.1686(6) 0.2517(3) 0.73048(17) 0.0561(15) Uani 1 1 d . . . . .
H31 H 0.158613 0.220069 0.741925 0.067 Uiso 1 1 calc R U . . .
C93 C 0.4476(6) 0.4969(3) 0.72291(19) 0.0597(16) Uani 1 1 d . . . . .
H93 H 0.409378 0.503092 0.697500 0.072 Uiso 1 1 calc R U . . .
C92 C 0.5655(6) 0.4749(2) 0.73664(17) 0.0547(14) Uani 1 1 d . . . . .
H92 H 0.609065 0.465959 0.720896 0.066 Uiso 1 1 calc R U . . .
C14 C -0.2644(5) 0.5847(2) 0.48989(18) 0.0542(15) Uani 1 1 d . . . . .
H14A H -0.284980 0.565952 0.466395 0.065 Uiso 1 1 calc R U . . .
H14B H -0.271679 0.622829 0.484814 0.065 Uiso 1 1 calc R U . . .
C79 C 0.9408(6) 0.6234(3) 0.80316(19) 0.0590(16) Uani 1 1 d . . . . .
H79 H 1.028755 0.628395 0.810565 0.071 Uiso 1 1 calc R U . . .
C94 C 0.3854(6) 0.5098(3) 0.74591(19) 0.0629(17) Uani 1 1 d . . . . .
H94 H 0.304237 0.524976 0.736306 0.076 Uiso 1 1 calc R U . . .
C50 C 0.2208(6) 0.5944(2) 0.62725(17) 0.0523(14) Uani 1 1 d . . . . .
H50 H 0.261408 0.599937 0.610257 0.063 Uiso 1 1 calc R U . . .
C53 C 0.1022(6) 0.5784(2) 0.67543(17) 0.0556(14) Uani 1 1 d . . . . .
H53 H 0.063125 0.572732 0.692796 0.067 Uiso 1 1 calc R U . . .
C46 C 0.1093(6) 0.4536(3) 0.74193(17) 0.0595(16) Uani 1 1 d . . . . .
H46 H 0.193551 0.442106 0.752784 0.071 Uiso 1 1 calc R U . . .
C62 C 0.8019(7) 0.3433(2) 0.98825(19) 0.0644(18) Uani 1 1 d . . . . .
H62A H 0.824145 0.358590 1.012911 0.077 Uiso 1 1 calc R U . . .
H62B H 0.814999 0.304882 0.990905 0.077 Uiso 1 1 calc R U . . .
C4 C -0.4686(6) 0.3099(2) 0.53353(19) 0.0599(16) Uani 1 1 d . . . . .
H4A H -0.463891 0.333670 0.514446 0.090 Uiso 1 1 calc R U . . .
H4B H -0.551598 0.293522 0.525694 0.090 Uiso 1 1 calc R U . . .
H4C H -0.404415 0.282623 0.538003 0.090 Uiso 1 1 calc R U . . .
C80 C 0.8726(6) 0.6082(3) 0.76818(19) 0.0611(17) Uani 1 1 d . . . . .
H80 H 0.913549 0.603594 0.751170 0.073 Uiso 1 1 calc R U . . .
C66 C 0.7542(6) 0.5341(3) 1.00293(17) 0.0566(15) Uani 1 1 d . . . . .
H66A H 0.775679 0.496779 1.009153 0.068 Uiso 1 1 calc R U . . .
H66B H 0.830508 0.552248 1.002683 0.068 Uiso 1 1 calc R U . . .
C61 C 0.8864(6) 0.3661(2) 0.96990(19) 0.0605(16) Uani 1 1 d . . . . .
H61A H 0.869047 0.348466 0.946157 0.073 Uiso 1 1 calc R U . . .
H61B H 0.974713 0.359057 0.985153 0.073 Uiso 1 1 calc R U . . .
C67 C 0.7111(7) 0.5590(3) 1.03177(18) 0.0622(16) Uani 1 1 d . . . . .
H67A H 0.780058 0.557398 1.055718 0.075 Uiso 1 1 calc R U . . .
H67B H 0.639554 0.538761 1.033589 0.075 Uiso 1 1 calc R U . . .
C69 C 0.5723(7) 0.6210(3) 0.98455(18) 0.0608(16) Uani 1 1 d . . . . .
H69A H 0.553482 0.658556 0.978501 0.073 Uiso 1 1 calc R U . . .
H69B H 0.494328 0.603795 0.984318 0.073 Uiso 1 1 calc R U . . .
C7 C -0.0638(6) 0.3022(2) 0.51654(18) 0.0605(16) Uani 1 1 d . . . . .
H7A H -0.043198 0.266096 0.526223 0.073 Uiso 1 1 calc R U . . .
H7B H 0.012055 0.317566 0.513879 0.073 Uiso 1 1 calc R U . . .
C73 C 0.6711(7) 0.7477(2) 0.91492(19) 0.0608(16) Uani 1 1 d . . . . .
H73 H 0.638216 0.753547 0.933643 0.073 Uiso 1 1 calc R U . . .
C45 C 0.0409(6) 0.4646(3) 0.76357(18) 0.0594(15) Uani 1 1 d . . . . .
H45 H 0.077035 0.459879 0.789181 0.071 Uiso 1 1 calc R U . . .
C52 C 0.2196(6) 0.6022(2) 0.68645(19) 0.0591(15) Uani 1 1 d . . . . .
H52 H 0.257432 0.613798 0.710912 0.071 Uiso 1 1 calc R U . . .
C103 C 0.3734(6) 0.3817(3) 0.81126(19) 0.0629(17) Uani 1 1 d . . . . .
H103 H 0.394462 0.396483 0.792006 0.075 Uiso 1 1 calc R U . . .
C63 C 0.6633(7) 0.3546(2) 0.9662(2) 0.0641(17) Uani 1 1 d . . . . .
H63A H 0.639037 0.336822 0.942327 0.077 Uiso 1 1 calc R U . . .
H63B H 0.610731 0.340357 0.979362 0.077 Uiso 1 1 calc R U . . .
C19 C -0.4284(6) 0.3350(3) 0.6975(2) 0.0617(17) Uani 1 1 d . . . . .
H19 H -0.516217 0.330559 0.691114 0.074 Uiso 1 1 calc R U . . .
C104 C 0.2599(6) 0.3565(3) 0.8030(2) 0.0654(17) Uani 1 1 d . . . . .
H104 H 0.207054 0.353942 0.778189 0.079 Uiso 1 1 calc R U . . .
C9 C -0.2043(7) 0.3553(3) 0.46448(18) 0.0618(16) Uani 1 1 d . . . . .
H9A H -0.274438 0.353396 0.440809 0.074 Uiso 1 1 calc R U . . .
H9B H -0.131890 0.371519 0.460250 0.074 Uiso 1 1 calc R U . . .
C68 C 0.6715(7) 0.6165(3) 1.02244(19) 0.0690(18) Uani 1 1 d . . . . .
H68A H 0.638068 0.630719 1.040583 0.083 Uiso 1 1 calc R U . . .
H68B H 0.745611 0.637647 1.023653 0.083 Uiso 1 1 calc R U . . .
C8 C -0.1695(8) 0.3002(3) 0.4794(2) 0.0718(19) Uani 1 1 d . . . . .
H8A H -0.142362 0.279374 0.462251 0.086 Uiso 1 1 calc R U . . .
H8B H -0.243578 0.282814 0.481807 0.086 Uiso 1 1 calc R U . . .
C20 C -0.3558(6) 0.3482(2) 0.7325(2) 0.0603(16) Uani 1 1 d . . . . .
H20 H -0.393433 0.352439 0.750295 0.072 Uiso 1 1 calc R U . . .
C107 C 0.4139(6) 0.3661(3) 0.8728(2) 0.070(2) Uani 1 1 d . . . . .
H107 H 0.465378 0.369538 0.897717 0.084 Uiso 1 1 calc R U . . .
C89 C 0.1093(6) 0.7082(3) 0.73202(19) 0.0652(18) Uani 1 1 d . . . . .
H89A H 0.081735 0.688100 0.709250 0.098 Uiso 1 1 calc R U . . .
H89B H 0.132583 0.743767 0.727397 0.098 Uiso 1 1 calc R U . . .
H89C H 0.040937 0.709989 0.741546 0.098 Uiso 1 1 calc R U . . .
C54 C 0.4144(6) 0.6314(3) 0.6750(2) 0.075(2) Uani 1 1 d . . . . .
H54A H 0.472369 0.603545 0.674085 0.112 Uiso 1 1 calc R U . . .
H54B H 0.438579 0.644575 0.700028 0.112 Uiso 1 1 calc R U . . .
H54C H 0.417463 0.660110 0.658810 0.112 Uiso 1 1 calc R U . . .
C106 C 0.2992(7) 0.3417(3) 0.8638(2) 0.0710(19) Uani 1 1 d . . . . .
H106 H 0.273369 0.328607 0.882602 0.085 Uiso 1 1 calc R U . . .
C35 C 0.3966(7) 0.2495(4) 0.7694(2) 0.083(2) Uani 1 1 d . . . . .
H35A H 0.409143 0.213664 0.762219 0.124 Uiso 1 1 calc R U . . .
H35B H 0.381219 0.248547 0.792333 0.124 Uiso 1 1 calc R U . . .
H35C H 0.471581 0.270488 0.772485 0.124 Uiso 1 1 calc R U . . .
C108 C 0.0954(7) 0.3084(3) 0.8180(2) 0.076(2) Uani 1 1 d . . . . .
H10C H 0.039150 0.329754 0.826221 0.114 Uiso 1 1 calc R U . . .
H10D H 0.107001 0.273969 0.829851 0.114 Uiso 1 1 calc R U . . .
H10E H 0.058852 0.303896 0.791540 0.114 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 2.7136(5) . ?
I2 Rh2 2.7123(5) . ?
Rh1 C1 2.017(5) . ?
Rh1 P1 2.1983(14) . ?
Rh1 N2 2.265(4) . ?
Rh1 P3 2.2846(14) . ?
Rh1 P2 2.8681(13) . ?
Rh2 C55 2.006(5) . ?
Rh2 P4 2.2062(14) . ?
Rh2 N4 2.255(4) . ?
Rh2 P6 2.2814(14) . ?
Rh2 P5 2.8632(13) . ?
P5 N4 1.616(4) . ?
P5 C55 1.740(5) . ?
P5 C77 1.800(6) . ?
P5 C71 1.814(6) . ?
P1 O1 1.665(4) . ?
P1 C5 1.839(6) . ?
P1 C11 1.841(5) . ?
P3 N1 1.576(4) . ?
P3 C36 1.821(5) . ?
P3 C42 1.826(6) . ?
P2 N2 1.612(4) . ?
P2 C1 1.739(5) . ?
P2 C17 1.807(6) . ?
P2 C23 1.810(6) . ?
P6 N3 1.581(5) . ?
P6 C96 1.820(5) . ?
P6 C90 1.846(6) . ?
P4 O2 1.663(4) . ?
P4 C65 1.833(6) . ?
P4 C59 1.833(6) . ?
O1 C2 1.399(6) . ?
O2 C56 1.381(6) . ?
N2 C29 1.413(6) . ?
N4 C83 1.411(6) . ?
N3 C102 1.389(7) . ?
N1 C48 1.403(7) . ?
C2 C1 1.329(7) . ?
C2 C3 1.502(7) . ?
C37 C38 1.380(8) . ?
C37 C36 1.390(8) . ?
C37 H37 0.9500 . ?
C11 C16 1.529(7) . ?
C11 C12 1.534(7) . ?
C11 H11 1.0000 . ?
C36 C41 1.398(7) . ?
C83 C84 1.394(8) . ?
C83 C88 1.399(7) . ?
C77 C82 1.385(8) . ?
C77 C78 1.404(7) . ?
C23 C28 1.389(8) . ?
C23 C24 1.400(7) . ?
C71 C72 1.383(8) . ?
C71 C76 1.389(7) . ?
C55 C56 1.347(7) . ?
C29 C30 1.393(8) . ?
C29 C34 1.393(8) . ?
C56 C57 1.484(7) . ?
C42 C43 1.384(8) . ?
C42 C47 1.395(7) . ?
C90 C95 1.379(8) . ?
C90 C91 1.384(8) . ?
C82 C81 1.373(8) . ?
C82 H82 0.9500 . ?
C17 C22 1.376(8) . ?
C17 C18 1.397(8) . ?
C16 C15 1.523(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C101 C100 1.383(7) . ?
C101 C96 1.408(8) . ?
C101 H101 0.9500 . ?
C84 C85 1.387(8) . ?
C84 H84 0.9500 . ?
C96 C97 1.398(8) . ?
C102 C103 1.358(8) . ?
C102 C107 1.406(9) . ?
C59 C60 1.548(8) . ?
C59 C64 1.552(8) . ?
C59 H59 1.0000 . ?
C48 C53 1.389(8) . ?
C48 C49 1.396(8) . ?
C28 C27 1.374(8) . ?
C28 H28 0.9500 . ?
C97 C98 1.383(8) . ?
C97 H97 0.9500 . ?
C95 C94 1.365(9) . ?
C95 H95 0.9500 . ?
C88 C87 1.385(7) . ?
C88 H88 0.9500 . ?
C91 C92 1.393(8) . ?
C91 H91 0.9500 . ?
C12 C13 1.520(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C3 C4 1.513(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C22 C21 1.386(8) . ?
C22 H22 0.9500 . ?
C5 C6 1.526(8) . ?
C5 C10 1.539(8) . ?
C5 H5 1.0000 . ?
C78 C79 1.382(8) . ?
C78 H78 0.9500 . ?
C65 C70 1.540(8) . ?
C65 C66 1.546(8) . ?
C65 H65 1.0000 . ?
C76 C75 1.395(8) . ?
C76 H76 0.9500 . ?
C34 C33 1.399(8) . ?
C34 H34 0.9500 . ?
C43 C44 1.387(9) . ?
C43 H43 0.9500 . ?
C86 C85 1.382(8) . ?
C86 C87 1.390(8) . ?
C86 C89 1.506(8) . ?
C100 C99 1.378(9) . ?
C100 H100 0.9500 . ?
C26 C25 1.378(9) . ?
C26 C27 1.379(8) . ?
C26 H26 0.9500 . ?
C30 C31 1.401(8) . ?
C30 H30 0.9500 . ?
C10 C9 1.519(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C13 C14 1.530(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C14 1.537(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C41 C40 1.399(7) . ?
C41 H41 0.9500 . ?
C70 C69 1.527(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C49 C50 1.382(8) . ?
C49 H49 0.9500 . ?
C81 C80 1.395(8) . ?
C81 H81 0.9500 . ?
C57 C58 1.547(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C38 C39 1.381(9) . ?
C38 H38 0.9500 . ?
C87 H87 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C72 C73 1.373(9) . ?
C72 H72 0.9500 . ?
C60 C61 1.530(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C75 C74 1.370(9) . ?
C75 H75 0.9500 . ?
C25 C24 1.375(9) . ?
C25 H25 0.9500 . ?
C44 C45 1.393(9) . ?
C44 H44 0.9500 . ?
C85 H85 0.9500 . ?
C18 C19 1.398(8) . ?
C18 H18 0.9500 . ?
C64 C63 1.524(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C24 H24 0.9500 . ?
C27 H27 0.9500 . ?
C21 C20 1.390(9) . ?
C21 H21 0.9500 . ?
C74 C73 1.375(9) . ?
C74 H74 0.9500 . ?
C105 C104 1.321(9) . ?
C105 C106 1.382(9) . ?
C105 C108 1.516(9) . ?
C40 C39 1.380(9) . ?
C40 H40 0.9500 . ?
C32 C31 1.374(10) . ?
C32 C33 1.383(10) . ?
C32 C35 1.505(8) . ?
C98 C99 1.396(9) . ?
C98 H98 0.9500 . ?
C6 C7 1.523(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C33 H33 0.9500 . ?
C47 C46 1.362(9) . ?
C47 H47 0.9500 . ?
C99 H99 0.9500 . ?
C51 C52 1.358(9) . ?
C51 C50 1.374(9) . ?
C51 C54 1.535(8) . ?
C39 H39 0.9500 . ?
C31 H31 0.9500 . ?
C93 C94 1.375(10) . ?
C93 C92 1.379(9) . ?
C93 H93 0.9500 . ?
C92 H92 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C79 C80 1.373(9) . ?
C79 H79 0.9500 . ?
C94 H94 0.9500 . ?
C50 H50 0.9500 . ?
C53 C52 1.394(8) . ?
C53 H53 0.9500 . ?
C46 C45 1.374(9) . ?
C46 H46 0.9500 . ?
C62 C61 1.511(10) . ?
C62 C63 1.538(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C80 H80 0.9500 . ?
C66 C67 1.525(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C67 C68 1.539(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C69 C68 1.522(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C7 C8 1.529(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C73 H73 0.9500 . ?
C45 H45 0.9500 . ?
C52 H52 0.9500 . ?
C103 C104 1.378(9) . ?
C103 H103 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C19 C20 1.368(10) . ?
C19 H19 0.9500 . ?
C104 H104 0.9500 . ?
C9 C8 1.518(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C20 H20 0.9500 . ?
C107 C106 1.378(9) . ?
C107 H107 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C106 H106 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C108 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 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
C1 Rh1 P1 80.44(16) . . ?
C1 Rh1 N2 70.81(18) . . ?
P1 Rh1 N2 144.43(12) . . ?
C1 Rh1 P3 97.98(16) . . ?
P1 Rh1 P3 92.07(5) . . ?
N2 Rh1 P3 111.90(12) . . ?
C1 Rh1 I1 159.20(16) . . ?
P1 Rh1 I1 95.54(4) . . ?
N2 Rh1 I1 103.87(10) . . ?
P3 Rh1 I1 102.58(3) . . ?
C1 Rh1 P2 36.76(15) . . ?
P1 Rh1 P2 115.23(5) . . ?
N2 Rh1 P2 34.10(11) . . ?
P3 Rh1 P2 107.05(4) . . ?
I1 Rh1 P2 135.69(3) . . ?
C55 Rh2 P4 80.09(15) . . ?
C55 Rh2 N4 71.07(18) . . ?
P4 Rh2 N4 145.68(12) . . ?
C55 Rh2 P6 99.92(15) . . ?
P4 Rh2 P6 92.34(5) . . ?
N4 Rh2 P6 110.31(12) . . ?
C55 Rh2 I2 158.07(15) . . ?
P4 Rh2 I2 96.33(4) . . ?
N4 Rh2 I2 103.44(10) . . ?
P6 Rh2 I2 101.85(3) . . ?
C55 Rh2 P5 36.82(15) . . ?
P4 Rh2 P5 115.26(5) . . ?
N4 Rh2 P5 34.28(11) . . ?
P6 Rh2 P5 107.73(5) . . ?
I2 Rh2 P5 134.93(3) . . ?
N4 P5 C55 95.5(2) . . ?
N4 P5 C77 115.1(2) . . ?
C55 P5 C77 111.0(2) . . ?
N4 P5 C71 115.0(2) . . ?
C55 P5 C71 111.9(3) . . ?
C77 P5 C71 108.0(2) . . ?
N4 P5 Rh2 51.80(14) . . ?
C55 P5 Rh2 43.72(16) . . ?
C77 P5 Rh2 123.60(17) . . ?
C71 P5 Rh2 127.61(18) . . ?
O1 P1 C5 102.3(2) . . ?
O1 P1 C11 103.1(2) . . ?
C5 P1 C11 107.0(3) . . ?
O1 P1 Rh1 104.55(14) . . ?
C5 P1 Rh1 111.41(18) . . ?
C11 P1 Rh1 125.69(19) . . ?
N1 P3 C36 103.8(2) . . ?
N1 P3 C42 114.0(2) . . ?
C36 P3 C42 106.2(2) . . ?
N1 P3 Rh1 117.52(19) . . ?
C36 P3 Rh1 112.49(18) . . ?
C42 P3 Rh1 102.65(18) . . ?
N2 P2 C1 95.8(2) . . ?
N2 P2 C17 115.1(3) . . ?
C1 P2 C17 112.3(2) . . ?
N2 P2 C23 115.7(2) . . ?
C1 P2 C23 110.7(3) . . ?
C17 P2 C23 107.0(3) . . ?
N2 P2 Rh1 52.00(14) . . ?
C1 P2 Rh1 43.94(16) . . ?
C17 P2 Rh1 124.14(18) . . ?
C23 P2 Rh1 127.99(18) . . ?
N3 P6 C96 103.2(2) . . ?
N3 P6 C90 114.7(3) . . ?
C96 P6 C90 103.8(3) . . ?
N3 P6 Rh2 115.9(2) . . ?
C96 P6 Rh2 114.44(19) . . ?
C90 P6 Rh2 104.56(18) . . ?
O2 P4 C65 102.3(2) . . ?
O2 P4 C59 100.6(2) . . ?
C65 P4 C59 107.8(3) . . ?
O2 P4 Rh2 104.75(14) . . ?
C65 P4 Rh2 111.57(18) . . ?
C59 P4 Rh2 126.6(2) . . ?
C2 O1 P1 112.5(3) . . ?
C56 O2 P4 113.0(3) . . ?
C29 N2 P2 125.0(4) . . ?
C29 N2 Rh1 141.0(3) . . ?
P2 N2 Rh1 93.90(18) . . ?
C83 N4 P5 124.5(3) . . ?
C83 N4 Rh2 141.5(3) . . ?
P5 N4 Rh2 93.92(19) . . ?
C102 N3 P6 132.1(4) . . ?
C48 N1 P3 130.0(4) . . ?
C1 C2 O1 118.0(4) . . ?
C1 C2 C3 129.7(5) . . ?
O1 C2 C3 112.4(4) . . ?
C38 C37 C36 120.7(5) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C16 C11 C12 112.1(5) . . ?
C16 C11 P1 115.1(3) . . ?
C12 C11 P1 112.3(4) . . ?
C16 C11 H11 105.4 . . ?
C12 C11 H11 105.4 . . ?
P1 C11 H11 105.4 . . ?
C37 C36 C41 118.8(5) . . ?
C37 C36 P3 120.8(4) . . ?
C41 C36 P3 120.4(4) . . ?
C2 C1 P2 136.8(4) . . ?
C2 C1 Rh1 121.0(4) . . ?
P2 C1 Rh1 99.3(2) . . ?
C84 C83 C88 117.5(5) . . ?
C84 C83 N4 123.5(5) . . ?
C88 C83 N4 118.9(5) . . ?
C82 C77 C78 119.4(5) . . ?
C82 C77 P5 120.5(4) . . ?
C78 C77 P5 119.7(4) . . ?
C28 C23 C24 118.6(5) . . ?
C28 C23 P2 116.5(4) . . ?
C24 C23 P2 124.7(4) . . ?
C72 C71 C76 118.7(5) . . ?
C72 C71 P5 116.8(4) . . ?
C76 C71 P5 124.5(4) . . ?
C56 C55 P5 136.7(4) . . ?
C56 C55 Rh2 121.4(4) . . ?
P5 C55 Rh2 99.5(2) . . ?
C30 C29 C34 117.5(5) . . ?
C30 C29 N2 123.4(5) . . ?
C34 C29 N2 119.1(5) . . ?
C55 C56 O2 117.7(4) . . ?
C55 C56 C57 130.3(5) . . ?
O2 C56 C57 111.9(4) . . ?
C43 C42 C47 117.9(5) . . ?
C43 C42 P3 123.5(4) . . ?
C47 C42 P3 118.3(4) . . ?
C95 C90 C91 118.4(6) . . ?
C95 C90 P6 119.1(5) . . ?
C91 C90 P6 122.0(4) . . ?
C81 C82 C77 120.2(5) . . ?
C81 C82 H82 119.9 . . ?
C77 C82 H82 119.9 . . ?
C22 C17 C18 119.7(5) . . ?
C22 C17 P2 120.4(4) . . ?
C18 C17 P2 119.8(5) . . ?
C15 C16 C11 110.2(4) . . ?
C15 C16 H16A 109.6 . . ?
C11 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C11 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C100 C101 C96 120.3(5) . . ?
C100 C101 H101 119.8 . . ?
C96 C101 H101 119.8 . . ?
C85 C84 C83 120.7(5) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C97 C96 C101 118.3(5) . . ?
C97 C96 P6 120.4(4) . . ?
C101 C96 P6 121.2(4) . . ?
C103 C102 N3 125.5(6) . . ?
C103 C102 C107 114.9(5) . . ?
N3 C102 C107 119.6(5) . . ?
C60 C59 C64 112.3(5) . . ?
C60 C59 P4 114.5(4) . . ?
C64 C59 P4 112.2(4) . . ?
C60 C59 H59 105.6 . . ?
C64 C59 H59 105.6 . . ?
P4 C59 H59 105.6 . . ?
C53 C48 C49 116.7(5) . . ?
C53 C48 N1 123.1(5) . . ?
C49 C48 N1 120.1(5) . . ?
C27 C28 C23 120.6(5) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C98 C97 C96 120.7(6) . . ?
C98 C97 H97 119.6 . . ?
C96 C97 H97 119.6 . . ?
C94 C95 C90 121.0(6) . . ?
C94 C95 H95 119.5 . . ?
C90 C95 H95 119.5 . . ?
C87 C88 C83 120.4(5) . . ?
C87 C88 H88 119.8 . . ?
C83 C88 H88 119.8 . . ?
C90 C91 C92 121.0(5) . . ?
C90 C91 H91 119.5 . . ?
C92 C91 H91 119.5 . . ?
C13 C12 C11 109.8(5) . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C2 C3 C4 114.1(5) . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C17 C22 C21 120.3(6) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C6 C5 C10 110.9(5) . . ?
C6 C5 P1 111.5(4) . . ?
C10 C5 P1 112.5(4) . . ?
C6 C5 H5 107.2 . . ?
C10 C5 H5 107.2 . . ?
P1 C5 H5 107.2 . . ?
C79 C78 C77 120.4(6) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C70 C65 C66 109.1(5) . . ?
C70 C65 P4 112.0(4) . . ?
C66 C65 P4 114.0(4) . . ?
C70 C65 H65 107.1 . . ?
C66 C65 H65 107.1 . . ?
P4 C65 H65 107.1 . . ?
C71 C76 C75 120.0(6) . . ?
C71 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C29 C34 C33 120.1(6) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C42 C43 C44 121.5(5) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C85 C86 C87 116.4(5) . . ?
C85 C86 C89 121.5(6) . . ?
C87 C86 C89 122.1(6) . . ?
C99 C100 C101 121.0(6) . . ?
C99 C100 H100 119.5 . . ?
C101 C100 H100 119.5 . . ?
C25 C26 C27 119.5(6) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C29 C30 C31 120.9(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C9 C10 C5 111.2(5) . . ?
C9 C10 H10A 109.4 . . ?
C5 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C5 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C13 C14 111.5(4) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C16 C15 C14 110.8(5) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C36 C41 C40 120.0(5) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C69 C70 C65 111.5(5) . . ?
C69 C70 H70A 109.3 . . ?
C65 C70 H70A 109.3 . . ?
C69 C70 H70B 109.3 . . ?
C65 C70 H70B 109.3 . . ?
H70A C70 H70B 108.0 . . ?
C50 C49 C48 120.5(5) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C82 C81 C80 119.8(6) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C56 C57 C58 111.1(5) . . ?
C56 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
C56 C57 H57B 109.4 . . ?
C58 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C37 C38 C39 120.6(6) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C88 C87 C86 122.5(5) . . ?
C88 C87 H87 118.7 . . ?
C86 C87 H87 118.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C73 C72 C71 121.0(6) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C61 C60 C59 109.2(5) . . ?
C61 C60 H60A 109.8 . . ?
C59 C60 H60A 109.8 . . ?
C61 C60 H60B 109.8 . . ?
C59 C60 H60B 109.8 . . ?
H60A C60 H60B 108.3 . . ?
C74 C75 C76 120.0(6) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C24 C25 C26 120.8(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C43 C44 C45 118.9(6) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C86 C85 C84 122.5(6) . . ?
C86 C85 H85 118.8 . . ?
C84 C85 H85 118.8 . . ?
C17 C18 C19 119.8(6) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C63 C64 C59 109.6(5) . . ?
C63 C64 H64A 109.7 . . ?
C59 C64 H64A 109.7 . . ?
C63 C64 H64B 109.7 . . ?
C59 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C28 C27 C26 120.5(6) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C22 C21 C20 119.8(6) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C75 C74 C73 120.1(6) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C104 C105 C106 116.4(6) . . ?
C104 C105 C108 122.1(6) . . ?
C106 C105 C108 121.4(6) . . ?
C39 C40 C41 120.2(5) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C31 C32 C33 116.6(6) . . ?
C31 C32 C35 121.1(7) . . ?
C33 C32 C35 122.2(7) . . ?
C97 C98 C99 120.4(6) . . ?
C97 C98 H98 119.8 . . ?
C99 C98 H98 119.8 . . ?
C7 C6 C5 111.3(5) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C32 C33 C34 122.7(6) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C46 C47 C42 121.1(6) . . ?
C46 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
C100 C99 C98 119.2(5) . . ?
C100 C99 H99 120.4 . . ?
C98 C99 H99 120.4 . . ?
C52 C51 C50 117.9(6) . . ?
C52 C51 C54 122.1(6) . . ?
C50 C51 C54 120.0(6) . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C32 C31 C30 122.1(6) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C94 C93 C92 120.1(6) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
C93 C92 C91 118.9(6) . . ?
C93 C92 H92 120.5 . . ?
C91 C92 H92 120.5 . . ?
C13 C14 C15 111.1(5) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C80 C79 C78 119.2(5) . . ?
C80 C79 H79 120.4 . . ?
C78 C79 H79 120.4 . . ?
C95 C94 C93 120.5(6) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C51 C50 C49 122.1(6) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C48 C53 C52 121.4(6) . . ?
C48 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C47 C46 C45 120.8(6) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C61 C62 C63 111.4(5) . . ?
C61 C62 H62A 109.4 . . ?
C63 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
C63 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C79 C80 C81 120.9(6) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 H80 119.6 . . ?
C67 C66 C65 111.2(5) . . ?
C67 C66 H66A 109.4 . . ?
C65 C66 H66A 109.4 . . ?
C67 C66 H66B 109.4 . . ?
C65 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C62 C61 C60 112.1(5) . . ?
C62 C61 H61A 109.2 . . ?
C60 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
C60 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C66 C67 C68 111.3(5) . . ?
C66 C67 H67A 109.4 . . ?
C68 C67 H67A 109.4 . . ?
C66 C67 H67B 109.4 . . ?
C68 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C68 C69 C70 111.7(5) . . ?
C68 C69 H69A 109.3 . . ?
C70 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
C70 C69 H69B 109.3 . . ?
H69A C69 H69B 107.9 . . ?
C6 C7 C8 110.2(6) . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C72 C73 C74 120.1(6) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C46 C45 C44 119.8(6) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C51 C52 C53 121.2(6) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C102 C103 C104 122.4(7) . . ?
C102 C103 H103 118.8 . . ?
C104 C103 H103 118.8 . . ?
C64 C63 C62 111.0(6) . . ?
C64 C63 H63A 109.4 . . ?
C62 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C62 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C20 C19 C18 119.7(6) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C105 C104 C103 123.3(7) . . ?
C105 C104 H104 118.3 . . ?
C103 C104 H104 118.3 . . ?
C8 C9 C10 111.6(6) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C69 C68 C67 111.0(6) . . ?
C69 C68 H68A 109.4 . . ?
C67 C68 H68A 109.4 . . ?
C69 C68 H68B 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C9 C8 C7 110.4(6) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C19 C20 C21 120.6(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C106 C107 C102 121.3(7) . . ?
C106 C107 H107 119.3 . . ?
C102 C107 H107 119.3 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C107 C106 C105 121.5(7) . . ?
C107 C106 H106 119.2 . . ?
C105 C106 H106 119.2 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C105 C108 H10C 109.5 . . ?
C105 C108 H10D 109.5 . . ?
H10C C108 H10D 109.5 . . ?
C105 C108 H10E 109.5 . . ?
H10C C108 H10E 109.5 . . ?
H10D C108 H10E 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
C5 P1 O1 C2 97.0(4) . . . . ?
C11 P1 O1 C2 -152.1(4) . . . . ?
Rh1 P1 O1 C2 -19.3(4) . . . . ?
C65 P4 O2 C56 -98.3(4) . . . . ?
C59 P4 O2 C56 150.7(4) . . . . ?
Rh2 P4 O2 C56 18.2(4) . . . . ?
C1 P2 N2 C29 -173.8(5) . . . . ?
C17 P2 N2 C29 68.2(5) . . . . ?
C23 P2 N2 C29 -57.5(5) . . . . ?
Rh1 P2 N2 C29 -176.9(5) . . . . ?
C1 P2 N2 Rh1 3.1(2) . . . . ?
C17 P2 N2 Rh1 -114.9(2) . . . . ?
C23 P2 N2 Rh1 119.4(2) . . . . ?
C55 P5 N4 C83 175.3(5) . . . . ?
C77 P5 N4 C83 -68.4(5) . . . . ?
C71 P5 N4 C83 58.0(5) . . . . ?
Rh2 P5 N4 C83 177.4(5) . . . . ?
C55 P5 N4 Rh2 -2.1(2) . . . . ?
C77 P5 N4 Rh2 114.2(2) . . . . ?
C71 P5 N4 Rh2 -119.4(2) . . . . ?
C96 P6 N3 C102 -159.3(6) . . . . ?
C90 P6 N3 C102 -47.2(7) . . . . ?
Rh2 P6 N3 C102 74.8(6) . . . . ?
C36 P3 N1 C48 158.7(5) . . . . ?
C42 P3 N1 C48 43.7(6) . . . . ?
Rh1 P3 N1 C48 -76.4(5) . . . . ?
P1 O1 C2 C1 20.0(6) . . . . ?
P1 O1 C2 C3 -160.7(4) . . . . ?
O1 P1 C11 C16 -16.2(5) . . . . ?
C5 P1 C11 C16 91.3(5) . . . . ?
Rh1 P1 C11 C16 -135.2(4) . . . . ?
O1 P1 C11 C12 -146.2(4) . . . . ?
C5 P1 C11 C12 -38.7(5) . . . . ?
Rh1 P1 C11 C12 94.9(4) . . . . ?
C38 C37 C36 C41 -1.2(9) . . . . ?
C38 C37 C36 P3 179.1(5) . . . . ?
N1 P3 C36 C37 9.4(6) . . . . ?
C42 P3 C36 C37 129.8(5) . . . . ?
Rh1 P3 C36 C37 -118.7(5) . . . . ?
N1 P3 C36 C41 -170.3(5) . . . . ?
C42 P3 C36 C41 -49.9(5) . . . . ?
Rh1 P3 C36 C41 61.7(5) . . . . ?
O1 C2 C1 P2 -166.1(4) . . . . ?
C3 C2 C1 P2 14.7(11) . . . . ?
O1 C2 C1 Rh1 -10.0(7) . . . . ?
C3 C2 C1 Rh1 170.8(5) . . . . ?
N2 P2 C1 C2 155.9(6) . . . . ?
C17 P2 C1 C2 -84.0(7) . . . . ?
C23 P2 C1 C2 35.6(7) . . . . ?
Rh1 P2 C1 C2 159.3(8) . . . . ?
N2 P2 C1 Rh1 -3.5(3) . . . . ?
C17 P2 C1 Rh1 116.7(3) . . . . ?
C23 P2 C1 Rh1 -123.7(2) . . . . ?
P5 N4 C83 C84 0.0(8) . . . . ?
Rh2 N4 C83 C84 175.8(4) . . . . ?
P5 N4 C83 C88 -179.2(4) . . . . ?
Rh2 N4 C83 C88 -3.4(9) . . . . ?
N4 P5 C77 C82 2.9(5) . . . . ?
C55 P5 C77 C82 109.9(5) . . . . ?
C71 P5 C77 C82 -127.0(5) . . . . ?
Rh2 P5 C77 C82 62.3(5) . . . . ?
N4 P5 C77 C78 -170.1(4) . . . . ?
C55 P5 C77 C78 -63.1(5) . . . . ?
C71 P5 C77 C78 60.0(5) . . . . ?
Rh2 P5 C77 C78 -110.7(4) . . . . ?
N2 P2 C23 C28 -46.8(5) . . . . ?
C1 P2 C23 C28 60.8(5) . . . . ?
C17 P2 C23 C28 -176.5(4) . . . . ?
Rh1 P2 C23 C28 13.7(5) . . . . ?
N2 P2 C23 C24 137.8(5) . . . . ?
C1 P2 C23 C24 -114.6(5) . . . . ?
C17 P2 C23 C24 8.0(6) . . . . ?
Rh1 P2 C23 C24 -161.7(4) . . . . ?
N4 P5 C71 C72 51.8(5) . . . . ?
C55 P5 C71 C72 -55.7(5) . . . . ?
C77 P5 C71 C72 -178.2(5) . . . . ?
Rh2 P5 C71 C72 -8.0(6) . . . . ?
N4 P5 C71 C76 -129.2(5) . . . . ?
C55 P5 C71 C76 123.3(5) . . . . ?
C77 P5 C71 C76 0.8(6) . . . . ?
Rh2 P5 C71 C76 171.0(4) . . . . ?
N4 P5 C55 C56 -158.7(6) . . . . ?
C77 P5 C55 C56 81.7(7) . . . . ?
C71 P5 C55 C56 -39.0(7) . . . . ?
Rh2 P5 C55 C56 -161.2(8) . . . . ?
N4 P5 C55 Rh2 2.4(3) . . . . ?
C77 P5 C55 Rh2 -117.1(2) . . . . ?
C71 P5 C55 Rh2 122.1(2) . . . . ?
P2 N2 C29 C30 4.6(8) . . . . ?
Rh1 N2 C29 C30 -170.4(4) . . . . ?
P2 N2 C29 C34 -176.8(4) . . . . ?
Rh1 N2 C29 C34 8.1(9) . . . . ?
P5 C55 C56 O2 167.6(4) . . . . ?
Rh2 C55 C56 O2 9.5(7) . . . . ?
P5 C55 C56 C57 -14.2(10) . . . . ?
Rh2 C55 C56 C57 -172.3(5) . . . . ?
P4 O2 C56 C55 -18.8(6) . . . . ?
P4 O2 C56 C57 162.7(4) . . . . ?
N1 P3 C42 C43 96.1(5) . . . . ?
C36 P3 C42 C43 -17.5(5) . . . . ?
Rh1 P3 C42 C43 -135.8(4) . . . . ?
N1 P3 C42 C47 -77.1(5) . . . . ?
C36 P3 C42 C47 169.3(5) . . . . ?
Rh1 P3 C42 C47 51.0(5) . . . . ?
N3 P6 C90 C95 81.0(5) . . . . ?
C96 P6 C90 C95 -167.2(4) . . . . ?
Rh2 P6 C90 C95 -46.9(5) . . . . ?
N3 P6 C90 C91 -90.7(5) . . . . ?
C96 P6 C90 C91 21.0(5) . . . . ?
Rh2 P6 C90 C91 141.3(4) . . . . ?
C78 C77 C82 C81 -0.6(8) . . . . ?
P5 C77 C82 C81 -173.6(5) . . . . ?
N2 P2 C17 C22 -9.4(5) . . . . ?
C1 P2 C17 C22 -117.7(5) . . . . ?
C23 P2 C17 C22 120.6(5) . . . . ?
Rh1 P2 C17 C22 -69.2(5) . . . . ?
N2 P2 C17 C18 168.2(4) . . . . ?
C1 P2 C17 C18 59.9(5) . . . . ?
C23 P2 C17 C18 -61.8(5) . . . . ?
Rh1 P2 C17 C18 108.4(4) . . . . ?
C12 C11 C16 C15 -56.9(7) . . . . ?
P1 C11 C16 C15 173.1(4) . . . . ?
C88 C83 C84 C85 1.2(8) . . . . ?
N4 C83 C84 C85 -178.0(5) . . . . ?
C100 C101 C96 C97 1.8(9) . . . . ?
C100 C101 C96 P6 -175.7(4) . . . . ?
N3 P6 C96 C97 -5.3(6) . . . . ?
C90 P6 C96 C97 -125.2(5) . . . . ?
Rh2 P6 C96 C97 121.5(5) . . . . ?
N3 P6 C96 C101 172.1(5) . . . . ?
C90 P6 C96 C101 52.2(5) . . . . ?
Rh2 P6 C96 C101 -61.1(5) . . . . ?
P6 N3 C102 C103 50.3(9) . . . . ?
P6 N3 C102 C107 -129.0(6) . . . . ?
O2 P4 C59 C60 15.1(5) . . . . ?
C65 P4 C59 C60 -91.6(5) . . . . ?
Rh2 P4 C59 C60 132.5(4) . . . . ?
O2 P4 C59 C64 144.7(4) . . . . ?
C65 P4 C59 C64 38.1(5) . . . . ?
Rh2 P4 C59 C64 -97.8(5) . . . . ?
P3 N1 C48 C53 -61.8(8) . . . . ?
P3 N1 C48 C49 119.4(6) . . . . ?
C24 C23 C28 C27 2.4(9) . . . . ?
P2 C23 C28 C27 -173.3(5) . . . . ?
C101 C96 C97 C98 -0.2(9) . . . . ?
P6 C96 C97 C98 177.3(5) . . . . ?
C91 C90 C95 C94 -2.4(9) . . . . ?
P6 C90 C95 C94 -174.5(5) . . . . ?
C84 C83 C88 C87 0.3(8) . . . . ?
N4 C83 C88 C87 179.5(5) . . . . ?
C95 C90 C91 C92 2.4(8) . . . . ?
P6 C90 C91 C92 174.3(4) . . . . ?
C16 C11 C12 C13 56.5(6) . . . . ?
P1 C11 C12 C13 -172.1(4) . . . . ?
C1 C2 C3 C4 -119.8(7) . . . . ?
O1 C2 C3 C4 61.0(6) . . . . ?
C18 C17 C22 C21 1.8(8) . . . . ?
P2 C17 C22 C21 179.4(4) . . . . ?
O1 P1 C5 C6 -77.4(4) . . . . ?
C11 P1 C5 C6 174.6(4) . . . . ?
Rh1 P1 C5 C6 33.8(4) . . . . ?
O1 P1 C5 C10 48.0(4) . . . . ?
C11 P1 C5 C10 -60.0(4) . . . . ?
Rh1 P1 C5 C10 159.2(3) . . . . ?
C82 C77 C78 C79 -0.8(9) . . . . ?
P5 C77 C78 C79 172.3(5) . . . . ?
O2 P4 C65 C70 76.5(4) . . . . ?
C59 P4 C65 C70 -178.1(4) . . . . ?
Rh2 P4 C65 C70 -35.0(5) . . . . ?
O2 P4 C65 C66 -48.0(4) . . . . ?
C59 P4 C65 C66 57.4(5) . . . . ?
Rh2 P4 C65 C66 -159.5(4) . . . . ?
C72 C71 C76 C75 0.7(9) . . . . ?
P5 C71 C76 C75 -178.3(5) . . . . ?
C30 C29 C34 C33 -1.5(9) . . . . ?
N2 C29 C34 C33 179.8(5) . . . . ?
C47 C42 C43 C44 -2.4(8) . . . . ?
P3 C42 C43 C44 -175.6(5) . . . . ?
C96 C101 C100 C99 -2.3(9) . . . . ?
C34 C29 C30 C31 0.4(8) . . . . ?
N2 C29 C30 C31 179.0(5) . . . . ?
C6 C5 C10 C9 -53.8(6) . . . . ?
P1 C5 C10 C9 -179.5(4) . . . . ?
C11 C12 C13 C14 -55.8(7) . . . . ?
C11 C16 C15 C14 56.0(7) . . . . ?
C37 C36 C41 C40 0.8(9) . . . . ?
P3 C36 C41 C40 -179.6(5) . . . . ?
C66 C65 C70 C69 -56.8(7) . . . . ?
P4 C65 C70 C69 176.0(4) . . . . ?
C53 C48 C49 C50 1.4(8) . . . . ?
N1 C48 C49 C50 -179.8(5) . . . . ?
C77 C82 C81 C80 0.7(9) . . . . ?
C55 C56 C57 C58 -110.9(7) . . . . ?
O2 C56 C57 C58 67.3(6) . . . . ?
C36 C37 C38 C39 0.2(10) . . . . ?
C83 C88 C87 C86 -1.8(9) . . . . ?
C85 C86 C87 C88 1.7(9) . . . . ?
C89 C86 C87 C88 -179.9(6) . . . . ?
C76 C71 C72 C73 -0.7(9) . . . . ?
P5 C71 C72 C73 178.3(5) . . . . ?
C64 C59 C60 C61 55.5(7) . . . . ?
P4 C59 C60 C61 -175.0(5) . . . . ?
C71 C76 C75 C74 0.0(10) . . . . ?
C27 C26 C25 C24 2.0(10) . . . . ?
C42 C43 C44 C45 0.8(9) . . . . ?
C87 C86 C85 C84 -0.2(9) . . . . ?
C89 C86 C85 C84 -178.6(6) . . . . ?
C83 C84 C85 C86 -1.3(9) . . . . ?
C22 C17 C18 C19 -2.0(9) . . . . ?
P2 C17 C18 C19 -179.6(5) . . . . ?
C60 C59 C64 C63 -56.3(7) . . . . ?
P4 C59 C64 C63 172.9(5) . . . . ?
C26 C25 C24 C23 -1.3(10) . . . . ?
C28 C23 C24 C25 -0.9(9) . . . . ?
P2 C23 C24 C25 174.4(5) . . . . ?
C23 C28 C27 C26 -1.7(9) . . . . ?
C25 C26 C27 C28 -0.6(10) . . . . ?
C17 C22 C21 C20 -0.3(9) . . . . ?
C76 C75 C74 C73 -0.7(10) . . . . ?
C36 C41 C40 C39 0.8(10) . . . . ?
C96 C97 C98 C99 -0.9(10) . . . . ?
C10 C5 C6 C7 55.3(6) . . . . ?
P1 C5 C6 C7 -178.4(4) . . . . ?
C31 C32 C33 C34 -0.8(10) . . . . ?
C35 C32 C33 C34 -179.1(7) . . . . ?
C29 C34 C33 C32 1.8(10) . . . . ?
C43 C42 C47 C46 2.1(9) . . . . ?
P3 C42 C47 C46 175.7(5) . . . . ?
C101 C100 C99 C98 1.1(10) . . . . ?
C97 C98 C99 C100 0.5(10) . . . . ?
C41 C40 C39 C38 -1.8(10) . . . . ?
C37 C38 C39 C40 1.4(11) . . . . ?
C33 C32 C31 C30 -0.4(10) . . . . ?
C35 C32 C31 C30 177.9(6) . . . . ?
C29 C30 C31 C32 0.6(9) . . . . ?
C94 C93 C92 C91 0.1(9) . . . . ?
C90 C91 C92 C93 -1.3(9) . . . . ?
C12 C13 C14 C15 56.5(7) . . . . ?
C16 C15 C14 C13 -56.2(7) . . . . ?
C77 C78 C79 C80 2.0(10) . . . . ?
C90 C95 C94 C93 1.3(10) . . . . ?
C92 C93 C94 C95 -0.1(10) . . . . ?
C52 C51 C50 C49 -1.6(9) . . . . ?
C54 C51 C50 C49 176.6(6) . . . . ?
C48 C49 C50 C51 -0.7(9) . . . . ?
C49 C48 C53 C52 0.1(9) . . . . ?
N1 C48 C53 C52 -178.7(6) . . . . ?
C42 C47 C46 C45 -0.2(10) . . . . ?
C78 C79 C80 C81 -1.8(11) . . . . ?
C82 C81 C80 C79 0.4(10) . . . . ?
C70 C65 C66 C67 57.1(7) . . . . ?
P4 C65 C66 C67 -176.9(4) . . . . ?
C63 C62 C61 C60 57.1(7) . . . . ?
C59 C60 C61 C62 -55.6(7) . . . . ?
C65 C66 C67 C68 -56.8(8) . . . . ?
C65 C70 C69 C68 56.4(7) . . . . ?
C5 C6 C7 C8 -57.6(7) . . . . ?
C71 C72 C73 C74 0.0(11) . . . . ?
C75 C74 C73 C72 0.7(11) . . . . ?
C47 C46 C45 C44 -1.5(11) . . . . ?
C43 C44 C45 C46 1.1(10) . . . . ?
C50 C51 C52 C53 3.2(10) . . . . ?
C54 C51 C52 C53 -175.0(6) . . . . ?
C48 C53 C52 C51 -2.5(10) . . . . ?
N3 C102 C103 C104 176.8(6) . . . . ?
C107 C102 C103 C104 -3.9(10) . . . . ?
C59 C64 C63 C62 55.8(8) . . . . ?
C61 C62 C63 C64 -57.1(8) . . . . ?
C17 C18 C19 C20 0.8(9) . . . . ?
C106 C105 C104 C103 1.8(11) . . . . ?
C108 C105 C104 C103 179.8(7) . . . . ?
C102 C103 C104 C105 1.5(12) . . . . ?
C5 C10 C9 C8 55.1(7) . . . . ?
C70 C69 C68 C67 -54.5(8) . . . . ?
C66 C67 C68 C69 54.8(8) . . . . ?
C10 C9 C8 C7 -57.3(8) . . . . ?
C6 C7 C8 C9 58.0(8) . . . . ?
C18 C19 C20 C21 0.7(10) . . . . ?
C22 C21 C20 C19 -1.0(10) . . . . ?
C103 C102 C107 C106 3.1(11) . . . . ?
N3 C102 C107 C106 -177.6(7) . . . . ?
C102 C107 C106 C105 0.1(12) . . . . ?
C104 C105 C106 C107 -2.5(11) . . . . ?
C108 C105 C106 C107 179.5(7) . . . . ?

_refine_diff_density_max         1.031
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.107




####################################################################### 
# 
# 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_SL-198
_database_code_depnum_ccdc_archive 'CCDC 2220835'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2022-11-19 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H65 Cl N2 O P3 Rh'
_chemical_formula_weight         1001.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.69260(10)
_cell_length_b                   14.4062(2)
_cell_length_c                   16.2053(2)
_cell_angle_alpha                105.0020(10)
_cell_angle_beta                 95.7050(10)
_cell_angle_gamma                98.0360(10)
_cell_volume                     2584.42(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    42800
_cell_measurement_theta_max      30.6720
_cell_measurement_theta_min      2.4030

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    0.514
_shelx_estimated_absorpt_T_min   0.552
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77778
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.240
_diffrn_reflns_theta_max         30.588
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14248
_reflns_number_gt                11948
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2019 (Sheldrick, 2019)'
_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)+(0.0461P)²+0.9766P] 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         14248
_refine_ls_number_parameters     675
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.53949(2) 0.59764(2) 0.28127(2) 0.02003(4) Uani 1 1 d . . . . .
Cl1 Cl 0.33750(3) 0.54427(3) 0.22882(3) 0.02688(9) Uani 1 1 d . . . . .
P1 P 0.53774(3) 0.74957(3) 0.29903(2) 0.02041(8) Uani 1 1 d . . . . .
P2 P 0.76925(3) 0.70865(3) 0.27550(2) 0.01900(8) Uani 1 1 d . . . . .
P3 P 0.72109(3) 0.50180(3) 0.30602(2) 0.01998(8) Uani 1 1 d . . . . .
N1 N 0.67979(11) 0.79086(10) 0.28034(8) 0.0210(3) Uani 1 1 d . . . . .
N2 N 0.59378(12) 0.45845(10) 0.25375(9) 0.0230(3) Uani 1 1 d . . . . .
C1 C 0.71855(13) 0.62955(12) 0.33326(10) 0.0204(3) Uani 1 1 d . . . . .
C2 C 0.52581(14) 0.83272(12) 0.40519(10) 0.0217(3) Uani 1 1 d . . . . .
H2 H 0.531100 0.900996 0.400462 0.026 Uiso 1 1 calc R U . . .
C3 C 0.62124(17) 0.82909(15) 0.47531(10) 0.0321(4) Uani 1 1 d . . . . .
H3A H 0.698299 0.854348 0.461869 0.038 Uiso 1 1 calc R U . . .
H3B H 0.620563 0.760515 0.476058 0.038 Uiso 1 1 calc R U . . .
C4 C 0.60365(18) 0.88979(17) 0.56464(11) 0.0383(5) Uani 1 1 d . . . . .
H4A H 0.665825 0.885064 0.608768 0.046 Uiso 1 1 calc R U . . .
H4B H 0.609272 0.959169 0.565226 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4845(2) 0.85324(17) 0.58650(13) 0.0460(6) Uani 1 1 d . . . . .
H5A H 0.481472 0.785676 0.590849 0.055 Uiso 1 1 calc R U . . .
H5B H 0.473086 0.894787 0.643112 0.055 Uiso 1 1 calc R U . . .
C6 C 0.38810(18) 0.85552(16) 0.51820(13) 0.0408(5) Uani 1 1 d . . . . .
H6A H 0.385024 0.924139 0.519272 0.049 Uiso 1 1 calc R U . . .
H6B H 0.312462 0.827047 0.531573 0.049 Uiso 1 1 calc R U . . .
C7 C 0.40574(17) 0.79887(15) 0.42760(13) 0.0393(5) Uani 1 1 d . . . . .
H7A H 0.396838 0.728509 0.423978 0.047 Uiso 1 1 calc R U . . .
H7B H 0.344562 0.807385 0.384692 0.047 Uiso 1 1 calc R U . . .
C14 C 0.71636(14) 0.88175(12) 0.26093(10) 0.0220(3) Uani 1 1 d . . . . .
C15 C 0.73066(15) 0.88226(13) 0.17678(10) 0.0271(3) Uani 1 1 d . . . . .
H15 H 0.715253 0.822784 0.131973 0.032 Uiso 1 1 calc R U . . .
C16 C 0.76726(16) 0.96921(14) 0.15834(11) 0.0303(4) Uani 1 1 d . . . . .
H16 H 0.777415 0.968304 0.100716 0.036 Uiso 1 1 calc R U . . .
C17 C 0.78966(15) 1.05813(13) 0.22194(12) 0.0287(4) Uani 1 1 d . . . . .
C18 C 0.77324(15) 1.05670(13) 0.30559(12) 0.0287(4) Uani 1 1 d . . . . .
H18 H 0.786114 1.116432 0.349980 0.034 Uiso 1 1 calc R U . . .
C19 C 0.73848(14) 0.96992(13) 0.32546(10) 0.0250(3) Uani 1 1 d . . . . .
H19 H 0.729731 0.970621 0.383261 0.030 Uiso 1 1 calc R U . . .
C20 C 0.83116(19) 1.15219(15) 0.20092(15) 0.0404(5) Uani 1 1 d . . . . .
H20A H 0.823982 1.207548 0.249007 0.061 Uiso 1 1 calc R U . . .
H20B H 0.783460 1.154626 0.148505 0.061 Uiso 1 1 calc R U . . .
H20C H 0.912985 1.155491 0.191576 0.061 Uiso 1 1 calc R U . . .
C21 C 0.90892(13) 0.78482(12) 0.32637(10) 0.0234(3) Uani 1 1 d . . . . .
C22 C 0.97175(15) 0.84700(14) 0.28688(12) 0.0312(4) Uani 1 1 d . . . . .
H22 H 0.946320 0.844530 0.228697 0.037 Uiso 1 1 calc R U . . .
C23 C 1.07074(17) 0.91223(15) 0.33166(14) 0.0395(5) Uani 1 1 d . . . . .
H23 H 1.112587 0.954130 0.304160 0.047 Uiso 1 1 calc R U . . .
C24 C 1.10816(18) 0.91622(17) 0.41567(15) 0.0464(5) Uani 1 1 d . . . . .
H24 H 1.175720 0.961154 0.446343 0.056 Uiso 1 1 calc R U . . .
C25 C 1.04805(19) 0.85522(19) 0.45571(14) 0.0497(6) Uani 1 1 d . . . . .
H25 H 1.074324 0.858217 0.513884 0.060 Uiso 1 1 calc R U . . .
C26 C 0.94880(16) 0.78914(15) 0.41106(12) 0.0338(4) Uani 1 1 d . . . . .
H26 H 0.908224 0.746806 0.438798 0.041 Uiso 1 1 calc R U . . .
C27 C 0.78546(14) 0.64497(12) 0.16714(10) 0.0218(3) Uani 1 1 d . . . . .
C28 C 0.68561(15) 0.59743(12) 0.10822(10) 0.0235(3) Uani 1 1 d . . . . .
H28 H 0.610453 0.600944 0.125073 0.028 Uiso 1 1 calc R U . . .
C29 C 0.69623(16) 0.54523(13) 0.02532(10) 0.0278(4) Uani 1 1 d . . . . .
H29 H 0.628273 0.513247 -0.014546 0.033 Uiso 1 1 calc R U . . .
C30 C 0.80553(18) 0.53953(13) 0.00041(11) 0.0311(4) Uani 1 1 d . . . . .
H30 H 0.812423 0.504212 -0.056629 0.037 Uiso 1 1 calc R U . . .
C31 C 0.90487(17) 0.58533(14) 0.05865(11) 0.0322(4) Uani 1 1 d . . . . .
H31 H 0.979773 0.580688 0.041625 0.039 Uiso 1 1 calc R U . . .
C32 C 0.89532(15) 0.63803(13) 0.14186(11) 0.0269(3) Uani 1 1 d . . . . .
H32 H 0.963631 0.669353 0.181574 0.032 Uiso 1 1 calc R U . . .
C33 C 0.74624(15) 0.47028(13) 0.40719(10) 0.0254(3) Uani 1 1 d . . . . .
C34 C 0.83288(17) 0.41829(15) 0.42460(12) 0.0338(4) Uani 1 1 d . . . . .
H34 H 0.886246 0.402126 0.384796 0.041 Uiso 1 1 calc R U . . .
C35 C 0.8412(2) 0.38997(16) 0.50063(13) 0.0409(5) Uani 1 1 d . . . . .
H35 H 0.900441 0.354406 0.512495 0.049 Uiso 1 1 calc R U . . .
C36 C 0.76477(19) 0.41299(16) 0.55830(12) 0.0414(5) Uani 1 1 d . . . . .
H36 H 0.771585 0.393827 0.610185 0.050 Uiso 1 1 calc R U . . .
C37 C 0.67810(19) 0.46372(17) 0.54153(12) 0.0425(5) Uani 1 1 d . . . . .
H37 H 0.625006 0.479107 0.581709 0.051 Uiso 1 1 calc R U . . .
C38 C 0.66783(17) 0.49257(15) 0.46615(12) 0.0347(4) Uani 1 1 d . . . . .
H38 H 0.607645 0.527390 0.454658 0.042 Uiso 1 1 calc R U . . .
C39 C 0.83825(13) 0.46458(12) 0.24775(10) 0.0215(3) Uani 1 1 d . . . . .
C40 C 0.95403(15) 0.50408(14) 0.28283(11) 0.0292(4) Uani 1 1 d . . . . .
H40 H 0.971305 0.552205 0.336999 0.035 Uiso 1 1 calc R U . . .
C41 C 1.04409(15) 0.47347(15) 0.23908(12) 0.0335(4) Uani 1 1 d . . . . .
H41 H 1.122855 0.500452 0.263317 0.040 Uiso 1 1 calc R U . . .
C42 C 1.01906(16) 0.40350(14) 0.15999(12) 0.0305(4) Uani 1 1 d . . . . .
H42 H 1.080744 0.381247 0.130677 0.037 Uiso 1 1 calc R U . . .
C43 C 0.90454(16) 0.36606(13) 0.12369(11) 0.0276(3) Uani 1 1 d . . . . .
H43 H 0.887761 0.319437 0.068689 0.033 Uiso 1 1 calc R U . . .
C44 C 0.81354(14) 0.39621(12) 0.16722(10) 0.0231(3) Uani 1 1 d . . . . .
H44 H 0.734879 0.370224 0.142046 0.028 Uiso 1 1 calc R U . . .
C45 C 0.54349(13) 0.36148(12) 0.21121(10) 0.0230(3) Uani 1 1 d . . . . .
C46 C 0.45905(15) 0.34442(14) 0.13879(11) 0.0292(4) Uani 1 1 d . . . . .
H46 H 0.434080 0.397950 0.122514 0.035 Uiso 1 1 calc R U . . .
C47 C 0.41200(17) 0.25030(15) 0.09101(12) 0.0360(4) Uani 1 1 d . . . . .
H47 H 0.354886 0.240196 0.042135 0.043 Uiso 1 1 calc R U . . .
C48 C 0.44595(17) 0.16996(14) 0.11252(12) 0.0342(4) Uani 1 1 d . . . . .
C49 C 0.52746(17) 0.18727(14) 0.18552(12) 0.0329(4) Uani 1 1 d . . . . .
H49 H 0.551047 0.133535 0.202269 0.039 Uiso 1 1 calc R U . . .
C50 C 0.57521(15) 0.28145(13) 0.23454(11) 0.0285(4) Uani 1 1 d . . . . .
H50 H 0.630192 0.291256 0.284580 0.034 Uiso 1 1 calc R U . . .
C51 C 0.3958(2) 0.06755(17) 0.05883(16) 0.0509(6) Uani 1 1 d . . . . .
H51A H 0.439977 0.021661 0.077328 0.076 Uiso 1 1 calc R U . . .
H51B H 0.401013 0.062481 -0.002117 0.076 Uiso 1 1 calc R U . . .
H51C H 0.313916 0.051879 0.066366 0.076 Uiso 1 1 calc R U . . .
H1 H 0.7371(18) 0.6607(15) 0.3942(14) 0.031(5) Uiso 1 1 d . . . . .
C8A C 0.4319(4) 0.7769(3) 0.2215(3) 0.0210(8) Uani 0.705(4) 1 d . . P A 1
H8A H 0.354677 0.748087 0.233734 0.025 Uiso 0.705(4) 1 calc R U P A 1
C9A C 0.4217(2) 0.88381(18) 0.22930(15) 0.0267(6) Uani 0.705(4) 1 d . . P A 1
H9AA H 0.413628 0.917180 0.289517 0.032 Uiso 0.705(4) 1 calc R U P A 1
H9AB H 0.493239 0.917481 0.214500 0.032 Uiso 0.705(4) 1 calc R U P A 1
C10A C 0.3152(3) 0.8892(2) 0.1683(2) 0.0311(7) Uani 0.705(4) 1 d . . P A 1
H10A H 0.243191 0.861056 0.186813 0.037 Uiso 0.705(4) 1 calc R U P A 1
H10B H 0.311619 0.958352 0.171822 0.037 Uiso 0.705(4) 1 calc R U P A 1
C11A C 0.3208(3) 0.8341(2) 0.07525(18) 0.0346(7) Uani 0.705(4) 1 d . . P A 1
H11A H 0.249646 0.836824 0.037971 0.042 Uiso 0.705(4) 1 calc R U P A 1
H11B H 0.389051 0.865625 0.054985 0.042 Uiso 0.705(4) 1 calc R U P A 1
C12A C 0.3306(2) 0.7283(2) 0.06775(16) 0.0296(6) Uani 0.705(4) 1 d . . P A 1
H12A H 0.337495 0.694818 0.007317 0.036 Uiso 0.705(4) 1 calc R U P A 1
H12B H 0.258850 0.695166 0.082849 0.036 Uiso 0.705(4) 1 calc R U P A 1
C13A C 0.4364(7) 0.7204(4) 0.1273(5) 0.0217(11) Uani 0.705(4) 1 d . . P A 1
H13A H 0.508698 0.747208 0.108361 0.026 Uiso 0.705(4) 1 calc R U P A 1
H13B H 0.437834 0.650935 0.123616 0.026 Uiso 0.705(4) 1 calc R U P A 1
C8 C 0.4536(10) 0.8099(6) 0.2259(7) 0.0204(19) Uani 0.295(4) 1 d . . P A 2
H8 H 0.497689 0.876543 0.231998 0.024 Uiso 0.295(4) 1 calc R U P A 2
C9 C 0.3318(5) 0.8181(5) 0.2441(4) 0.0284(14) Uani 0.295(4) 1 d . . P A 2
H9A H 0.334215 0.861279 0.302980 0.034 Uiso 0.295(4) 1 calc R U P A 2
H9B H 0.288830 0.752886 0.241582 0.034 Uiso 0.295(4) 1 calc R U P A 2
C10 C 0.2684(7) 0.8593(7) 0.1786(5) 0.0324(17) Uani 0.295(4) 1 d . . P A 2
H10C H 0.307593 0.926652 0.184601 0.039 Uiso 0.295(4) 1 calc R U P A 2
H10D H 0.187140 0.861643 0.190116 0.039 Uiso 0.295(4) 1 calc R U P A 2
C11 C 0.2677(7) 0.7960(6) 0.0864(4) 0.0358(17) Uani 0.295(4) 1 d . . P A 2
H11C H 0.220619 0.730911 0.078702 0.043 Uiso 0.295(4) 1 calc R U P A 2
H11D H 0.230395 0.826382 0.044929 0.043 Uiso 0.295(4) 1 calc R U P A 2
C12 C 0.3882(6) 0.7842(5) 0.0668(3) 0.0279(15) Uani 0.295(4) 1 d . . P A 2
H12C H 0.432105 0.847911 0.066291 0.034 Uiso 0.295(4) 1 calc R U P A 2
H12D H 0.383331 0.738313 0.008850 0.034 Uiso 0.295(4) 1 calc R U P A 2
C13 C 0.4532(16) 0.7456(9) 0.1337(14) 0.021(3) Uani 0.295(4) 1 d . . P A 2
H13C H 0.534570 0.743991 0.122197 0.025 Uiso 0.295(4) 1 calc R U P A 2
H13D H 0.415397 0.678034 0.128672 0.025 Uiso 0.295(4) 1 calc R U P A 2
C90 C 0.8617(5) 0.7041(4) 0.6414(4) 0.0556(13) Uani 0.734(6) 1 d . . P B 3
H90A H 0.845749 0.661108 0.581560 0.067 Uiso 0.734(6) 1 calc R U P B 3
H90B H 0.923510 0.682899 0.674873 0.067 Uiso 0.734(6) 1 calc R U P B 3
C91 C 0.7530(8) 0.7067(8) 0.6836(7) 0.058(2) Uani 0.734(6) 1 d . . P B 3
H91A H 0.683732 0.700090 0.640714 0.070 Uiso 0.734(6) 1 calc R U P B 3
H91B H 0.740802 0.653552 0.711828 0.070 Uiso 0.734(6) 1 calc R U P B 3
C92 C 0.7738(4) 0.8014(3) 0.7469(3) 0.0622(12) Uani 0.734(6) 1 d . . P B 3
H92A H 0.699718 0.826817 0.752766 0.075 Uiso 0.734(6) 1 calc R U P B 3
H92B H 0.806496 0.795925 0.803806 0.075 Uiso 0.734(6) 1 calc R U P B 3
C93 C 0.8932(5) 0.8098(4) 0.6436(4) 0.0388(12) Uani 0.734(6) 1 d . . P B 3
H93A H 0.978712 0.827950 0.646634 0.047 Uiso 0.734(6) 1 calc R U P B 3
H93B H 0.854859 0.821477 0.590829 0.047 Uiso 0.734(6) 1 calc R U P B 3
O1A O 0.8549(3) 0.8659(2) 0.7173(2) 0.0518(9) Uani 0.734(6) 1 d . . P B 3
O1B O 0.9466(7) 0.7607(6) 0.6189(5) 0.057(3) Uani 0.266(6) 1 d . . P B 4
C90B C 0.8799(18) 0.6748(13) 0.6228(13) 0.067(5) Uani 0.266(6) 1 d . U P B 4
H90C H 0.927613 0.640412 0.654843 0.080 Uiso 0.266(6) 1 calc R U P B 4
H90D H 0.853030 0.631575 0.563695 0.080 Uiso 0.266(6) 1 calc R U P B 4
C91B C 0.771(3) 0.699(2) 0.670(2) 0.075(10) Uani 0.266(6) 1 d . . P B 4
H91C H 0.752863 0.658049 0.708695 0.090 Uiso 0.266(6) 1 calc R U P B 4
H91D H 0.700511 0.694979 0.628672 0.090 Uiso 0.266(6) 1 calc R U P B 4
C92B C 0.8271(12) 0.8114(15) 0.7225(8) 0.074(5) Uani 0.266(6) 1 d . . P B 4
H92C H 0.765872 0.851983 0.734799 0.088 Uiso 0.266(6) 1 calc R U P B 4
H92D H 0.875196 0.814695 0.777334 0.088 Uiso 0.266(6) 1 calc R U P B 4
C93B C 0.898(2) 0.8411(12) 0.6627(15) 0.061(6) Uani 0.266(6) 1 d . . P B 4
H93C H 0.849355 0.863578 0.620609 0.073 Uiso 0.266(6) 1 calc R U P B 4
H93D H 0.960859 0.895807 0.694303 0.073 Uiso 0.266(6) 1 calc R U P B 4


_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 2.1176(15) . ?
Rh1 P1 2.1357(5) . ?
Rh1 N2 2.1383(14) . ?
Rh1 Cl1 2.3762(4) . ?
Rh1 P3 2.7410(4) . ?
P1 N1 1.7667(14) . ?
P1 C8A 1.829(5) . ?
P1 C2 1.8552(15) . ?
P1 C8 1.915(12) . ?
P2 N1 1.6786(14) . ?
P2 C1 1.7320(17) . ?
P2 C27 1.8005(15) . ?
P2 C21 1.8204(16) . ?
P3 N2 1.5934(14) . ?
P3 C1 1.7833(17) . ?
P3 C39 1.8045(16) . ?
P3 C33 1.8186(17) . ?
N1 C14 1.442(2) . ?
N2 C45 1.401(2) . ?
C1 H1 0.96(2) . ?
C2 C3 1.528(2) . ?
C2 C7 1.530(2) . ?
C2 H2 1.0000 . ?
C3 C4 1.535(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.527(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.509(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.533(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C14 C15 1.392(2) . ?
C14 C19 1.393(2) . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 C20 1.509(3) . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.388(2) . ?
C21 C22 1.399(2) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.395(2) . ?
C27 C28 1.400(2) . ?
C28 C29 1.386(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.390(3) . ?
C33 C38 1.398(2) . ?
C34 C35 1.393(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.368(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.392(2) . ?
C39 C40 1.394(2) . ?
C40 C41 1.386(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.388(2) . ?
C45 C46 1.402(2) . ?
C46 C47 1.380(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(3) . ?
C48 C51 1.506(3) . ?
C49 C50 1.388(2) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C8A C9A 1.535(5) . ?
C8A C13A 1.543(9) . ?
C8A H8A 1.0000 . ?
C9A C10A 1.535(4) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.524(4) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.518(4) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.527(9) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C8 C9 1.497(13) . ?
C8 C13 1.54(2) . ?
C8 H8 1.0000 . ?
C9 C10 1.523(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.535(10) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C11 C12 1.497(10) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C12 C13 1.53(2) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C90 C91 1.502(10) . ?
C90 C93 1.506(8) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.451(12) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 O1A 1.438(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 O1A 1.410(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
O1B C90B 1.39(2) . ?
O1B C93B 1.418(18) . ?
C90B C91B 1.59(3) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
C91B C92B 1.63(4) . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?
C92B C93B 1.44(3) . ?
C92B H92C 0.9900 . ?
C92B H92D 0.9900 . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 P1 90.04(5) . . ?
C1 Rh1 N2 75.84(6) . . ?
P1 Rh1 N2 162.16(4) . . ?
C1 Rh1 Cl1 172.96(5) . . ?
P1 Rh1 Cl1 96.268(16) . . ?
N2 Rh1 Cl1 98.53(4) . . ?
C1 Rh1 P3 40.58(5) . . ?
P1 Rh1 P3 130.321(14) . . ?
N2 Rh1 P3 35.47(4) . . ?
Cl1 Rh1 P3 133.365(15) . . ?
N1 P1 C8A 108.68(15) . . ?
N1 P1 C2 103.51(7) . . ?
C8A P1 C2 105.26(15) . . ?
N1 P1 C8 97.8(3) . . ?
C2 P1 C8 98.8(3) . . ?
N1 P1 Rh1 101.52(5) . . ?
C8A P1 Rh1 114.50(12) . . ?
C2 P1 Rh1 122.17(6) . . ?
C8 P1 Rh1 128.0(3) . . ?
N1 P2 C1 107.75(7) . . ?
N1 P2 C27 113.71(7) . . ?
C1 P2 C27 112.10(8) . . ?
N1 P2 C21 102.40(7) . . ?
C1 P2 C21 112.80(8) . . ?
C27 P2 C21 107.77(7) . . ?
N2 P3 C1 101.38(7) . . ?
N2 P3 C39 114.47(7) . . ?
C1 P3 C39 114.82(8) . . ?
N2 P3 C33 114.00(8) . . ?
C1 P3 C33 106.77(8) . . ?
C39 P3 C33 105.41(8) . . ?
N2 P3 Rh1 51.14(5) . . ?
C1 P3 Rh1 50.57(5) . . ?
C39 P3 Rh1 135.98(5) . . ?
C33 P3 Rh1 118.46(6) . . ?
C14 N1 P2 120.62(10) . . ?
C14 N1 P1 124.98(11) . . ?
P2 N1 P1 114.05(8) . . ?
C45 N2 P3 129.51(12) . . ?
C45 N2 Rh1 137.04(11) . . ?
P3 N2 Rh1 93.38(7) . . ?
P2 C1 P3 125.77(9) . . ?
P2 C1 Rh1 99.62(7) . . ?
P3 C1 Rh1 88.85(7) . . ?
P2 C1 H1 110.3(13) . . ?
P3 C1 H1 113.1(12) . . ?
Rh1 C1 H1 116.5(13) . . ?
C3 C2 C7 109.89(15) . . ?
C3 C2 P1 111.63(11) . . ?
C7 C2 P1 106.61(11) . . ?
C3 C2 H2 109.6 . . ?
C7 C2 H2 109.6 . . ?
P1 C2 H2 109.6 . . ?
C2 C3 C4 111.43(14) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 110.44(17) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 110.76(16) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C7 112.17(17) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C2 C7 C6 112.34(15) . . ?
C2 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C2 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C15 C14 C19 118.97(16) . . ?
C15 C14 N1 120.05(14) . . ?
C19 C14 N1 120.98(14) . . ?
C16 C15 C14 120.07(16) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.81(16) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 117.50(17) . . ?
C18 C17 C20 121.39(17) . . ?
C16 C17 C20 121.11(17) . . ?
C19 C18 C17 121.41(16) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C14 120.22(15) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.40(16) . . ?
C26 C21 P2 118.66(13) . . ?
C22 C21 P2 122.60(13) . . ?
C23 C22 C21 120.80(18) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.21(19) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.42(19) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C32 C27 C28 119.31(14) . . ?
C32 C27 P2 121.45(12) . . ?
C28 C27 P2 119.16(12) . . ?
C29 C28 C27 120.12(15) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.24(16) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.03(15) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.24(17) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.05(16) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C34 C33 C38 119.27(17) . . ?
C34 C33 P3 122.91(13) . . ?
C38 C33 P3 117.58(14) . . ?
C33 C34 C35 119.78(19) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.31(18) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 120.3(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 119.9(2) . . ?
C37 C38 H38 120.1 . . ?
C33 C38 H38 120.1 . . ?
C44 C39 C40 119.49(15) . . ?
C44 C39 P3 120.12(12) . . ?
C40 C39 P3 120.39(12) . . ?
C41 C40 C39 120.34(16) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 119.91(16) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 120.08(16) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.40(16) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C39 C44 C43 119.74(15) . . ?
C39 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C50 C45 N2 124.01(15) . . ?
C50 C45 C46 118.17(16) . . ?
N2 C45 C46 117.78(16) . . ?
C47 C46 C45 120.37(18) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 121.72(17) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C49 C48 C47 117.65(17) . . ?
C49 C48 C51 121.1(2) . . ?
C47 C48 C51 121.27(18) . . ?
C50 C49 C48 121.36(18) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C45 120.69(16) . . ?
C49 C50 H50 119.7 . . ?
C45 C50 H50 119.7 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C9A C8A C13A 111.3(4) . . ?
C9A C8A P1 118.9(3) . . ?
C13A C8A P1 112.9(4) . . ?
C9A C8A H8A 103.9 . . ?
C13A C8A H8A 103.9 . . ?
P1 C8A H8A 103.9 . . ?
C10A C9A C8A 110.1(3) . . ?
C10A C9A H9AA 109.6 . . ?
C8A C9A H9AA 109.6 . . ?
C10A C9A H9AB 109.6 . . ?
C8A C9A H9AB 109.6 . . ?
H9AA C9A H9AB 108.2 . . ?
C11A C10A C9A 111.4(2) . . ?
C11A C10A H10A 109.3 . . ?
C9A C10A H10A 109.3 . . ?
C11A C10A H10B 109.3 . . ?
C9A C10A H10B 109.3 . . ?
H10A C10A H10B 108.0 . . ?
C12A C11A C10A 110.9(3) . . ?
C12A C11A H11A 109.5 . . ?
C10A C11A H11A 109.5 . . ?
C12A C11A H11B 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 108.0 . . ?
C11A C12A C13A 111.3(3) . . ?
C11A C12A H12A 109.4 . . ?
C13A C12A H12A 109.4 . . ?
C11A C12A H12B 109.4 . . ?
C13A C12A H12B 109.4 . . ?
H12A C12A H12B 108.0 . . ?
C12A C13A C8A 110.7(6) . . ?
C12A C13A H13A 109.5 . . ?
C8A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C8A C13A H13B 109.5 . . ?
H13A C13A H13B 108.1 . . ?
C9 C8 C13 110.9(10) . . ?
C9 C8 P1 114.2(7) . . ?
C13 C8 P1 104.7(9) . . ?
C9 C8 H8 109.0 . . ?
C13 C8 H8 109.0 . . ?
P1 C8 H8 109.0 . . ?
C8 C9 C10 110.6(7) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 110.7(6) . . ?
C9 C10 H10C 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C9 C10 H10D 109.5 . . ?
C11 C10 H10D 109.5 . . ?
H10C C10 H10D 108.1 . . ?
C12 C11 C10 112.1(6) . . ?
C12 C11 H11C 109.2 . . ?
C10 C11 H11C 109.2 . . ?
C12 C11 H11D 109.2 . . ?
C10 C11 H11D 109.2 . . ?
H11C C11 H11D 107.9 . . ?
C11 C12 C13 111.2(9) . . ?
C11 C12 H12C 109.4 . . ?
C13 C12 H12C 109.4 . . ?
C11 C12 H12D 109.4 . . ?
C13 C12 H12D 109.4 . . ?
H12C C12 H12D 108.0 . . ?
C12 C13 C8 111.3(12) . . ?
C12 C13 H13C 109.4 . . ?
C8 C13 H13C 109.4 . . ?
C12 C13 H13D 109.4 . . ?
C8 C13 H13D 109.4 . . ?
H13C C13 H13D 108.0 . . ?
C91 C90 C93 100.4(6) . . ?
C91 C90 H90A 111.7 . . ?
C93 C90 H90A 111.7 . . ?
C91 C90 H90B 111.7 . . ?
C93 C90 H90B 111.7 . . ?
H90A C90 H90B 109.5 . . ?
C92 C91 C90 104.5(6) . . ?
C92 C91 H91A 110.8 . . ?
C90 C91 H91A 110.8 . . ?
C92 C91 H91B 110.8 . . ?
C90 C91 H91B 110.8 . . ?
H91A C91 H91B 108.9 . . ?
O1A C92 C91 107.6(4) . . ?
O1A C92 H92A 110.2 . . ?
C91 C92 H92A 110.2 . . ?
O1A C92 H92B 110.2 . . ?
C91 C92 H92B 110.2 . . ?
H92A C92 H92B 108.5 . . ?
O1A C93 C90 107.5(4) . . ?
O1A C93 H93A 110.2 . . ?
C90 C93 H93A 110.2 . . ?
O1A C93 H93B 110.2 . . ?
C90 C93 H93B 110.2 . . ?
H93A C93 H93B 108.5 . . ?
C93 O1A C92 107.7(3) . . ?
C90B O1B C93B 109.2(13) . . ?
O1B C90B C91B 109.4(18) . . ?
O1B C90B H90C 109.8 . . ?
C91B C90B H90C 109.8 . . ?
O1B C90B H90D 109.8 . . ?
C91B C90B H90D 109.8 . . ?
H90C C90B H90D 108.2 . . ?
C90B C91B C92B 96.6(18) . . ?
C90B C91B H91C 112.4 . . ?
C92B C91B H91C 112.4 . . ?
C90B C91B H91D 112.4 . . ?
C92B C91B H91D 112.4 . . ?
H91C C91B H91D 110.0 . . ?
C93B C92B C91B 102.0(14) . . ?
C93B C92B H92C 111.4 . . ?
C91B C92B H92C 111.4 . . ?
C93B C92B H92D 111.4 . . ?
C91B C92B H92D 111.4 . . ?
H92C C92B H92D 109.2 . . ?
O1B C93B C92B 109.0(15) . . ?
O1B C93B H93C 109.9 . . ?
C92B C93B H93C 109.9 . . ?
O1B C93B H93D 109.9 . . ?
C92B C93B H93D 109.9 . . ?
H93C C93B H93D 108.3 . . ?

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
C1 P2 N1 C14 161.74(12) . . . . ?
C27 P2 N1 C14 -73.37(13) . . . . ?
C21 P2 N1 C14 42.59(13) . . . . ?
C1 P2 N1 P1 -24.69(10) . . . . ?
C27 P2 N1 P1 100.20(9) . . . . ?
C21 P2 N1 P1 -143.84(8) . . . . ?
C8A P1 N1 C14 41.19(19) . . . . ?
C2 P1 N1 C14 -70.34(13) . . . . ?
C8 P1 N1 C14 30.8(3) . . . . ?
Rh1 P1 N1 C14 162.23(11) . . . . ?
C8A P1 N1 P2 -132.06(15) . . . . ?
C2 P1 N1 P2 116.41(8) . . . . ?
C8 P1 N1 P2 -142.5(3) . . . . ?
Rh1 P1 N1 P2 -11.02(8) . . . . ?
C1 P3 N2 C45 176.51(14) . . . . ?
C39 P3 N2 C45 52.30(17) . . . . ?
C33 P3 N2 C45 -69.18(16) . . . . ?
Rh1 P3 N2 C45 -177.31(18) . . . . ?
C1 P3 N2 Rh1 -6.18(7) . . . . ?
C39 P3 N2 Rh1 -130.39(7) . . . . ?
C33 P3 N2 Rh1 108.13(8) . . . . ?
N1 P2 C1 P3 143.50(10) . . . . ?
C27 P2 C1 P3 17.66(13) . . . . ?
C21 P2 C1 P3 -104.22(11) . . . . ?
N1 P2 C1 Rh1 47.93(8) . . . . ?
C27 P2 C1 Rh1 -77.92(8) . . . . ?
C21 P2 C1 Rh1 160.21(6) . . . . ?
N2 P3 C1 P2 -94.81(11) . . . . ?
C39 P3 C1 P2 29.15(13) . . . . ?
C33 P3 C1 P2 145.58(10) . . . . ?
Rh1 P3 C1 P2 -101.05(11) . . . . ?
N2 P3 C1 Rh1 6.24(7) . . . . ?
C39 P3 C1 Rh1 130.20(6) . . . . ?
C33 P3 C1 Rh1 -113.37(7) . . . . ?
N1 P1 C2 C3 -57.89(14) . . . . ?
C8A P1 C2 C3 -171.91(18) . . . . ?
C8 P1 C2 C3 -158.2(3) . . . . ?
Rh1 P1 C2 C3 55.30(14) . . . . ?
N1 P1 C2 C7 -177.91(13) . . . . ?
C8A P1 C2 C7 68.07(19) . . . . ?
C8 P1 C2 C7 81.8(3) . . . . ?
Rh1 P1 C2 C7 -64.72(14) . . . . ?
C7 C2 C3 C4 -56.1(2) . . . . ?
P1 C2 C3 C4 -174.14(14) . . . . ?
C2 C3 C4 C5 58.2(2) . . . . ?
C3 C4 C5 C6 -56.8(2) . . . . ?
C4 C5 C6 C7 54.8(2) . . . . ?
C3 C2 C7 C6 53.6(2) . . . . ?
P1 C2 C7 C6 174.70(16) . . . . ?
C5 C6 C7 C2 -53.8(3) . . . . ?
P2 N1 C14 C15 69.09(18) . . . . ?
P1 N1 C14 C15 -103.74(16) . . . . ?
P2 N1 C14 C19 -110.56(15) . . . . ?
P1 N1 C14 C19 76.60(18) . . . . ?
C19 C14 C15 C16 0.6(3) . . . . ?
N1 C14 C15 C16 -179.11(16) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C15 C16 C17 C20 179.14(18) . . . . ?
C16 C17 C18 C19 1.5(3) . . . . ?
C20 C17 C18 C19 -178.03(17) . . . . ?
C17 C18 C19 C14 -1.6(3) . . . . ?
C15 C14 C19 C18 0.5(2) . . . . ?
N1 C14 C19 C18 -179.80(15) . . . . ?
N1 P2 C21 C26 102.07(15) . . . . ?
C1 P2 C21 C26 -13.46(17) . . . . ?
C27 P2 C21 C26 -137.74(14) . . . . ?
N1 P2 C21 C22 -71.01(15) . . . . ?
C1 P2 C21 C22 173.46(14) . . . . ?
C27 P2 C21 C22 49.17(16) . . . . ?
C26 C21 C22 C23 -0.8(3) . . . . ?
P2 C21 C22 C23 172.33(15) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C22 C21 C26 C25 1.1(3) . . . . ?
P2 C21 C26 C25 -172.32(17) . . . . ?
C24 C25 C26 C21 -0.7(4) . . . . ?
N1 P2 C27 C32 129.16(14) . . . . ?
C1 P2 C27 C32 -108.32(15) . . . . ?
C21 P2 C27 C32 16.39(17) . . . . ?
N1 P2 C27 C28 -53.97(16) . . . . ?
C1 P2 C27 C28 68.55(15) . . . . ?
C21 P2 C27 C28 -166.74(13) . . . . ?
C32 C27 C28 C29 -0.9(3) . . . . ?
P2 C27 C28 C29 -177.84(13) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C28 C29 C30 C31 0.6(3) . . . . ?
C29 C30 C31 C32 -0.7(3) . . . . ?
C30 C31 C32 C27 0.0(3) . . . . ?
C28 C27 C32 C31 0.8(3) . . . . ?
P2 C27 C32 C31 177.63(14) . . . . ?
N2 P3 C33 C34 119.99(15) . . . . ?
C1 P3 C33 C34 -128.93(15) . . . . ?
C39 P3 C33 C34 -6.39(17) . . . . ?
Rh1 P3 C33 C34 177.32(13) . . . . ?
N2 P3 C33 C38 -54.38(16) . . . . ?
C1 P3 C33 C38 56.71(16) . . . . ?
C39 P3 C33 C38 179.24(14) . . . . ?
Rh1 P3 C33 C38 2.95(16) . . . . ?
C38 C33 C34 C35 -0.6(3) . . . . ?
P3 C33 C34 C35 -174.89(15) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C35 C36 C37 0.5(3) . . . . ?
C35 C36 C37 C38 -0.4(3) . . . . ?
C36 C37 C38 C33 -0.3(3) . . . . ?
C34 C33 C38 C37 0.8(3) . . . . ?
P3 C33 C38 C37 175.34(15) . . . . ?
N2 P3 C39 C44 -5.69(17) . . . . ?
C1 P3 C39 C44 -122.40(14) . . . . ?
C33 P3 C39 C44 120.40(14) . . . . ?
Rh1 P3 C39 C44 -64.30(17) . . . . ?
N2 P3 C39 C40 174.20(14) . . . . ?
C1 P3 C39 C40 57.49(17) . . . . ?
C33 P3 C39 C40 -59.71(16) . . . . ?
Rh1 P3 C39 C40 115.59(14) . . . . ?
C44 C39 C40 C41 -1.9(3) . . . . ?
P3 C39 C40 C41 178.23(15) . . . . ?
C39 C40 C41 C42 0.2(3) . . . . ?
C40 C41 C42 C43 1.6(3) . . . . ?
C41 C42 C43 C44 -1.8(3) . . . . ?
C40 C39 C44 C43 1.7(3) . . . . ?
P3 C39 C44 C43 -178.36(13) . . . . ?
C42 C43 C44 C39 0.1(3) . . . . ?
P3 N2 C45 C50 27.8(2) . . . . ?
Rh1 N2 C45 C50 -148.25(14) . . . . ?
P3 N2 C45 C46 -149.76(14) . . . . ?
Rh1 N2 C45 C46 34.2(2) . . . . ?
C50 C45 C46 C47 -1.9(3) . . . . ?
N2 C45 C46 C47 175.80(16) . . . . ?
C45 C46 C47 C48 0.0(3) . . . . ?
C46 C47 C48 C49 1.5(3) . . . . ?
C46 C47 C48 C51 -178.7(2) . . . . ?
C47 C48 C49 C50 -1.2(3) . . . . ?
C51 C48 C49 C50 179.1(2) . . . . ?
C48 C49 C50 C45 -0.7(3) . . . . ?
N2 C45 C50 C49 -175.31(16) . . . . ?
C46 C45 C50 C49 2.3(3) . . . . ?
N1 P1 C8A C9A -68.4(3) . . . . ?
C2 P1 C8A C9A 42.0(3) . . . . ?
Rh1 P1 C8A C9A 178.9(2) . . . . ?
N1 P1 C8A C13A 64.7(3) . . . . ?
C2 P1 C8A C13A 175.1(3) . . . . ?
Rh1 P1 C8A C13A -47.9(4) . . . . ?
C13A C8A C9A C10A 55.5(5) . . . . ?
P1 C8A C9A C10A -170.6(3) . . . . ?
C8A C9A C10A C11A -56.3(4) . . . . ?
C9A C10A C11A C12A 57.0(4) . . . . ?
C10A C11A C12A C13A -56.6(5) . . . . ?
C11A C12A C13A C8A 55.8(5) . . . . ?
C9A C8A C13A C12A -55.5(5) . . . . ?
P1 C8A C13A C12A 167.7(3) . . . . ?
C13 C8 C9 C10 -57.5(11) . . . . ?
P1 C8 C9 C10 -175.5(5) . . . . ?
C8 C9 C10 C11 56.9(9) . . . . ?
C9 C10 C11 C12 -55.5(9) . . . . ?
C10 C11 C12 C13 54.1(10) . . . . ?
C11 C12 C13 C8 -54.1(12) . . . . ?
C9 C8 C13 C12 56.2(13) . . . . ?
P1 C8 C13 C12 179.8(9) . . . . ?
C93 C90 C91 C92 -34.0(9) . . . . ?
C90 C91 C92 O1A 26.2(9) . . . . ?
C91 C90 C93 O1A 30.9(7) . . . . ?
C90 C93 O1A C92 -16.0(6) . . . . ?
C91 C92 O1A C93 -6.5(7) . . . . ?
C93B O1B C90B C91B 3(2) . . . . ?
O1B C90B C91B C92B -23(2) . . . . ?
C90B C91B C92B C93B 34(2) . . . . ?
C90B O1B C93B C92B 22(2) . . . . ?
C91B C92B C93B O1B -36(2) . . . . ?

_refine_diff_density_max         0.769
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.070


