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

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

data_20180921
_database_code_depnum_ccdc_archive 'CCDC 1950030'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki Tanabe'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C22 H42 Cl N P2 Rh'
_chemical_formula_moiety         'C22 H42 Cl N P2 Rh'
_chemical_formula_weight         520.89
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.5932(3)
_cell_length_b                   14.5110(3)
_cell_length_c                   15.1619(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2550.67(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22375
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1092.00
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_T_max  0.834

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            24445
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_min         2.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5810
_reflns_number_gt                5506
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0583
_refine_ls_wR_factor_gt          0.0574
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5810
_refine_ls_number_parameters     257
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0281P)²+0.2197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.00000

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.24812(2) 0.80581(2) 0.26279(2) 0.02110(7) Uani 1 1 d . . . . .
Cl1 Cl 0.27811(10) 0.94346(6) 0.18816(7) 0.0593(3) Uani 1 1 d . . . . .
P1 P 0.09728(7) 0.85865(5) 0.34992(5) 0.02068(16) Uani 1 1 d . . . . .
P2 P 0.40223(7) 0.72166(5) 0.20467(5) 0.02083(16) Uani 1 1 d . . . . .
N1 N 0.21994(19) 0.69140(16) 0.32696(15) 0.0215(5) Uani 1 1 d . . . . .
C1 C 0.0407(3) 0.7484(2) 0.3945(2) 0.0273(7) Uani 1 1 d . . . . .
H1A H 0.015274 0.756803 0.456261 0.033 Uiso 1 1 calc R U . . .
H1B H -0.026192 0.727550 0.359148 0.033 Uiso 1 1 calc R U . . .
C2 C 0.1348(3) 0.6786(2) 0.39022(19) 0.0250(7) Uani 1 1 d . . . . .
C3 C 0.1555(3) 0.5984(2) 0.4340(2) 0.0315(7) Uani 1 1 d . . . . .
H3 H 0.110814 0.573478 0.480741 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2577(3) 0.5584(2) 0.39607(19) 0.0305(7) Uani 1 1 d . . . . .
H4 H 0.293332 0.502399 0.413519 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2940(3) 0.6161(2) 0.3302(2) 0.0232(6) Uani 1 1 d . . . . .
C6 C 0.3920(3) 0.6115(2) 0.2668(2) 0.0323(7) Uani 1 1 d . . . . .
H6A H 0.380012 0.559815 0.225186 0.039 Uiso 1 1 calc R U . . .
H6B H 0.464868 0.600364 0.299182 0.039 Uiso 1 1 calc R U . . .
C7 C -0.0300(3) 0.9147(3) 0.2964(2) 0.0335(8) Uani 1 1 d . . . . .
C8 C -0.0443(4) 0.8650(3) 0.2071(3) 0.0511(11) Uani 1 1 d . . . . .
H8A H -0.113479 0.888149 0.177249 0.061 Uiso 1 1 calc R U . . .
H8B H -0.052031 0.798593 0.217084 0.061 Uiso 1 1 calc R U . . .
H8C H 0.023521 0.876818 0.170196 0.061 Uiso 1 1 calc R U . . .
C9 C -0.0072(4) 1.0170(3) 0.2787(3) 0.0474(10) Uani 1 1 d . . . . .
H9A H 0.066229 1.023869 0.247340 0.057 Uiso 1 1 calc R U . . .
H9B H -0.003444 1.050316 0.334872 0.057 Uiso 1 1 calc R U . . .
H9C H -0.069723 1.042326 0.242601 0.057 Uiso 1 1 calc R U . . .
C10 C -0.1424(3) 0.9036(3) 0.3488(3) 0.0441(9) Uani 1 1 d . . . . .
H10A H -0.158529 0.837934 0.357536 0.053 Uiso 1 1 calc R U . . .
H10B H -0.206072 0.931991 0.316115 0.053 Uiso 1 1 calc R U . . .
H10C H -0.134417 0.933820 0.406313 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1493(3) 0.9228(2) 0.4493(2) 0.0254(7) Uani 1 1 d . . . . .
C12 C 0.0504(3) 0.9547(2) 0.5095(2) 0.0325(8) Uani 1 1 d . . . . .
H12A H 0.004202 1.001280 0.478882 0.039 Uiso 1 1 calc R U . . .
H12B H 0.082423 0.981210 0.563703 0.039 Uiso 1 1 calc R U . . .
H12C H 0.001503 0.901828 0.524454 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2215(3) 1.0066(2) 0.4207(3) 0.0376(9) Uani 1 1 d . . . . .
H13A H 0.258185 1.034275 0.472551 0.045 Uiso 1 1 calc R U . . .
H13B H 0.171197 1.052195 0.392410 0.045 Uiso 1 1 calc R U . . .
H13C H 0.280948 0.986816 0.378878 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2279(3) 0.8582(3) 0.5011(2) 0.0353(8) Uani 1 1 d . . . . .
H14A H 0.183137 0.805289 0.522200 0.042 Uiso 1 1 calc R U . . .
H14B H 0.260718 0.891181 0.551596 0.042 Uiso 1 1 calc R U . . .
H14C H 0.290316 0.836504 0.462769 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3899(3) 0.6873(2) 0.0858(2) 0.0313(7) Uani 1 1 d . . . . .
C16 C 0.4795(4) 0.6169(3) 0.0557(3) 0.0500(11) Uani 1 1 d . . . . .
H16A H 0.458769 0.593810 -0.002944 0.060 Uiso 1 1 calc R U . . .
H16B H 0.481731 0.565530 0.097554 0.060 Uiso 1 1 calc R U . . .
H16C H 0.555538 0.646322 0.053092 0.060 Uiso 1 1 calc R U . . .
C17 C 0.2696(4) 0.6439(4) 0.0774(3) 0.0676(14) Uani 1 1 d . . . . .
H17A H 0.254290 0.629168 0.015442 0.081 Uiso 1 1 calc R U . . .
H17B H 0.211441 0.687445 0.098847 0.081 Uiso 1 1 calc R U . . .
H17C H 0.266407 0.587315 0.112655 0.081 Uiso 1 1 calc R U . . .
C18 C 0.3950(5) 0.7710(3) 0.0270(2) 0.0611(13) Uani 1 1 d . . . . .
H18A H 0.364853 0.755390 -0.031444 0.073 Uiso 1 1 calc R U . . .
H18B H 0.475207 0.791678 0.021609 0.073 Uiso 1 1 calc R U . . .
H18C H 0.348366 0.820512 0.052801 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5484(3) 0.7672(2) 0.2345(2) 0.0279(7) Uani 1 1 d . . . . .
C20 C 0.5378(3) 0.7960(3) 0.3317(3) 0.0534(11) Uani 1 1 d . . . . .
H20A H 0.612248 0.819550 0.352551 0.064 Uiso 1 1 calc R U . . .
H20B H 0.515320 0.742550 0.367282 0.064 Uiso 1 1 calc R U . . .
H20C H 0.479200 0.844303 0.337382 0.064 Uiso 1 1 calc R U . . .
C21 C 0.5768(4) 0.8530(3) 0.1795(3) 0.0543(12) Uani 1 1 d . . . . .
H21A H 0.648244 0.880947 0.201452 0.065 Uiso 1 1 calc R U . . .
H21B H 0.513606 0.897505 0.184386 0.065 Uiso 1 1 calc R U . . .
H21C H 0.586859 0.835292 0.117616 0.065 Uiso 1 1 calc R U . . .
C22 C 0.6474(3) 0.6990(3) 0.2250(3) 0.0487(10) Uani 1 1 d . . . . .
H22A H 0.718790 0.727161 0.246653 0.058 Uiso 1 1 calc R U . . .
H22B H 0.656639 0.682390 0.162710 0.058 Uiso 1 1 calc R U . . .
H22C H 0.630486 0.643448 0.259414 0.058 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N1 1.952(2) . ?
Rh1 Cl1 2.3218(8) . ?
Rh1 P1 2.3219(8) . ?
Rh1 P2 2.3366(8) . ?
P1 C1 1.856(3) . ?
P1 C7 1.870(3) . ?
P1 C11 1.872(3) . ?
P2 C6 1.859(3) . ?
P2 C19 1.874(3) . ?
P2 C15 1.876(3) . ?
N1 C2 1.388(4) . ?
N1 C5 1.390(4) . ?
C1 C2 1.490(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.361(4) . ?
C3 C4 1.438(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.490(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.532(5) . ?
C7 C10 1.535(5) . ?
C7 C8 1.543(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.526(5) . ?
C11 C12 1.537(4) . ?
C11 C13 1.539(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.508(5) . ?
C15 C16 1.526(5) . ?
C15 C17 1.535(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.523(5) . ?
C19 C21 1.534(5) . ?
C19 C20 1.538(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
N1 Rh1 Cl1 178.68(7) . . ?
N1 Rh1 P1 82.60(7) . . ?
Cl1 Rh1 P1 96.08(3) . . ?
N1 Rh1 P2 82.61(7) . . ?
Cl1 Rh1 P2 98.70(3) . . ?
P1 Rh1 P2 164.37(3) . . ?
C1 P1 C7 104.71(16) . . ?
C1 P1 C11 104.46(15) . . ?
C7 P1 C11 112.78(15) . . ?
C1 P1 Rh1 100.85(10) . . ?
C7 P1 Rh1 119.41(11) . . ?
C11 P1 Rh1 112.33(10) . . ?
C6 P2 C19 103.80(15) . . ?
C6 P2 C15 104.67(16) . . ?
C19 P2 C15 113.23(15) . . ?
C6 P2 Rh1 102.11(10) . . ?
C19 P2 Rh1 114.59(10) . . ?
C15 P2 Rh1 116.30(11) . . ?
C2 N1 C5 108.0(2) . . ?
C2 N1 Rh1 125.2(2) . . ?
C5 N1 Rh1 125.64(18) . . ?
C2 C1 P1 108.1(2) . . ?
C2 C1 H1A 110.1 . . ?
P1 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
P1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C3 C2 N1 109.0(3) . . ?
C3 C2 C1 133.6(3) . . ?
N1 C2 C1 117.4(3) . . ?
C2 C3 C4 107.2(3) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
C5 C4 C3 107.3(3) . . ?
C5 C4 H4 126.3 . . ?
C3 C4 H4 126.3 . . ?
C4 C5 N1 108.4(3) . . ?
C4 C5 C6 132.7(3) . . ?
N1 C5 C6 118.9(2) . . ?
C5 C6 P2 109.7(2) . . ?
C5 C6 H6A 109.7 . . ?
P2 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
P2 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C9 C7 C10 109.8(3) . . ?
C9 C7 C8 108.5(3) . . ?
C10 C7 C8 108.3(3) . . ?
C9 C7 P1 111.2(3) . . ?
C10 C7 P1 113.6(3) . . ?
C8 C7 P1 105.2(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 109.0(3) . . ?
C14 C11 C13 107.8(3) . . ?
C12 C11 C13 109.6(3) . . ?
C14 C11 P1 107.5(2) . . ?
C12 C11 P1 112.8(2) . . ?
C13 C11 P1 110.0(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C16 109.6(3) . . ?
C18 C15 C17 108.5(4) . . ?
C16 C15 C17 108.6(3) . . ?
C18 C15 P2 110.5(2) . . ?
C16 C15 P2 114.4(3) . . ?
C17 C15 P2 104.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C21 108.3(3) . . ?
C22 C19 C20 109.1(3) . . ?
C21 C19 C20 108.5(3) . . ?
C22 C19 P2 115.4(2) . . ?
C21 C19 P2 110.5(2) . . ?
C20 C19 P2 104.8(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 P1 C1 C2 147.5(2) . . . . ?
C11 P1 C1 C2 -93.7(2) . . . . ?
Rh1 P1 C1 C2 23.0(2) . . . . ?
C5 N1 C2 C3 1.3(3) . . . . ?
Rh1 N1 C2 C3 -167.2(2) . . . . ?
C5 N1 C2 C1 -176.0(3) . . . . ?
Rh1 N1 C2 C1 15.5(4) . . . . ?
P1 C1 C2 C3 157.8(3) . . . . ?
P1 C1 C2 N1 -25.7(3) . . . . ?
N1 C2 C3 C4 -0.5(4) . . . . ?
C1 C2 C3 C4 176.2(3) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 N1 1.3(3) . . . . ?
C3 C4 C5 C6 -178.7(3) . . . . ?
C2 N1 C5 C4 -1.6(3) . . . . ?
Rh1 N1 C5 C4 166.8(2) . . . . ?
C2 N1 C5 C6 178.4(3) . . . . ?
Rh1 N1 C5 C6 -13.2(4) . . . . ?
C4 C5 C6 P2 -172.4(3) . . . . ?
N1 C5 C6 P2 7.6(4) . . . . ?
C19 P2 C6 C5 118.6(2) . . . . ?
C15 P2 C6 C5 -122.4(2) . . . . ?
Rh1 P2 C6 C5 -0.8(2) . . . . ?
C1 P1 C7 C9 164.3(3) . . . . ?
C11 P1 C7 C9 51.4(3) . . . . ?
Rh1 P1 C7 C9 -83.9(3) . . . . ?
C1 P1 C7 C10 39.9(3) . . . . ?
C11 P1 C7 C10 -73.1(3) . . . . ?
Rh1 P1 C7 C10 151.7(2) . . . . ?
C1 P1 C7 C8 -78.4(3) . . . . ?
C11 P1 C7 C8 168.6(3) . . . . ?
Rh1 P1 C7 C8 33.4(3) . . . . ?
C1 P1 C11 C14 51.0(2) . . . . ?
C7 P1 C11 C14 164.1(2) . . . . ?
Rh1 P1 C11 C14 -57.5(2) . . . . ?
C1 P1 C11 C12 -69.2(3) . . . . ?
C7 P1 C11 C12 43.9(3) . . . . ?
Rh1 P1 C11 C12 -177.6(2) . . . . ?
C1 P1 C11 C13 168.1(2) . . . . ?
C7 P1 C11 C13 -78.8(3) . . . . ?
Rh1 P1 C11 C13 59.7(2) . . . . ?
C6 P2 C15 C18 179.1(3) . . . . ?
C19 P2 C15 C18 -68.5(3) . . . . ?
Rh1 P2 C15 C18 67.3(3) . . . . ?
C6 P2 C15 C16 -56.6(3) . . . . ?
C19 P2 C15 C16 55.8(3) . . . . ?
Rh1 P2 C15 C16 -168.4(2) . . . . ?
C6 P2 C15 C17 62.3(3) . . . . ?
C19 P2 C15 C17 174.7(3) . . . . ?
Rh1 P2 C15 C17 -49.4(3) . . . . ?
C6 P2 C19 C22 49.8(3) . . . . ?
C15 P2 C19 C22 -63.1(3) . . . . ?
Rh1 P2 C19 C22 160.3(2) . . . . ?
C6 P2 C19 C21 173.1(3) . . . . ?
C15 P2 C19 C21 60.2(3) . . . . ?
Rh1 P2 C19 C21 -76.4(3) . . . . ?
C6 P2 C19 C20 -70.2(3) . . . . ?
C15 P2 C19 C20 176.9(2) . . . . ?
Rh1 P2 C19 C20 40.3(3) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


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

data_20181130
_database_code_depnum_ccdc_archive 'CCDC 1950031'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki Tanabe'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C22 H42 N3 P2 Rh'
_chemical_formula_moiety         'C22 H42 N3 P2 Rh'
_chemical_formula_weight         513.45
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.2008(5)
_cell_length_b                   13.0723(4)
_cell_length_c                   14.5495(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 118.509(8)
_cell_angle_gamma                90.0000
_cell_volume                     2540.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17734
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080.00
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_T_max  0.976

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            24186
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.180
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5812
_reflns_number_gt                4718
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.1033
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5812
_refine_ls_number_parameters     265
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0533P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.73211(2) 0.13009(2) 0.98201(2) 0.02033(10) Uani 1 1 d . . . . .
P1 P 0.76420(7) 0.30441(7) 0.99419(6) 0.02068(19) Uani 1 1 d . . . . .
P2 P 0.75346(6) -0.04578(6) 1.00591(6) 0.0217(2) Uani 1 1 d . . . . .
N1 N 0.8594(2) 0.1303(2) 1.1164(2) 0.0227(6) Uani 1 1 d . . . . .
N2 N 0.6099(2) 0.1319(2) 0.8544(2) 0.0325(7) Uani 1 1 d . . . . .
N3 N 0.5382(3) 0.1348(3) 0.7803(3) 0.0519(10) Uani 1 1 d . . . . .
C1 C 0.9157(3) 0.2156(2) 1.1657(3) 0.0230(7) Uani 1 1 d . . . . .
C2 C 1.0060(3) 0.1847(3) 1.2468(3) 0.0295(8) Uani 1 1 d . . . . .
H2 H 1.059347 0.227690 1.292675 0.035 Uiso 1 1 calc R U . . .
C3 C 1.0042(3) 0.0761(3) 1.2489(3) 0.0274(8) Uani 1 1 d . . . . .
H3 H 1.055911 0.032861 1.297054 0.033 Uiso 1 1 calc R U . . .
C4 C 0.9146(3) 0.0457(2) 1.1691(3) 0.0241(7) Uani 1 1 d . . . . .
C5 C 0.8685(3) 0.3180(3) 1.1283(3) 0.0286(8) Uani 1 1 d . . . . .
H5A H 0.918564 0.366894 1.129005 0.034 Uiso 1 1 calc R U . . .
H5B H 0.843239 0.344645 1.175061 0.034 Uiso 1 1 calc R U . . .
C6 C 0.8684(3) -0.0573(3) 1.1342(3) 0.0359(9) Uani 1 1 d . . . . .
H6A H 0.851318 -0.086339 1.186595 0.043 Uiso 1 1 calc R U . . .
H6B H 0.916528 -0.103929 1.127876 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8186(3) 0.3478(3) 0.9087(3) 0.0345(9) Uani 1 1 d . . . . .
C8 C 0.7485(4) 0.3176(4) 0.7962(3) 0.0525(12) Uani 1 1 d . . . . .
H8A H 0.685334 0.355163 0.770785 0.063 Uiso 1 1 calc R U . . .
H8B H 0.735287 0.243945 0.792556 0.063 Uiso 1 1 calc R U . . .
H8C H 0.779578 0.334264 0.752517 0.063 Uiso 1 1 calc R U . . .
C9 C 0.8435(4) 0.4619(3) 0.9156(3) 0.0447(11) Uani 1 1 d . . . . .
H9A H 0.781304 0.501748 0.885371 0.054 Uiso 1 1 calc R U . . .
H9B H 0.879996 0.475855 0.876728 0.054 Uiso 1 1 calc R U . . .
H9C H 0.884999 0.481275 0.989011 0.054 Uiso 1 1 calc R U . . .
C10 C 0.9165(4) 0.2869(4) 0.9457(4) 0.0560(13) Uani 1 1 d . . . . .
H10A H 0.965582 0.310108 1.015712 0.067 Uiso 1 1 calc R U . . .
H10B H 0.943055 0.297993 0.896998 0.067 Uiso 1 1 calc R U . . .
H10C H 0.903063 0.213893 0.948054 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6657(3) 0.3950(3) 0.9890(3) 0.0275(8) Uani 1 1 d . . . . .
C12 C 0.6188(4) 0.3424(3) 1.0492(4) 0.0491(12) Uani 1 1 d . . . . .
H12A H 0.668492 0.337730 1.123403 0.059 Uiso 1 1 calc R U . . .
H12B H 0.596769 0.273474 1.021084 0.059 Uiso 1 1 calc R U . . .
H12C H 0.561172 0.382254 1.041777 0.059 Uiso 1 1 calc R U . . .
C13 C 0.7054(3) 0.4989(3) 1.0392(3) 0.0403(10) Uani 1 1 d . . . . .
H13A H 0.649608 0.541357 1.032863 0.048 Uiso 1 1 calc R U . . .
H13B H 0.738368 0.532616 1.003665 0.048 Uiso 1 1 calc R U . . .
H13C H 0.753615 0.489564 1.113279 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5846(3) 0.4121(3) 0.8762(3) 0.0505(11) Uani 1 1 d . . . . .
H14A H 0.528344 0.449037 0.875784 0.061 Uiso 1 1 calc R U . . .
H14B H 0.561342 0.345831 0.841424 0.061 Uiso 1 1 calc R U . . .
H14C H 0.612160 0.452314 0.839040 0.061 Uiso 1 1 calc R U . . .
C15 C 0.6572(3) -0.1194(3) 1.0247(3) 0.0313(8) Uani 1 1 d . . . . .
C16 C 0.6333(4) -0.0533(4) 1.0955(4) 0.0557(13) Uani 1 1 d . . . . .
H16A H 0.692818 -0.047679 1.164254 0.067 Uiso 1 1 calc R U . . .
H16B H 0.578644 -0.084503 1.103283 0.067 Uiso 1 1 calc R U . . .
H16C H 0.613110 0.014984 1.064728 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5629(3) -0.1308(3) 0.9194(4) 0.0547(12) Uani 1 1 d . . . . .
H17A H 0.545259 -0.064512 0.883730 0.066 Uiso 1 1 calc R U . . .
H17B H 0.507754 -0.155017 0.930606 0.066 Uiso 1 1 calc R U . . .
H17C H 0.575199 -0.180392 0.876236 0.066 Uiso 1 1 calc R U . . .
C18 C 0.6911(3) -0.2251(3) 1.0745(4) 0.0449(11) Uani 1 1 d . . . . .
H18A H 0.702598 -0.269488 1.026960 0.054 Uiso 1 1 calc R U . . .
H18B H 0.639101 -0.255103 1.087670 0.054 Uiso 1 1 calc R U . . .
H18C H 0.753314 -0.218392 1.140697 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7858(3) -0.1097(3) 0.9103(3) 0.0345(9) Uani 1 1 d . . . . .
C20 C 0.7075(5) -0.0880(4) 0.7998(3) 0.0705(17) Uani 1 1 d . . . . .
H20A H 0.644087 -0.119605 0.786493 0.085 Uiso 1 1 calc R U . . .
H20B H 0.729027 -0.116381 0.751332 0.085 Uiso 1 1 calc R U . . .
H20C H 0.698475 -0.013919 0.789356 0.085 Uiso 1 1 calc R U . . .
C21 C 0.8050(3) -0.2250(3) 0.9259(3) 0.0418(10) Uani 1 1 d . . . . .
H21A H 0.834626 -0.249029 0.882960 0.050 Uiso 1 1 calc R U . . .
H21B H 0.741590 -0.260794 0.905056 0.050 Uiso 1 1 calc R U . . .
H21C H 0.851118 -0.239104 0.999763 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8843(4) -0.0588(4) 0.9289(5) 0.0694(17) Uani 1 1 d . . . . .
H22A H 0.875412 0.015597 0.922384 0.083 Uiso 1 1 calc R U . . .
H22B H 0.902764 -0.083717 0.876815 0.083 Uiso 1 1 calc R U . . .
H22C H 0.937520 -0.075832 0.999170 0.083 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N2 1.899(3) . ?
Rh1 N1 1.989(3) . ?
Rh1 P1 2.3194(9) . ?
Rh1 P2 2.3247(9) . ?
P1 C5 1.844(4) . ?
P1 C7 1.880(4) . ?
P1 C11 1.882(4) . ?
P2 C6 1.857(4) . ?
P2 C15 1.876(4) . ?
P2 C19 1.878(4) . ?
N1 C4 1.379(4) . ?
N1 C1 1.380(4) . ?
N2 N3 1.109(5) . ?
C1 C2 1.376(5) . ?
C1 C5 1.493(5) . ?
C2 C3 1.419(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.362(5) . ?
C3 H3 0.9500 . ?
C4 C6 1.491(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.519(6) . ?
C7 C9 1.531(5) . ?
C7 C10 1.540(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.523(5) . ?
C11 C14 1.527(5) . ?
C11 C12 1.532(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.516(5) . ?
C15 C17 1.525(6) . ?
C15 C18 1.531(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.501(6) . ?
C19 C21 1.532(5) . ?
C19 C22 1.541(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
N2 Rh1 N1 179.01(12) . . ?
N2 Rh1 P1 97.71(9) . . ?
N1 Rh1 P1 81.55(8) . . ?
N2 Rh1 P2 99.23(9) . . ?
N1 Rh1 P2 81.58(8) . . ?
P1 Rh1 P2 161.98(3) . . ?
C5 P1 C7 104.10(18) . . ?
C5 P1 C11 104.32(16) . . ?
C7 P1 C11 112.11(17) . . ?
C5 P1 Rh1 102.65(11) . . ?
C7 P1 Rh1 112.86(12) . . ?
C11 P1 Rh1 118.75(12) . . ?
C6 P2 C15 103.70(18) . . ?
C6 P2 C19 104.82(19) . . ?
C15 P2 C19 112.16(17) . . ?
C6 P2 Rh1 103.17(12) . . ?
C15 P2 Rh1 117.77(12) . . ?
C19 P2 Rh1 113.36(12) . . ?
C4 N1 C1 107.3(3) . . ?
C4 N1 Rh1 126.4(2) . . ?
C1 N1 Rh1 125.7(2) . . ?
N3 N2 Rh1 178.7(3) . . ?
C2 C1 N1 109.0(3) . . ?
C2 C1 C5 133.3(3) . . ?
N1 C1 C5 117.6(3) . . ?
C1 C2 C3 106.9(3) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
C4 C3 C2 107.2(3) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
C3 C4 N1 109.6(3) . . ?
C3 C4 C6 132.2(3) . . ?
N1 C4 C6 118.2(3) . . ?
C1 C5 P1 108.7(2) . . ?
C1 C5 H5A 110.0 . . ?
P1 C5 H5A 110.0 . . ?
C1 C5 H5B 110.0 . . ?
P1 C5 H5B 110.0 . . ?
H5A C5 H5B 108.3 . . ?
C4 C6 P2 109.4(2) . . ?
C4 C6 H6A 109.8 . . ?
P2 C6 H6A 109.8 . . ?
C4 C6 H6B 109.8 . . ?
P2 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C9 110.4(3) . . ?
C8 C7 C10 107.9(4) . . ?
C9 C7 C10 108.3(4) . . ?
C8 C7 P1 109.3(3) . . ?
C9 C7 P1 115.0(3) . . ?
C10 C7 P1 105.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 108.5(3) . . ?
C13 C11 C12 108.2(3) . . ?
C14 C11 C12 108.9(4) . . ?
C13 C11 P1 114.6(3) . . ?
C14 C11 P1 110.7(2) . . ?
C12 C11 P1 105.8(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 108.9(4) . . ?
C16 C15 C18 109.2(3) . . ?
C17 C15 C18 109.2(3) . . ?
C16 C15 P2 105.3(3) . . ?
C17 C15 P2 109.2(3) . . ?
C18 C15 P2 115.0(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 110.0(4) . . ?
C20 C19 C22 108.2(4) . . ?
C21 C19 C22 107.4(4) . . ?
C20 C19 P2 110.9(3) . . ?
C21 C19 P2 115.3(3) . . ?
C22 C19 P2 104.7(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
C4 N1 C1 C2 1.3(4) . . . . ?
Rh1 N1 C1 C2 -170.2(2) . . . . ?
C4 N1 C1 C5 -175.2(3) . . . . ?
Rh1 N1 C1 C5 13.4(4) . . . . ?
N1 C1 C2 C3 -1.3(4) . . . . ?
C5 C1 C2 C3 174.4(4) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C3 C4 N1 0.0(4) . . . . ?
C2 C3 C4 C6 -177.7(4) . . . . ?
C1 N1 C4 C3 -0.8(4) . . . . ?
Rh1 N1 C4 C3 170.6(2) . . . . ?
C1 N1 C4 C6 177.3(3) . . . . ?
Rh1 N1 C4 C6 -11.4(5) . . . . ?
C2 C1 C5 P1 163.5(3) . . . . ?
N1 C1 C5 P1 -21.1(4) . . . . ?
C7 P1 C5 C1 -99.2(3) . . . . ?
C11 P1 C5 C1 143.1(2) . . . . ?
Rh1 P1 C5 C1 18.6(3) . . . . ?
C3 C4 C6 P2 -170.3(3) . . . . ?
N1 C4 C6 P2 12.2(4) . . . . ?
C15 P2 C6 C4 -131.6(3) . . . . ?
C19 P2 C6 C4 110.6(3) . . . . ?
Rh1 P2 C6 C4 -8.3(3) . . . . ?
C5 P1 C7 C8 167.0(3) . . . . ?
C11 P1 C7 C8 -80.8(3) . . . . ?
Rh1 P1 C7 C8 56.5(3) . . . . ?
C5 P1 C7 C9 -68.1(3) . . . . ?
C11 P1 C7 C9 44.0(4) . . . . ?
Rh1 P1 C7 C9 -178.7(3) . . . . ?
C5 P1 C7 C10 51.2(3) . . . . ?
C11 P1 C7 C10 163.4(3) . . . . ?
Rh1 P1 C7 C10 -59.3(3) . . . . ?
C5 P1 C11 C13 43.4(3) . . . . ?
C7 P1 C11 C13 -68.6(3) . . . . ?
Rh1 P1 C11 C13 156.8(2) . . . . ?
C5 P1 C11 C14 166.5(3) . . . . ?
C7 P1 C11 C14 54.4(3) . . . . ?
Rh1 P1 C11 C14 -80.1(3) . . . . ?
C5 P1 C11 C12 -75.7(3) . . . . ?
C7 P1 C11 C12 172.2(3) . . . . ?
Rh1 P1 C11 C12 37.7(3) . . . . ?
C6 P2 C15 C16 72.4(3) . . . . ?
C19 P2 C15 C16 -175.1(3) . . . . ?
Rh1 P2 C15 C16 -40.8(3) . . . . ?
C6 P2 C15 C17 -170.9(3) . . . . ?
C19 P2 C15 C17 -58.4(3) . . . . ?
Rh1 P2 C15 C17 75.9(3) . . . . ?
C6 P2 C15 C18 -47.8(3) . . . . ?
C19 P2 C15 C18 64.8(3) . . . . ?
Rh1 P2 C15 C18 -161.0(3) . . . . ?
C6 P2 C19 C20 -168.5(3) . . . . ?
C15 P2 C19 C20 79.6(4) . . . . ?
Rh1 P2 C19 C20 -56.7(4) . . . . ?
C6 P2 C19 C21 65.7(3) . . . . ?
C15 P2 C19 C21 -46.2(4) . . . . ?
Rh1 P2 C19 C21 177.5(3) . . . . ?
C6 P2 C19 C22 -52.0(3) . . . . ?
C15 P2 C19 C22 -163.9(3) . . . . ?
Rh1 P2 C19 C22 59.8(3) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


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

data_20180612
_database_code_depnum_ccdc_archive 'CCDC 1950032'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki Tanabe'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C23 H42 N O P2 Rh'
_chemical_formula_moiety         'C23 H42 N O P2 Rh'
_chemical_formula_weight         513.44
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.2192(4)
_cell_length_b                   13.0419(4)
_cell_length_c                   14.5491(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 118.510(8)
_cell_angle_gamma                90.0000
_cell_volume                     2537.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19430
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            pale_yellow
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080.00
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_T_max  0.930

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            23347
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5799
_reflns_number_gt                4770
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1035
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5799
_refine_ls_number_parameters     265
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0507P)²+2.3195P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.13
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.73028(2) 0.12961(2) 0.98063(2) 0.02035(9) Uani 1 1 d . . . . .
P1 P 0.75262(6) -0.04638(6) 1.00572(6) 0.02192(18) Uani 1 1 d . . . . .
P2 P 0.76282(6) 0.30436(6) 0.99312(6) 0.02141(18) Uani 1 1 d . . . . .
O1 O 0.5386(2) 0.1329(2) 0.7811(2) 0.0559(9) Uani 1 1 d . . . . .
N1 N 0.8590(2) 0.13004(19) 1.1173(2) 0.0244(6) Uani 1 1 d . . . . .
C1 C 0.9142(2) 0.0456(2) 1.1691(3) 0.0242(7) Uani 1 1 d . . . . .
C2 C 1.0047(3) 0.0765(3) 1.2482(3) 0.0283(7) Uani 1 1 d . . . . .
H2 H 1.056810 0.033297 1.295901 0.034 Uiso 1 1 calc R U . . .
C3 C 1.0061(3) 0.1857(3) 1.2455(3) 0.0296(7) Uani 1 1 d . . . . .
H3 H 1.059343 0.229217 1.290745 0.036 Uiso 1 1 calc R U . . .
C4 C 0.9157(2) 0.2158(2) 1.1649(2) 0.0227(7) Uani 1 1 d . . . . .
C5 C 0.8665(3) -0.0576(3) 1.1350(3) 0.0356(8) Uani 1 1 d . . . . .
H5A H 0.848349 -0.084940 1.187190 0.043 Uiso 1 1 calc R U . . .
H5B H 0.914283 -0.105750 1.129917 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8686(3) 0.3182(3) 1.1272(3) 0.0292(7) Uani 1 1 d . . . . .
H6A H 0.918497 0.366780 1.126955 0.035 Uiso 1 1 calc R U . . .
H6B H 0.844264 0.345537 1.174458 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6562(3) -0.1202(3) 1.0237(3) 0.0319(8) Uani 1 1 d . . . . .
C8 C 0.6312(4) -0.0529(4) 1.0942(4) 0.0545(12) Uani 1 1 d . . . . .
H8A H 0.692041 -0.040648 1.160454 0.065 Uiso 1 1 calc R U . . .
H8B H 0.581560 -0.087701 1.107867 0.065 Uiso 1 1 calc R U . . .
H8C H 0.604044 0.012718 1.059354 0.065 Uiso 1 1 calc R U . . .
C9 C 0.5623(3) -0.1333(3) 0.9177(4) 0.0508(11) Uani 1 1 d . . . . .
H9A H 0.506698 -0.156337 0.928608 0.061 Uiso 1 1 calc R U . . .
H9B H 0.575091 -0.184348 0.876060 0.061 Uiso 1 1 calc R U . . .
H9C H 0.545076 -0.067563 0.880525 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6901(3) -0.2250(3) 1.0747(4) 0.0451(10) Uani 1 1 d . . . . .
H10A H 0.706803 -0.268542 1.030295 0.054 Uiso 1 1 calc R U . . .
H10B H 0.636049 -0.257003 1.083070 0.054 Uiso 1 1 calc R U . . .
H10C H 0.749108 -0.217033 1.143368 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7871(3) -0.1097(3) 0.9114(3) 0.0370(9) Uani 1 1 d . . . . .
C12 C 0.7081(4) -0.0894(4) 0.7999(3) 0.0626(14) Uani 1 1 d . . . . .
H12A H 0.645478 -0.122806 0.786726 0.075 Uiso 1 1 calc R U . . .
H12B H 0.730383 -0.116810 0.751794 0.075 Uiso 1 1 calc R U . . .
H12C H 0.697188 -0.015315 0.788981 0.075 Uiso 1 1 calc R U . . .
C13 C 0.8066(3) -0.2257(3) 0.9279(3) 0.0439(10) Uani 1 1 d . . . . .
H13A H 0.838623 -0.249584 0.887254 0.053 Uiso 1 1 calc R U . . .
H13B H 0.742978 -0.261737 0.904696 0.053 Uiso 1 1 calc R U . . .
H13C H 0.850556 -0.239569 1.002290 0.053 Uiso 1 1 calc R U . . .
C14 C 0.8845(4) -0.0577(4) 0.9303(5) 0.0673(16) Uani 1 1 d . . . . .
H14A H 0.875482 0.016841 0.926221 0.081 Uiso 1 1 calc R U . . .
H14B H 0.902204 -0.080325 0.877039 0.081 Uiso 1 1 calc R U . . .
H14C H 0.938115 -0.076437 0.999837 0.081 Uiso 1 1 calc R U . . .
C15 C 0.8168(3) 0.3472(3) 0.9074(3) 0.0360(9) Uani 1 1 d . . . . .
C16 C 0.8430(4) 0.4611(3) 0.9148(4) 0.0481(11) Uani 1 1 d . . . . .
H16A H 0.886397 0.479606 0.988108 0.058 Uiso 1 1 calc R U . . .
H16B H 0.781507 0.501910 0.886714 0.058 Uiso 1 1 calc R U . . .
H16C H 0.877828 0.474897 0.874198 0.058 Uiso 1 1 calc R U . . .
C17 C 0.9129(4) 0.2848(4) 0.9424(4) 0.0629(15) Uani 1 1 d . . . . .
H17A H 0.937156 0.293143 0.891413 0.075 Uiso 1 1 calc R U . . .
H17B H 0.899081 0.212216 0.947313 0.075 Uiso 1 1 calc R U . . .
H17C H 0.963957 0.309225 1.011022 0.075 Uiso 1 1 calc R U . . .
C18 C 0.7454(4) 0.3191(4) 0.7938(3) 0.0598(14) Uani 1 1 d . . . . .
H18A H 0.683618 0.358963 0.769023 0.072 Uiso 1 1 calc R U . . .
H18B H 0.729741 0.245784 0.789138 0.072 Uiso 1 1 calc R U . . .
H18C H 0.776960 0.334535 0.750378 0.072 Uiso 1 1 calc R U . . .
C19 C 0.6648(3) 0.3947(3) 0.9890(3) 0.0295(7) Uani 1 1 d . . . . .
C20 C 0.5831(4) 0.4106(4) 0.8756(4) 0.0577(13) Uani 1 1 d . . . . .
H20A H 0.528860 0.451825 0.874741 0.069 Uiso 1 1 calc R U . . .
H20B H 0.556817 0.343908 0.843088 0.069 Uiso 1 1 calc R U . . .
H20C H 0.611442 0.446350 0.836523 0.069 Uiso 1 1 calc R U . . .
C21 C 0.6193(4) 0.3417(3) 1.0498(4) 0.0526(12) Uani 1 1 d . . . . .
H21A H 0.566281 0.384961 1.049164 0.063 Uiso 1 1 calc R U . . .
H21B H 0.671220 0.330694 1.122245 0.063 Uiso 1 1 calc R U . . .
H21C H 0.591036 0.275553 1.017222 0.063 Uiso 1 1 calc R U . . .
C22 C 0.7042(3) 0.4995(3) 1.0374(3) 0.0430(10) Uani 1 1 d . . . . .
H22A H 0.649932 0.539308 1.038185 0.052 Uiso 1 1 calc R U . . .
H22B H 0.729564 0.535806 0.995901 0.052 Uiso 1 1 calc R U . . .
H22C H 0.758308 0.490779 1.109105 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6147(3) 0.1307(2) 0.8591(3) 0.0338(8) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C23 1.803(4) . ?
Rh1 N1 2.018(3) . ?
Rh1 P2 2.3210(9) . ?
Rh1 P1 2.3234(8) . ?
P1 C5 1.858(4) . ?
P1 C7 1.875(4) . ?
P1 C11 1.878(4) . ?
P2 C6 1.853(3) . ?
P2 C15 1.877(4) . ?
P2 C19 1.879(4) . ?
O1 C23 1.174(5) . ?
N1 C1 1.372(4) . ?
N1 C4 1.380(4) . ?
C1 C2 1.368(5) . ?
C1 C5 1.497(5) . ?
C2 C3 1.425(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(5) . ?
C3 H3 0.9500 . ?
C4 C6 1.491(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C10 1.523(5) . ?
C7 C8 1.529(5) . ?
C7 C9 1.532(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.512(6) . ?
C11 C14 1.530(6) . ?
C11 C13 1.538(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.527(6) . ?
C15 C16 1.528(5) . ?
C15 C17 1.533(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.523(5) . ?
C19 C21 1.525(5) . ?
C19 C20 1.534(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C23 Rh1 N1 179.22(13) . . ?
C23 Rh1 P2 98.11(11) . . ?
N1 Rh1 P2 81.35(7) . . ?
C23 Rh1 P1 99.37(11) . . ?
N1 Rh1 P1 81.23(7) . . ?
P2 Rh1 P1 161.44(3) . . ?
C5 P1 C7 103.44(17) . . ?
C5 P1 C11 104.71(19) . . ?
C7 P1 C11 112.75(17) . . ?
C5 P1 Rh1 103.46(11) . . ?
C7 P1 Rh1 117.61(11) . . ?
C11 P1 Rh1 112.98(12) . . ?
C6 P2 C15 103.58(18) . . ?
C6 P2 C19 104.49(16) . . ?
C15 P2 C19 112.65(17) . . ?
C6 P2 Rh1 102.93(11) . . ?
C15 P2 Rh1 112.65(12) . . ?
C19 P2 Rh1 118.46(12) . . ?
C1 N1 C4 107.6(3) . . ?
C1 N1 Rh1 126.2(2) . . ?
C4 N1 Rh1 125.3(2) . . ?
C2 C1 N1 109.4(3) . . ?
C2 C1 C5 132.7(3) . . ?
N1 C1 C5 117.8(3) . . ?
C1 C2 C3 107.1(3) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
C4 C3 C2 106.7(3) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
C3 C4 N1 109.2(3) . . ?
C3 C4 C6 132.9(3) . . ?
N1 C4 C6 117.8(3) . . ?
C1 C5 P1 109.6(2) . . ?
C1 C5 H5A 109.8 . . ?
P1 C5 H5A 109.8 . . ?
C1 C5 H5B 109.8 . . ?
P1 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C4 C6 P2 108.9(2) . . ?
C4 C6 H6A 109.9 . . ?
P2 C6 H6A 109.9 . . ?
C4 C6 H6B 109.9 . . ?
P2 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C10 C7 C8 108.9(3) . . ?
C10 C7 C9 109.0(3) . . ?
C8 C7 C9 109.2(4) . . ?
C10 C7 P1 115.0(3) . . ?
C8 C7 P1 105.1(3) . . ?
C9 C7 P1 109.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C14 108.7(4) . . ?
C12 C11 C13 109.6(4) . . ?
C14 C11 C13 108.0(3) . . ?
C12 C11 P1 110.5(3) . . ?
C14 C11 P1 105.0(3) . . ?
C13 C11 P1 114.8(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C16 109.7(3) . . ?
C18 C15 C17 107.8(4) . . ?
C16 C15 C17 108.5(4) . . ?
C18 C15 P2 109.6(3) . . ?
C16 C15 P2 115.1(3) . . ?
C17 C15 P2 105.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C21 109.0(3) . . ?
C22 C19 C20 108.3(3) . . ?
C21 C19 C20 109.0(4) . . ?
C22 C19 P2 114.6(3) . . ?
C21 C19 P2 105.8(2) . . ?
C20 C19 P2 110.0(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 Rh1 178.4(4) . . ?

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
C4 N1 C1 C2 -0.2(4) . . . . ?
Rh1 N1 C1 C2 169.2(2) . . . . ?
C4 N1 C1 C5 177.1(3) . . . . ?
Rh1 N1 C1 C5 -13.4(4) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
C5 C1 C2 C3 -176.9(4) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 N1 -0.5(4) . . . . ?
C2 C3 C4 C6 174.8(3) . . . . ?
C1 N1 C4 C3 0.5(4) . . . . ?
Rh1 N1 C4 C3 -169.1(2) . . . . ?
C1 N1 C4 C6 -175.7(3) . . . . ?
Rh1 N1 C4 C6 14.8(4) . . . . ?
C2 C1 C5 P1 -168.9(3) . . . . ?
N1 C1 C5 P1 14.5(4) . . . . ?
C7 P1 C5 C1 -133.0(3) . . . . ?
C11 P1 C5 C1 108.7(3) . . . . ?
Rh1 P1 C5 C1 -9.9(3) . . . . ?
C3 C4 C6 P2 163.5(3) . . . . ?
N1 C4 C6 P2 -21.5(4) . . . . ?
C15 P2 C6 C4 -99.4(3) . . . . ?
C19 P2 C6 C4 142.5(2) . . . . ?
Rh1 P2 C6 C4 18.1(2) . . . . ?
C5 P1 C7 C10 -47.3(3) . . . . ?
C11 P1 C7 C10 65.2(3) . . . . ?
Rh1 P1 C7 C10 -160.6(3) . . . . ?
C5 P1 C7 C8 72.4(3) . . . . ?
C11 P1 C7 C8 -175.1(3) . . . . ?
Rh1 P1 C7 C8 -40.9(3) . . . . ?
C5 P1 C7 C9 -170.5(3) . . . . ?
C11 P1 C7 C9 -57.9(3) . . . . ?
Rh1 P1 C7 C9 76.3(3) . . . . ?
C5 P1 C11 C12 -169.6(3) . . . . ?
C7 P1 C11 C12 78.6(4) . . . . ?
Rh1 P1 C11 C12 -57.7(3) . . . . ?
C5 P1 C11 C14 -52.6(3) . . . . ?
C7 P1 C11 C14 -164.3(3) . . . . ?
Rh1 P1 C11 C14 59.3(3) . . . . ?
C5 P1 C11 C13 65.9(3) . . . . ?
C7 P1 C11 C13 -45.9(4) . . . . ?
Rh1 P1 C11 C13 177.8(3) . . . . ?
C6 P2 C15 C18 168.1(3) . . . . ?
C19 P2 C15 C18 -79.5(3) . . . . ?
Rh1 P2 C15 C18 57.6(3) . . . . ?
C6 P2 C15 C16 -67.6(3) . . . . ?
C19 P2 C15 C16 44.7(4) . . . . ?
Rh1 P2 C15 C16 -178.1(3) . . . . ?
C6 P2 C15 C17 52.1(3) . . . . ?
C19 P2 C15 C17 164.4(3) . . . . ?
Rh1 P2 C15 C17 -58.4(3) . . . . ?
C6 P2 C19 C22 44.3(3) . . . . ?
C15 P2 C19 C22 -67.5(3) . . . . ?
Rh1 P2 C19 C22 158.0(2) . . . . ?
C6 P2 C19 C21 -75.9(3) . . . . ?
C15 P2 C19 C21 172.4(3) . . . . ?
Rh1 P2 C19 C21 37.9(3) . . . . ?
C6 P2 C19 C20 166.5(3) . . . . ?
C15 P2 C19 C20 54.8(3) . . . . ?
Rh1 P2 C19 C20 -79.7(3) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


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

data_20181103
_database_code_depnum_ccdc_archive 'CCDC 1950033'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki Tanabe'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C42 H82 Cl K N O8 P2 Rh'
_chemical_formula_moiety         'C42 H82 Cl K N O8 P2 Rh'
_chemical_formula_weight         968.52
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   30.3543(9)
_cell_length_b                   10.6969(4)
_cell_length_c                   31.0098(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.302(7)
_cell_angle_gamma                90.0000
_cell_volume                     10060.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    36022
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4128.00
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_T_max  0.966

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            47442
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.395
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11455
_reflns_number_gt                8793
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0758
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11455
_refine_ls_number_parameters     505
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0384P)²+10.1561P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
K K 0.2009 0.2494
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.37140(2) 0.03145(2) 0.13165(2) 0.02346(5) Uani 1 1 d . . . . .
K1 K 0.11171(2) -0.20033(5) 0.11808(2) 0.03642(13) Uani 1 1 d . . . . .
Cl1 Cl 0.42741(2) -0.07058(6) 0.09117(2) 0.03229(13) Uani 1 1 d . . . . .
P1 P 0.36180(2) 0.20563(6) 0.09050(2) 0.02582(13) Uani 1 1 d . . . . .
P2 P 0.36176(2) -0.12076(5) 0.18150(2) 0.02486(13) Uani 1 1 d . . . . .
O1 O 0.09758(6) -0.31145(17) 0.03665(5) 0.0365(4) Uani 1 1 d . . . . .
O2 O 0.04679(6) -0.37209(17) 0.10732(5) 0.0366(4) Uani 1 1 d . . . . .
O3 O 0.07077(5) -0.30224(17) 0.19252(5) 0.0377(4) Uani 1 1 d . . . . .
O4 O 0.12768(6) -0.09604(17) 0.20141(5) 0.0364(4) Uani 1 1 d . . . . .
O5 O 0.18112(6) -0.04370(16) 0.13108(5) 0.0344(4) Uani 1 1 d . . . . .
O6 O 0.15591(6) -0.10733(16) 0.04589(5) 0.0358(4) Uani 1 1 d . . . . .
O7 O 0.17385(8) -0.3826(2) 0.12555(7) 0.0613(6) Uani 1 1 d . . . . .
O8 O 0.05425(9) -0.0086(2) 0.10123(8) 0.0744(7) Uani 1 1 d . . . . .
N1 N 0.32696(6) 0.11777(18) 0.16731(6) 0.0291(4) Uani 1 1 d . . . . .
C1 C 0.30605(8) 0.2281(2) 0.15756(7) 0.0285(5) Uani 1 1 d . . . . .
C2 C 0.27963(8) 0.2609(2) 0.19091(7) 0.0309(5) Uani 1 1 d . . . . .
H2 H 0.261797 0.333576 0.192512 0.037 Uiso 1 1 calc R U . . .
C3 C 0.28425(8) 0.1651(2) 0.22229(7) 0.0305(5) Uani 1 1 d . . . . .
H3 H 0.269911 0.161148 0.248934 0.037 Uiso 1 1 calc R U . . .
C4 C 0.31348(8) 0.0787(2) 0.20691(7) 0.0283(5) Uani 1 1 d . . . . .
C5 C 0.31343(9) 0.2844(2) 0.11403(8) 0.0363(6) Uani 1 1 d . . . . .
H5A H 0.319134 0.375201 0.116978 0.044 Uiso 1 1 calc R U . . .
H5B H 0.286892 0.272677 0.094849 0.044 Uiso 1 1 calc R U . . .
C6 C 0.33324(9) -0.0387(2) 0.22520(7) 0.0341(5) Uani 1 1 d . . . . .
H6A H 0.309869 -0.092795 0.236471 0.041 Uiso 1 1 calc R U . . .
H6B H 0.354504 -0.018608 0.249240 0.041 Uiso 1 1 calc R U . . .
C7 C 0.32153(8) -0.2441(2) 0.16210(8) 0.0326(5) Uani 1 1 d . . . . .
C8 C 0.27738(8) -0.1778(3) 0.15418(10) 0.0458(7) Uani 1 1 d . . . . .
H8A H 0.267130 -0.145123 0.181547 0.055 Uiso 1 1 calc R U . . .
H8B H 0.281007 -0.108577 0.133925 0.055 Uiso 1 1 calc R U . . .
H8C H 0.255664 -0.237147 0.141983 0.055 Uiso 1 1 calc R U . . .
C9 C 0.31497(10) -0.3525(3) 0.19344(10) 0.0487(7) Uani 1 1 d . . . . .
H9A H 0.343064 -0.395982 0.198836 0.058 Uiso 1 1 calc R U . . .
H9B H 0.304444 -0.319857 0.220705 0.058 Uiso 1 1 calc R U . . .
H9C H 0.293191 -0.410983 0.180841 0.058 Uiso 1 1 calc R U . . .
C10 C 0.33614(10) -0.2933(3) 0.11872(9) 0.0491(7) Uani 1 1 d . . . . .
H10A H 0.364481 -0.336429 0.122796 0.059 Uiso 1 1 calc R U . . .
H10B H 0.313989 -0.351754 0.106795 0.059 Uiso 1 1 calc R U . . .
H10C H 0.339331 -0.223184 0.098737 0.059 Uiso 1 1 calc R U . . .
C11 C 0.41031(8) -0.1932(3) 0.21150(9) 0.0401(6) Uani 1 1 d . . . . .
C12 C 0.40137(11) -0.2529(3) 0.25536(9) 0.0573(9) Uani 1 1 d . . . . .
H12A H 0.387228 -0.191546 0.273750 0.069 Uiso 1 1 calc R U . . .
H12B H 0.381888 -0.325275 0.251000 0.069 Uiso 1 1 calc R U . . .
H12C H 0.429299 -0.280087 0.269297 0.069 Uiso 1 1 calc R U . . .
C13 C 0.43244(10) -0.2894(3) 0.18277(11) 0.0602(9) Uani 1 1 d . . . . .
H13A H 0.438164 -0.251469 0.154780 0.072 Uiso 1 1 calc R U . . .
H13B H 0.460361 -0.316585 0.196732 0.072 Uiso 1 1 calc R U . . .
H13C H 0.412950 -0.361774 0.178434 0.072 Uiso 1 1 calc R U . . .
C14 C 0.44237(11) -0.0834(4) 0.21891(12) 0.0703(11) Uani 1 1 d . . . . .
H14A H 0.428863 -0.020597 0.237230 0.084 Uiso 1 1 calc R U . . .
H14B H 0.469719 -0.113811 0.233126 0.084 Uiso 1 1 calc R U . . .
H14C H 0.448959 -0.045683 0.191094 0.084 Uiso 1 1 calc R U . . .
C15 C 0.40679(8) 0.3263(2) 0.09531(8) 0.0330(5) Uani 1 1 d . . . . .
C16 C 0.39925(10) 0.4465(2) 0.06943(9) 0.0444(7) Uani 1 1 d . . . . .
H16A H 0.371224 0.484336 0.077102 0.053 Uiso 1 1 calc R U . . .
H16B H 0.423382 0.505118 0.076062 0.053 Uiso 1 1 calc R U . . .
H16C H 0.398297 0.427050 0.038522 0.053 Uiso 1 1 calc R U . . .
C17 C 0.41027(10) 0.3571(3) 0.14399(9) 0.0474(7) Uani 1 1 d . . . . .
H17A H 0.382681 0.395382 0.152724 0.057 Uiso 1 1 calc R U . . .
H17B H 0.415637 0.280050 0.160463 0.057 Uiso 1 1 calc R U . . .
H17C H 0.434707 0.415479 0.149679 0.057 Uiso 1 1 calc R U . . .
C18 C 0.45048(8) 0.2671(3) 0.08339(10) 0.0442(7) Uani 1 1 d . . . . .
H18A H 0.455269 0.190050 0.100019 0.053 Uiso 1 1 calc R U . . .
H18B H 0.449545 0.247621 0.052491 0.053 Uiso 1 1 calc R U . . .
H18C H 0.474630 0.325689 0.090031 0.053 Uiso 1 1 calc R U . . .
C19 C 0.34272(8) 0.1849(2) 0.03238(8) 0.0334(5) Uani 1 1 d . . . . .
C20 C 0.31039(10) 0.0747(3) 0.03243(10) 0.0524(8) Uani 1 1 d . . . . .
H20A H 0.324849 0.002196 0.046179 0.063 Uiso 1 1 calc R U . . .
H20B H 0.284461 0.097799 0.048500 0.063 Uiso 1 1 calc R U . . .
H20C H 0.301214 0.053618 0.002655 0.063 Uiso 1 1 calc R U . . .
C21 C 0.38201(9) 0.1453(3) 0.00566(8) 0.0478(7) Uani 1 1 d . . . . .
H21A H 0.396791 0.073303 0.019419 0.057 Uiso 1 1 calc R U . . .
H21B H 0.371399 0.122340 -0.023537 0.057 Uiso 1 1 calc R U . . .
H21C H 0.402871 0.214897 0.004091 0.057 Uiso 1 1 calc R U . . .
C22 C 0.31971(10) 0.2973(3) 0.01085(9) 0.0481(7) Uani 1 1 d . . . . .
H22A H 0.340125 0.368243 0.010663 0.058 Uiso 1 1 calc R U . . .
H22B H 0.310515 0.275686 -0.018878 0.058 Uiso 1 1 calc R U . . .
H22C H 0.293762 0.319867 0.026966 0.058 Uiso 1 1 calc R U . . .
C23 C 0.18298(9) 0.0277(3) 0.16988(8) 0.0394(6) Uani 1 1 d . . . . .
H23A H 0.161436 0.097087 0.167765 0.047 Uiso 1 1 calc R U . . .
H23B H 0.212803 0.063719 0.174738 0.047 Uiso 1 1 calc R U . . .
C24 C 0.17242(9) -0.0568(3) 0.20653(8) 0.0386(6) Uani 1 1 d . . . . .
H24A H 0.192146 -0.130529 0.206826 0.046 Uiso 1 1 calc R U . . .
H24B H 0.177014 -0.011942 0.234267 0.046 Uiso 1 1 calc R U . . .
C25 C 0.11447(9) -0.1679(3) 0.23755(8) 0.0428(7) Uani 1 1 d . . . . .
H25A H 0.114689 -0.114956 0.263757 0.051 Uiso 1 1 calc R U . . .
H25B H 0.135126 -0.238335 0.242843 0.051 Uiso 1 1 calc R U . . .
C26 C 0.06907(9) -0.2163(3) 0.22763(8) 0.0437(7) Uani 1 1 d . . . . .
H26A H 0.057732 -0.258760 0.253283 0.052 Uiso 1 1 calc R U . . .
H26B H 0.049015 -0.146168 0.219789 0.052 Uiso 1 1 calc R U . . .
C27 C 0.02866(8) -0.3524(3) 0.18070(8) 0.0414(6) Uani 1 1 d . . . . .
H27A H 0.008143 -0.283902 0.172203 0.050 Uiso 1 1 calc R U . . .
H27B H 0.016527 -0.396877 0.205572 0.050 Uiso 1 1 calc R U . . .
C28 C 0.03307(9) -0.4407(3) 0.14384(9) 0.0420(6) Uani 1 1 d . . . . .
H28A H 0.055078 -0.506092 0.151612 0.050 Uiso 1 1 calc R U . . .
H28B H 0.004452 -0.482017 0.137006 0.050 Uiso 1 1 calc R U . . .
C29 C 0.04532(9) -0.4444(3) 0.06860(9) 0.0423(7) Uani 1 1 d . . . . .
H29A H 0.015997 -0.484014 0.064337 0.051 Uiso 1 1 calc R U . . .
H29B H 0.067882 -0.511194 0.070541 0.051 Uiso 1 1 calc R U . . .
C30 C 0.05397(8) -0.3597(3) 0.03156(8) 0.0407(6) Uani 1 1 d . . . . .
H30A H 0.050689 -0.406577 0.004087 0.049 Uiso 1 1 calc R U . . .
H30B H 0.032448 -0.290154 0.030704 0.049 Uiso 1 1 calc R U . . .
C31 C 0.10926(10) -0.2345(3) 0.00120(8) 0.0423(6) Uani 1 1 d . . . . .
H31A H 0.088709 -0.162852 -0.001776 0.051 Uiso 1 1 calc R U . . .
H31B H 0.107424 -0.283311 -0.025939 0.051 Uiso 1 1 calc R U . . .
C32 C 0.15509(9) -0.1887(3) 0.00960(8) 0.0399(6) Uani 1 1 d . . . . .
H32A H 0.175120 -0.260344 0.015354 0.048 Uiso 1 1 calc R U . . .
H32B H 0.165263 -0.143486 -0.016022 0.048 Uiso 1 1 calc R U . . .
C33 C 0.19906(9) -0.0659(3) 0.05804(8) 0.0402(6) Uani 1 1 d . . . . .
H33A H 0.212491 -0.023994 0.033314 0.048 Uiso 1 1 calc R U . . .
H33B H 0.217743 -0.138222 0.066682 0.048 Uiso 1 1 calc R U . . .
C34 C 0.19637(9) 0.0236(3) 0.09503(8) 0.0415(6) Uani 1 1 d . . . . .
H34A H 0.225766 0.060022 0.102094 0.050 Uiso 1 1 calc R U . . .
H34B H 0.175744 0.092533 0.087324 0.050 Uiso 1 1 calc R U . . .
C35 C 0.04426(17) 0.0476(4) 0.06062(13) 0.0883(13) Uani 1 1 d . . . . .
H35A H 0.022694 -0.004119 0.043774 0.106 Uiso 1 1 calc R U . . .
H35B H 0.071316 0.055325 0.044018 0.106 Uiso 1 1 calc R U . . .
C36 C 0.02540(18) 0.1738(5) 0.06881(17) 0.1076(17) Uani 1 1 d . . . . .
H36A H -0.007202 0.172366 0.066021 0.129 Uiso 1 1 calc R U . . .
H36B H 0.036754 0.236595 0.048620 0.129 Uiso 1 1 calc R U . . .
C37 C 0.04083(17) 0.2006(4) 0.11408(18) 0.1026(16) Uani 1 1 d . . . . .
H37A H 0.070291 0.240473 0.115051 0.123 Uiso 1 1 calc R U . . .
H37B H 0.019836 0.255631 0.128662 0.123 Uiso 1 1 calc R U . . .
C38 C 0.04258(16) 0.0741(4) 0.13420(14) 0.0857(13) Uani 1 1 d . . . . .
H38A H 0.064842 0.071795 0.158412 0.103 Uiso 1 1 calc R U . . .
H38B H 0.013521 0.051301 0.145291 0.103 Uiso 1 1 calc R U . . .
C39 C 0.19092(13) -0.4583(4) 0.09320(11) 0.0684(10) Uani 1 1 d . . . . .
H39A H 0.221365 -0.432321 0.087176 0.082 Uiso 1 1 calc R U . . .
H39B H 0.172518 -0.451067 0.066221 0.082 Uiso 1 1 calc R U . . .
C40 C 0.19059(16) -0.5906(4) 0.10949(11) 0.0881(14) Uani 1 1 d . . . . .
H40A H 0.175027 -0.646337 0.088443 0.106 Uiso 1 1 calc R U . . .
H40B H 0.221025 -0.621834 0.114787 0.106 Uiso 1 1 calc R U . . .
C41 C 0.16669(11) -0.5843(3) 0.15066(12) 0.0640(9) Uani 1 1 d . . . . .
H41A H 0.134970 -0.603421 0.145783 0.077 Uiso 1 1 calc R U . . .
H41B H 0.179558 -0.642882 0.172442 0.077 Uiso 1 1 calc R U . . .
C42 C 0.17339(13) -0.4536(3) 0.16409(10) 0.0606(9) Uani 1 1 d . . . . .
H42A H 0.149174 -0.425670 0.182244 0.073 Uiso 1 1 calc R U . . .
H42B H 0.201684 -0.444360 0.180803 0.073 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N1 2.0036(18) . ?
Rh1 P1 2.2705(6) . ?
Rh1 P2 2.2721(6) . ?
Rh1 Cl1 2.4143(6) . ?
K1 O2 2.7051(18) . ?
K1 O5 2.7093(17) . ?
K1 O7 2.716(2) . ?
K1 O8 2.729(3) . ?
K1 O1 2.8083(17) . ?
K1 O6 2.8359(17) . ?
K1 O4 2.8385(18) . ?
K1 O3 2.8796(17) . ?
P1 C5 1.866(2) . ?
P1 C15 1.881(3) . ?
P1 C19 1.884(2) . ?
P2 C6 1.857(2) . ?
P2 C11 1.878(3) . ?
P2 C7 1.880(3) . ?
O1 C30 1.424(3) . ?
O1 C31 1.429(3) . ?
O2 C29 1.427(3) . ?
O2 C28 1.426(3) . ?
O3 C27 1.421(3) . ?
O3 C26 1.428(3) . ?
O4 C24 1.424(3) . ?
O4 C25 1.429(3) . ?
O5 C34 1.423(3) . ?
O5 C23 1.424(3) . ?
O6 C33 1.419(3) . ?
O6 C32 1.422(3) . ?
O7 C39 1.405(4) . ?
O7 C42 1.417(4) . ?
O8 C35 1.417(5) . ?
O8 C38 1.408(4) . ?
N1 C4 1.375(3) . ?
N1 C1 1.368(3) . ?
C1 C2 1.379(3) . ?
C1 C5 1.503(3) . ?
C2 C3 1.416(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C6 1.494(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.528(4) . ?
C7 C10 1.526(3) . ?
C7 C9 1.531(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.534(4) . ?
C11 C12 1.537(4) . ?
C11 C14 1.537(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.528(3) . ?
C15 C16 1.528(3) . ?
C15 C17 1.545(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.530(4) . ?
C19 C20 1.534(4) . ?
C19 C21 1.539(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.496(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.493(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.493(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.494(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.488(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.499(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.492(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.490(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.491(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.503(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.495(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.470(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 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
N1 Rh1 P1 81.83(6) . . ?
N1 Rh1 P2 81.19(6) . . ?
P1 Rh1 P2 162.42(2) . . ?
N1 Rh1 Cl1 177.45(6) . . ?
P1 Rh1 Cl1 98.97(2) . . ?
P2 Rh1 Cl1 98.19(2) . . ?
O2 K1 O5 175.33(6) . . ?
O2 K1 O7 91.32(7) . . ?
O5 K1 O7 84.14(7) . . ?
O2 K1 O8 91.72(7) . . ?
O5 K1 O8 92.92(7) . . ?
O7 K1 O8 172.76(7) . . ?
O2 K1 O1 61.15(5) . . ?
O5 K1 O1 119.04(5) . . ?
O7 K1 O1 81.57(6) . . ?
O8 K1 O1 94.16(7) . . ?
O2 K1 O6 120.42(5) . . ?
O5 K1 O6 60.71(5) . . ?
O7 K1 O6 88.29(6) . . ?
O8 K1 O6 84.50(7) . . ?
O1 K1 O6 59.92(5) . . ?
O2 K1 O4 118.43(5) . . ?
O5 K1 O4 61.19(5) . . ?
O7 K1 O4 96.42(6) . . ?
O8 K1 O4 87.90(7) . . ?
O1 K1 O4 177.90(6) . . ?
O6 K1 O4 120.79(5) . . ?
O2 K1 O3 60.40(5) . . ?
O5 K1 O3 118.22(5) . . ?
O7 K1 O3 88.88(6) . . ?
O8 K1 O3 98.33(7) . . ?
O1 K1 O3 120.36(5) . . ?
O6 K1 O3 177.07(6) . . ?
O4 K1 O3 58.83(5) . . ?
C5 P1 C15 103.83(12) . . ?
C5 P1 C19 102.17(12) . . ?
C15 P1 C19 110.54(11) . . ?
C5 P1 Rh1 103.65(8) . . ?
C15 P1 Rh1 116.25(8) . . ?
C19 P1 Rh1 117.97(8) . . ?
C6 P2 C11 102.30(12) . . ?
C6 P2 C7 104.44(11) . . ?
C11 P2 C7 110.83(12) . . ?
C6 P2 Rh1 103.55(8) . . ?
C11 P2 Rh1 120.84(8) . . ?
C7 P2 Rh1 112.63(8) . . ?
C30 O1 C31 112.5(2) . . ?
C30 O1 K1 111.16(13) . . ?
C31 O1 K1 114.46(14) . . ?
C29 O2 C28 112.9(2) . . ?
C29 O2 K1 118.01(14) . . ?
C28 O2 K1 119.10(14) . . ?
C27 O3 C26 112.3(2) . . ?
C27 O3 K1 110.41(14) . . ?
C26 O3 K1 113.42(15) . . ?
C24 O4 C25 111.6(2) . . ?
C24 O4 K1 110.15(13) . . ?
C25 O4 K1 117.35(14) . . ?
C34 O5 C23 112.92(19) . . ?
C34 O5 K1 118.15(14) . . ?
C23 O5 K1 117.48(14) . . ?
C33 O6 C32 112.8(2) . . ?
C33 O6 K1 111.15(14) . . ?
C32 O6 K1 114.59(14) . . ?
C39 O7 C42 108.0(2) . . ?
C39 O7 K1 128.9(2) . . ?
C42 O7 K1 115.26(18) . . ?
C35 O8 C38 109.2(3) . . ?
C35 O8 K1 126.9(2) . . ?
C38 O8 K1 120.7(2) . . ?
C4 N1 C1 107.91(18) . . ?
C4 N1 Rh1 125.72(16) . . ?
C1 N1 Rh1 126.32(15) . . ?
N1 C1 C2 109.4(2) . . ?
N1 C1 C5 117.35(19) . . ?
C2 C1 C5 133.1(2) . . ?
C1 C2 C3 106.7(2) . . ?
C1 C2 H2 126.7 . . ?
C3 C2 H2 126.7 . . ?
C4 C3 C2 107.1(2) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
N1 C4 C3 108.9(2) . . ?
N1 C4 C6 117.73(19) . . ?
C3 C4 C6 133.3(2) . . ?
C1 C5 P1 108.55(16) . . ?
C1 C5 H5A 110.0 . . ?
P1 C5 H5A 110.0 . . ?
C1 C5 H5B 110.0 . . ?
P1 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C4 C6 P2 108.19(15) . . ?
C4 C6 H6A 110.1 . . ?
P2 C6 H6A 110.1 . . ?
C4 C6 H6B 110.1 . . ?
P2 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C8 C7 C10 107.6(2) . . ?
C8 C7 C9 108.5(2) . . ?
C10 C7 C9 110.4(2) . . ?
C8 C7 P2 106.26(18) . . ?
C10 C7 P2 108.41(17) . . ?
C9 C7 P2 115.32(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 109.4(2) . . ?
C13 C11 C14 108.1(3) . . ?
C12 C11 C14 108.6(3) . . ?
C13 C11 P2 110.03(19) . . ?
C12 C11 P2 116.56(19) . . ?
C14 C11 P2 103.8(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C16 109.6(2) . . ?
C18 C15 C17 107.4(2) . . ?
C16 C15 C17 109.7(2) . . ?
C18 C15 P1 109.31(17) . . ?
C16 C15 P1 116.29(19) . . ?
C17 C15 P1 104.18(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C20 108.9(2) . . ?
C22 C19 C21 109.4(2) . . ?
C20 C19 C21 107.3(2) . . ?
C22 C19 P1 116.28(19) . . ?
C20 C19 P1 105.15(17) . . ?
C21 C19 P1 109.42(18) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 C24 108.4(2) . . ?
O5 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
O5 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
O4 C24 C23 109.0(2) . . ?
O4 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
O4 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O4 C25 C26 108.1(2) . . ?
O4 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
O4 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
O3 C26 C25 108.6(2) . . ?
O3 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
O3 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.3 . . ?
O3 C27 C28 109.2(2) . . ?
O3 C27 H27A 109.8 . . ?
C28 C27 H27A 109.8 . . ?
O3 C27 H27B 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
O2 C28 C27 108.7(2) . . ?
O2 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
O2 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.3 . . ?
O2 C29 C30 108.5(2) . . ?
O2 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
O2 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
O1 C30 C29 109.0(2) . . ?
O1 C30 H30A 109.9 . . ?
C29 C30 H30A 109.9 . . ?
O1 C30 H30B 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
O1 C31 C32 108.3(2) . . ?
O1 C31 H31A 110.0 . . ?
C32 C31 H31A 110.0 . . ?
O1 C31 H31B 110.0 . . ?
C32 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
O6 C32 C31 109.1(2) . . ?
O6 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 . . ?
O6 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O6 C33 C34 108.9(2) . . ?
O6 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O6 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O5 C34 C33 107.9(2) . . ?
O5 C34 H34A 110.1 . . ?
C33 C34 H34A 110.1 . . ?
O5 C34 H34B 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
O8 C35 C36 107.6(4) . . ?
O8 C35 H35A 110.2 . . ?
C36 C35 H35A 110.2 . . ?
O8 C35 H35B 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C35 C36 C37 103.1(4) . . ?
C35 C36 H36A 111.1 . . ?
C37 C36 H36A 111.1 . . ?
C35 C36 H36B 111.1 . . ?
C37 C36 H36B 111.1 . . ?
H36A C36 H36B 109.1 . . ?
C38 C37 C36 102.9(4) . . ?
C38 C37 H37A 111.2 . . ?
C36 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
C36 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
O8 C38 C37 105.8(3) . . ?
O8 C38 H38A 110.6 . . ?
C37 C38 H38A 110.6 . . ?
O8 C38 H38B 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
O7 C39 C40 107.2(3) . . ?
O7 C39 H39A 110.3 . . ?
C40 C39 H39A 110.3 . . ?
O7 C39 H39B 110.3 . . ?
C40 C39 H39B 110.3 . . ?
H39A C39 H39B 108.5 . . ?
C41 C40 C39 104.8(3) . . ?
C41 C40 H40A 110.8 . . ?
C39 C40 H40A 110.8 . . ?
C41 C40 H40B 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
C42 C41 C40 102.6(3) . . ?
C42 C41 H41A 111.2 . . ?
C40 C41 H41A 111.2 . . ?
C42 C41 H41B 111.2 . . ?
C40 C41 H41B 111.2 . . ?
H41A C41 H41B 109.2 . . ?
O7 C42 C41 106.1(3) . . ?
O7 C42 H42A 110.5 . . ?
C41 C42 H42A 110.5 . . ?
O7 C42 H42B 110.5 . . ?
C41 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?

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
C4 N1 C1 C2 0.7(3) . . . . ?
Rh1 N1 C1 C2 -176.84(16) . . . . ?
C4 N1 C1 C5 -175.9(2) . . . . ?
Rh1 N1 C1 C5 6.5(3) . . . . ?
N1 C1 C2 C3 -0.7(3) . . . . ?
C5 C1 C2 C3 175.2(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 N1 C4 C3 -0.4(3) . . . . ?
Rh1 N1 C4 C3 177.14(16) . . . . ?
C1 N1 C4 C6 -178.0(2) . . . . ?
Rh1 N1 C4 C6 -0.4(3) . . . . ?
C2 C3 C4 N1 0.0(3) . . . . ?
C2 C3 C4 C6 177.0(3) . . . . ?
N1 C1 C5 P1 -14.7(3) . . . . ?
C2 C1 C5 P1 169.6(2) . . . . ?
C15 P1 C5 C1 -106.51(19) . . . . ?
C19 P1 C5 C1 138.49(18) . . . . ?
Rh1 P1 C5 C1 15.4(2) . . . . ?
N1 C4 C6 P2 -13.6(3) . . . . ?
C3 C4 C6 P2 169.6(2) . . . . ?
C11 P2 C6 C4 145.33(18) . . . . ?
C7 P2 C6 C4 -99.07(19) . . . . ?
Rh1 P2 C6 C4 19.01(19) . . . . ?
C6 P2 C7 C8 49.5(2) . . . . ?
C11 P2 C7 C8 158.99(18) . . . . ?
Rh1 P2 C7 C8 -62.17(18) . . . . ?
C6 P2 C7 C10 164.92(19) . . . . ?
C11 P2 C7 C10 -85.6(2) . . . . ?
Rh1 P2 C7 C10 53.2(2) . . . . ?
C6 P2 C7 C9 -70.8(2) . . . . ?
C11 P2 C7 C9 38.7(2) . . . . ?
Rh1 P2 C7 C9 177.55(16) . . . . ?
C6 P2 C11 C13 167.4(2) . . . . ?
C7 P2 C11 C13 56.5(2) . . . . ?
Rh1 P2 C11 C13 -78.5(2) . . . . ?
C6 P2 C11 C12 42.1(3) . . . . ?
C7 P2 C11 C12 -68.7(3) . . . . ?
Rh1 P2 C11 C12 156.3(2) . . . . ?
C6 P2 C11 C14 -77.2(2) . . . . ?
C7 P2 C11 C14 171.9(2) . . . . ?
Rh1 P2 C11 C14 37.0(2) . . . . ?
C5 P1 C15 C18 171.50(18) . . . . ?
C19 P1 C15 C18 -79.6(2) . . . . ?
Rh1 P1 C15 C18 58.4(2) . . . . ?
C5 P1 C15 C16 -63.8(2) . . . . ?
C19 P1 C15 C16 45.1(2) . . . . ?
Rh1 P1 C15 C16 -176.94(15) . . . . ?
C5 P1 C15 C17 57.0(2) . . . . ?
C19 P1 C15 C17 165.89(17) . . . . ?
Rh1 P1 C15 C17 -56.11(19) . . . . ?
C5 P1 C19 C22 44.1(2) . . . . ?
C15 P1 C19 C22 -65.9(2) . . . . ?
Rh1 P1 C19 C22 156.89(17) . . . . ?
C5 P1 C19 C20 -76.4(2) . . . . ?
C15 P1 C19 C20 173.59(18) . . . . ?
Rh1 P1 C19 C20 36.4(2) . . . . ?
C5 P1 C19 C21 168.56(19) . . . . ?
C15 P1 C19 C21 58.6(2) . . . . ?
Rh1 P1 C19 C21 -78.6(2) . . . . ?
C34 O5 C23 C24 -172.1(2) . . . . ?
K1 O5 C23 C24 45.0(2) . . . . ?
C25 O4 C24 C23 -174.7(2) . . . . ?
K1 O4 C24 C23 53.2(2) . . . . ?
O5 C23 C24 O4 -66.3(3) . . . . ?
C24 O4 C25 C26 -174.1(2) . . . . ?
K1 O4 C25 C26 -45.7(3) . . . . ?
C27 O3 C26 C25 -179.6(2) . . . . ?
K1 O3 C26 C25 -53.5(3) . . . . ?
O4 C25 C26 O3 65.7(3) . . . . ?
C26 O3 C27 C28 179.8(2) . . . . ?
K1 O3 C27 C28 52.1(2) . . . . ?
C29 O2 C28 C27 -170.8(2) . . . . ?
K1 O2 C28 C27 44.3(3) . . . . ?
O3 C27 C28 O2 -64.7(3) . . . . ?
C28 O2 C29 C30 172.0(2) . . . . ?
K1 O2 C29 C30 -42.6(3) . . . . ?
C31 O1 C30 C29 176.9(2) . . . . ?
K1 O1 C30 C29 -53.3(2) . . . . ?
O2 C29 C30 O1 64.2(3) . . . . ?
C30 O1 C31 C32 179.9(2) . . . . ?
K1 O1 C31 C32 51.8(2) . . . . ?
C33 O6 C32 C31 175.9(2) . . . . ?
K1 O6 C32 C31 47.4(2) . . . . ?
O1 C31 C32 O6 -66.2(3) . . . . ?
C32 O6 C33 C34 177.4(2) . . . . ?
K1 O6 C33 C34 -52.3(2) . . . . ?
C23 O5 C34 C33 171.9(2) . . . . ?
K1 O5 C34 C33 -45.5(3) . . . . ?
O6 C33 C34 O5 65.4(3) . . . . ?
C38 O8 C35 C36 0.4(5) . . . . ?
K1 O8 C35 C36 -159.2(3) . . . . ?
O8 C35 C36 C37 20.1(5) . . . . ?
C35 C36 C37 C38 -31.6(5) . . . . ?
C35 O8 C38 C37 -20.9(5) . . . . ?
K1 O8 C38 C37 140.2(3) . . . . ?
C36 C37 C38 O8 32.9(5) . . . . ?
C42 O7 C39 C40 14.2(4) . . . . ?
K1 O7 C39 C40 -132.8(3) . . . . ?
O7 C39 C40 C41 7.2(4) . . . . ?
C39 C40 C41 C42 -24.6(4) . . . . ?
C39 O7 C42 C41 -30.7(4) . . . . ?
K1 O7 C42 C41 121.4(2) . . . . ?
C40 C41 C42 O7 33.9(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


