# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

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

data_h2
_database_code_depnum_ccdc_archive 'CCDC 1967061'
loop_
_audit_author_name
_audit_author_address
'Chunhui Zhou'
;KAUST
Saudi Arabia
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H38 N3 O2 P2 Rh'
_chemical_formula_weight         541.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.9777(7)
_cell_length_b                   10.8470(5)
_cell_length_c                   16.3690(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.0770(10)
_cell_angle_gamma                90
_cell_volume                     2681.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9091
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      66.53

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   0.331
_exptl_transmission_factor_max   0.390
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    6.444
_shelx_estimated_absorpt_T_min   0.331
_shelx_estimated_absorpt_T_max   0.390
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44441
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.926
_diffrn_reflns_theta_max         76.979
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             5217
_reflns_number_gt                5166
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+3.1014P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00156(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5217
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.18552(16) 0.6818(2) -0.05126(17) 0.0305(5) Uani 1 1 d . . . . .
C2 C 0.11987(18) 0.7564(2) -0.12238(19) 0.0361(6) Uani 1 1 d . . . . .
C3 C 0.05989(18) 0.6916(3) -0.19506(18) 0.0373(6) Uani 1 1 d . . . . .
H3 H 0.0215 0.7368 -0.2422 0.045 Uiso 1 1 calc R U . . .
C4 C 0.05801(18) 0.5664(3) -0.19647(19) 0.0382(6) Uani 1 1 d . . . . .
H4 H 0.0181 0.5246 -0.2445 0.046 Uiso 1 1 calc R U . . .
C5 C 0.11817(15) 0.4943(2) -0.12313(16) 0.0294(5) Uani 1 1 d . . . . .
C6 C 0.3413(2) 0.3616(3) 0.1290(2) 0.0485(7) Uani 1 1 d . . . . .
C7 C 0.2902(3) 0.7036(3) 0.1908(2) 0.0626(10) Uani 1 1 d . . . . .
C8 C 0.1956(3) 0.6676(6) 0.1750(3) 0.0915(16) Uani 1 1 d . . . . .
H8A H 0.1879 0.5799 0.1603 0.137 Uiso 1 1 calc R U . . .
H8B H 0.1570 0.7165 0.1272 0.137 Uiso 1 1 calc R U . . .
H8C H 0.1802 0.6830 0.2273 0.137 Uiso 1 1 calc R U . . .
C9 C 0.3465(4) 0.6329(4) 0.2718(3) 0.0787(13) Uani 1 1 d . . . . .
H9A H 0.3267 0.6542 0.3208 0.118 Uiso 1 1 calc R U . . .
H9B H 0.4089 0.6555 0.2853 0.118 Uiso 1 1 calc R U . . .
H9C H 0.3395 0.5440 0.2609 0.118 Uiso 1 1 calc R U . . .
C10 C 0.3026(6) 0.8425(4) 0.2065(4) 0.128(3) Uani 1 1 d . . . . .
H10A H 0.2756 0.8866 0.1520 0.192 Uiso 1 1 calc R U . . .
H10B H 0.3660 0.8616 0.2291 0.192 Uiso 1 1 calc R U . . .
H10C H 0.2742 0.8681 0.2485 0.192 Uiso 1 1 calc R U . . .
C11 C 0.4895(2) 0.6156(4) 0.1518(3) 0.0716(11) Uani 1 1 d . . . . .
H11A H 0.5481 0.6307 0.1468 0.107 Uiso 1 1 calc R U . . .
H11B H 0.4753 0.5277 0.1433 0.107 Uiso 1 1 calc R U . . .
H11C H 0.4895 0.6406 0.2093 0.107 Uiso 1 1 calc R U . . .
C12 C 0.4203(2) 0.6901(3) 0.0834(3) 0.0558(9) Uani 1 1 d . . . . .
C13 C 0.4412(3) 0.8270(4) 0.0955(5) 0.125(3) Uani 1 1 d . . . . .
H13A H 0.4447 0.8516 0.1541 0.188 Uiso 1 1 calc R U . . .
H13B H 0.3944 0.8742 0.0533 0.188 Uiso 1 1 calc R U . . .
H13C H 0.4981 0.8435 0.0869 0.188 Uiso 1 1 calc R U . . .
C14 C 0.4176(3) 0.6487(5) -0.0094(3) 0.0855(15) Uani 1 1 d . . . . .
H14A H 0.4756 0.6631 -0.0160 0.128 Uiso 1 1 calc R U . . .
H14B H 0.3725 0.6965 -0.0529 0.128 Uiso 1 1 calc R U . . .
H14C H 0.4030 0.5608 -0.0171 0.128 Uiso 1 1 calc R U . . .
C15 C 0.1102(2) 0.2151(3) 0.00800(19) 0.0425(6) Uani 1 1 d . . . . .
C16 C 0.0691(3) 0.3173(4) 0.0466(4) 0.0873(16) Uani 1 1 d . . . . .
H16A H 0.0328 0.3707 0.0002 0.131 Uiso 1 1 calc R U . . .
H16B H 0.1162 0.3663 0.0870 0.131 Uiso 1 1 calc R U . . .
H16C H 0.0319 0.2807 0.0774 0.131 Uiso 1 1 calc R U . . .
C17 C 0.1619(3) 0.1302(6) 0.0820(4) 0.108(2) Uani 1 1 d . . . . .
H17A H 0.1219 0.0970 0.1109 0.161 Uiso 1 1 calc R U . . .
H17B H 0.2094 0.1770 0.1237 0.161 Uiso 1 1 calc R U . . .
H17C H 0.1877 0.0621 0.0588 0.161 Uiso 1 1 calc R U . . .
C18 C 0.0379(2) 0.1426(3) -0.0589(2) 0.0538(8) Uani 1 1 d . . . . .
H18A H 0.0644 0.0721 -0.0788 0.081 Uiso 1 1 calc R U . . .
H18B H 0.0084 0.1961 -0.1081 0.081 Uiso 1 1 calc R U . . .
H18C H -0.0055 0.1130 -0.0328 0.081 Uiso 1 1 calc R U . . .
C19 C 0.2962(3) 0.1047(5) -0.0391(3) 0.0927(17) Uani 1 1 d . . . . .
H19A H 0.3335 0.0614 -0.0670 0.139 Uiso 1 1 calc R U . . .
H19B H 0.2585 0.0450 -0.0227 0.139 Uiso 1 1 calc R U . . .
H19C H 0.3339 0.1473 0.0127 0.139 Uiso 1 1 calc R U . . .
C20 C 0.23812(18) 0.1988(3) -0.1021(2) 0.0429(7) Uani 1 1 d . . . . .
C21 C 0.2917(3) 0.2880(4) -0.1363(3) 0.0794(14) Uani 1 1 d . . . . .
H21A H 0.3358 0.3291 -0.0878 0.119 Uiso 1 1 calc R U . . .
H21B H 0.2521 0.3499 -0.1729 0.119 Uiso 1 1 calc R U . . .
H21C H 0.3218 0.2428 -0.1705 0.119 Uiso 1 1 calc R U . . .
C22 C 0.1759(2) 0.1336(3) -0.1828(2) 0.0533(8) Uani 1 1 d . . . . .
H22A H 0.2112 0.0941 -0.2144 0.080 Uiso 1 1 calc R U . . .
H22B H 0.1360 0.1943 -0.2202 0.080 Uiso 1 1 calc R U . . .
H22C H 0.1411 0.0710 -0.1650 0.080 Uiso 1 1 calc R U . . .
N1 N 0.17934(13) 0.55501(18) -0.05504(14) 0.0282(4) Uani 1 1 d . . . . .
N2 N 0.11045(13) 0.3758(2) -0.12730(14) 0.0313(4) Uani 1 1 d . . . . .
N3 N 0.24330(15) 0.7411(2) 0.00931(16) 0.0368(5) Uani 1 1 d . . . . .
O1 O 0.1158(2) 0.8692(2) -0.1151(2) 0.0727(8) Uani 1 1 d . . . . .
O2 O 0.3900(2) 0.3036(3) 0.1824(2) 0.0877(10) Uani 1 1 d . . . . .
P1 P 0.18319(4) 0.29837(5) -0.04132(4) 0.02737(14) Uani 1 1 d . . . . .
P2 P 0.31158(4) 0.64860(6) 0.08914(4) 0.03505(16) Uani 1 1 d . . . . .
Rh1 Rh 0.26454(2) 0.45312(2) 0.04347(2) 0.02811(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N3 1.285(3) . ?
C1 N1 1.379(3) . ?
C1 C2 1.520(4) . ?
C2 O1 1.233(4) . ?
C2 C3 1.443(4) . ?
C3 C4 1.358(4) . ?
C4 C5 1.491(4) . ?
C5 N2 1.291(3) . ?
C5 N1 1.385(3) . ?
C6 O2 1.150(4) . ?
C6 Rh1 1.824(3) . ?
C7 C8 1.499(7) . ?
C7 C10 1.530(6) . ?
C7 C9 1.541(6) . ?
C7 P2 1.901(4) . ?
C11 C12 1.523(5) . ?
C12 C13 1.521(5) . ?
C12 C14 1.570(6) . ?
C12 P2 1.827(3) . ?
C15 C18 1.525(4) . ?
C15 C16 1.527(5) . ?
C15 C17 1.532(5) . ?
C15 P1 1.855(3) . ?
C19 C20 1.530(5) . ?
C20 C21 1.516(5) . ?
C20 C22 1.541(4) . ?
C20 P1 1.870(3) . ?
N1 Rh1 2.059(2) . ?
N2 P1 1.723(2) . ?
N3 P2 1.724(2) . ?
P1 Rh1 2.2921(6) . ?
P2 Rh1 2.2918(7) . ?

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
N3 C1 N1 123.9(2) . . ?
N3 C1 C2 117.8(2) . . ?
N1 C1 C2 118.4(2) . . ?
O1 C2 C3 121.4(3) . . ?
O1 C2 C1 119.9(3) . . ?
C3 C2 C1 118.6(2) . . ?
C4 C3 C2 120.4(2) . . ?
C3 C4 C5 120.4(3) . . ?
N2 C5 N1 123.1(2) . . ?
N2 C5 C4 117.0(2) . . ?
N1 C5 C4 119.9(2) . . ?
O2 C6 Rh1 179.5(4) . . ?
C8 C7 C10 110.7(5) . . ?
C8 C7 C9 106.9(4) . . ?
C10 C7 C9 109.8(4) . . ?
C8 C7 P2 103.1(3) . . ?
C10 C7 P2 113.9(3) . . ?
C9 C7 P2 112.1(3) . . ?
C13 C12 C11 110.3(4) . . ?
C13 C12 C14 109.9(4) . . ?
C11 C12 C14 110.1(4) . . ?
C13 C12 P2 113.9(3) . . ?
C11 C12 P2 107.7(3) . . ?
C14 C12 P2 104.7(2) . . ?
C18 C15 C16 110.2(3) . . ?
C18 C15 C17 110.1(3) . . ?
C16 C15 C17 107.7(4) . . ?
C18 C15 P1 112.0(2) . . ?
C16 C15 P1 104.1(2) . . ?
C17 C15 P1 112.5(3) . . ?
C21 C20 C19 112.6(4) . . ?
C21 C20 C22 105.0(3) . . ?
C19 C20 C22 110.5(3) . . ?
C21 C20 P1 104.4(2) . . ?
C19 C20 P1 108.3(3) . . ?
C22 C20 P1 116.0(2) . . ?
C1 N1 C5 122.1(2) . . ?
C1 N1 Rh1 118.75(17) . . ?
C5 N1 Rh1 119.15(16) . . ?
C5 N2 P1 114.52(17) . . ?
C1 N3 P2 114.22(18) . . ?
N2 P1 C15 103.92(12) . . ?
N2 P1 C20 98.96(13) . . ?
C15 P1 C20 114.92(14) . . ?
N2 P1 Rh1 103.61(7) . . ?
C15 P1 Rh1 113.93(10) . . ?
C20 P1 Rh1 118.24(9) . . ?
N3 P2 C12 101.19(14) . . ?
N3 P2 C7 103.33(15) . . ?
C12 P2 C7 114.45(19) . . ?
N3 P2 Rh1 103.45(8) . . ?
C12 P2 Rh1 115.28(13) . . ?
C7 P2 Rh1 116.27(13) . . ?
C6 Rh1 N1 178.65(13) . . ?
C6 Rh1 P2 100.76(10) . . ?
N1 Rh1 P2 79.70(6) . . ?
C6 Rh1 P1 99.91(10) . . ?
N1 Rh1 P1 79.63(6) . . ?
P2 Rh1 P1 159.33(2) . . ?

_refine_diff_density_max         1.293
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_hjs
_database_code_depnum_ccdc_archive 'CCDC 1967065'
loop_
_audit_author_name
_audit_author_address
'Chunhui Zhou'
;KAUST
Saudi Arabia
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H45 N4 O2 P2 Rh'
_chemical_formula_weight         646.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.0554(3)
_cell_length_b                   26.6716(8)
_cell_length_c                   15.1151(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.449(2)
_cell_angle_gamma                90
_cell_volume                     3144.77(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      66.71

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   0.372
_exptl_transmission_factor_max   0.432
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    5.596
_shelx_estimated_absorpt_T_min   0.372
_shelx_estimated_absorpt_T_max   0.432
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14996
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.314
_diffrn_reflns_theta_max         66.701
_diffrn_reflns_theta_full        66.701
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             4889
_reflns_number_gt                4711
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.975

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+4.4789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4889
_refine_ls_number_parameters     360
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5183(5) 0.25483(14) 0.8741(2) 0.0243(9) Uani 1 1 d . . . . .
Rh1 Rh 0.60904(4) 0.38665(2) 0.62265(3) 0.01689(11) Uani 1 1 d . . . . .
P1 P 0.77587(19) 0.38113(5) 0.76907(10) 0.0184(3) Uani 1 1 d . . . . .
P2 P 0.42025(19) 0.36198(5) 0.48857(10) 0.0178(3) Uani 1 1 d . . . . .
N1 N 0.6915(8) 0.33091(18) 0.8136(3) 0.0221(12) Uani 1 1 d . . . . .
C1 C 0.7009(8) 0.4422(2) 0.5849(4) 0.0257(13) Uani 1 1 d . . . . .
N2 N 0.5093(6) 0.32339(15) 0.6666(3) 0.0173(9) Uani 1 1 d . . . . .
C2 C 0.5681(8) 0.30858(19) 0.7561(4) 0.0190(13) Uani 1 1 d . . . . .
N3 N 0.3286(6) 0.30932(17) 0.5202(3) 0.0197(10) Uani 1 1 d . . . . .
C4 C 0.3674(7) 0.23464(19) 0.7246(4) 0.0206(11) Uani 1 1 d . . . . .
H4 H 0.3221 0.2046 0.7429 0.025 Uiso 1 1 calc R U . . .
C22 C 0.7668(8) 0.4314(2) 0.8541(4) 0.0248(13) Uani 1 1 d . . . . .
C7 C 0.1168(8) 0.1802(2) 0.5834(4) 0.0261(13) Uani 1 1 d . . . . .
C18 C 0.5246(9) 0.3362(2) 0.4018(4) 0.0229(14) Uani 1 1 d . . . . .
C20 C 0.6087(12) 0.3785(3) 0.3599(5) 0.0455(19) Uani 1 1 d . . . . .
H20A H 0.6805 0.3987 0.4089 0.068 Uiso 1 1 calc R U . . .
H20B H 0.5197 0.3997 0.3218 0.068 Uiso 1 1 calc R U . . .
H20C H 0.6799 0.3640 0.3224 0.068 Uiso 1 1 calc R U . . .
C24 C 0.8926(9) 0.4225(2) 0.9468(4) 0.0339(15) Uani 1 1 d . . . . .
H24A H 0.8686 0.4462 0.9916 0.051 Uiso 1 1 calc R U . . .
H24B H 1.0101 0.4275 0.9412 0.051 Uiso 1 1 calc R U . . .
H24C H 0.8797 0.3881 0.9670 0.051 Uiso 1 1 calc R U . . .
C28 C 1.1099(10) 0.4034(3) 0.7576(6) 0.0400(19) Uani 1 1 d . . . . .
H28A H 1.1354 0.4255 0.8111 0.060 Uiso 1 1 calc R U . . .
H28B H 1.0477 0.4223 0.7039 0.060 Uiso 1 1 calc R U . . .
H28C H 1.2173 0.3906 0.7470 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2087(10) 0.1368(2) 0.6145(4) 0.0333(15) Uani 1 1 d . . . . .
H8 H 0.3302 0.1363 0.6259 0.040 Uiso 1 1 calc R U . . .
N4 N 0.2042(7) 0.22459(17) 0.5686(3) 0.0264(11) Uani 1 1 d . . . . .
C3 C 0.4845(7) 0.26381(19) 0.7914(4) 0.0191(11) Uani 1 1 d . . . . .
C27 C 1.0852(10) 0.3322(3) 0.8636(4) 0.0402(17) Uani 1 1 d . . . . .
H27A H 1.1870 0.3143 0.8559 0.060 Uiso 1 1 calc R U . . .
H27B H 1.0043 0.3082 0.8785 0.060 Uiso 1 1 calc R U . . .
H27C H 1.1192 0.3567 0.9132 0.060 Uiso 1 1 calc R U . . .
C23 C 0.5833(9) 0.4309(2) 0.8643(5) 0.0352(15) Uani 1 1 d . . . . .
H23A H 0.5613 0.3991 0.8919 0.053 Uiso 1 1 calc R U . . .
H23B H 0.5034 0.4344 0.8040 0.053 Uiso 1 1 calc R U . . .
H23C H 0.5671 0.4587 0.9035 0.053 Uiso 1 1 calc R U . . .
C12 C -0.0587(10) 0.1803(3) 0.5686(4) 0.0398(17) Uani 1 1 d . . . . .
H12 H -0.1221 0.2099 0.5477 0.048 Uiso 1 1 calc R U . . .
C9 C 0.1190(17) 0.0937(2) 0.6286(6) 0.0426(17) Uani 1 1 d . . . . .
H9 H 0.1815 0.0640 0.6494 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2317(8) 0.4030(2) 0.4401(4) 0.0254(12) Uani 1 1 d . . . . .
C6 C 0.3874(7) 0.29640(18) 0.6048(4) 0.0172(11) Uani 1 1 d . . . . .
C5 C 0.3190(7) 0.24890(19) 0.6353(4) 0.0200(11) Uani 1 1 d . . . . .
C16 C 0.0965(10) 0.3795(3) 0.3602(5) 0.0428(18) Uani 1 1 d . . . . .
H16A H -0.0095 0.3992 0.3490 0.064 Uiso 1 1 calc R U . . .
H16B H 0.0731 0.3450 0.3759 0.064 Uiso 1 1 calc R U . . .
H16C H 0.1399 0.3794 0.3052 0.064 Uiso 1 1 calc R U . . .
C11 C -0.1437(11) 0.1368(3) 0.5845(5) 0.049(2) Uani 1 1 d . . . . .
H11 H -0.2647 0.1374 0.5751 0.059 Uiso 1 1 calc R U . . .
C25 C 0.8019(9) 0.4824(2) 0.8147(4) 0.0339(15) Uani 1 1 d . . . . .
H25A H 0.7979 0.5089 0.8589 0.051 Uiso 1 1 calc R U . . .
H25B H 0.7146 0.4888 0.7578 0.051 Uiso 1 1 calc R U . . .
H25C H 0.9155 0.4819 0.8021 0.051 Uiso 1 1 calc R U . . .
O2 O 0.7615(7) 0.47696(16) 0.5597(3) 0.0441(12) Uani 1 1 d . . . . .
C26 C 0.9997(8) 0.3595(2) 0.7746(4) 0.0260(13) Uani 1 1 d . . . . .
C29 C 0.9783(9) 0.3220(2) 0.6953(4) 0.0330(15) Uani 1 1 d . . . . .
H29A H 1.0880 0.3054 0.6984 0.049 Uiso 1 1 calc R U . . .
H29B H 0.9409 0.3399 0.6371 0.049 Uiso 1 1 calc R U . . .
H29C H 0.8921 0.2969 0.7000 0.049 Uiso 1 1 calc R U . . .
C10 C -0.0553(12) 0.0930(3) 0.6135(4) 0.044(2) Uani 1 1 d . . . . .
C19 C 0.6651(10) 0.3009(3) 0.4547(5) 0.0338(16) Uani 1 1 d . . . . .
H19A H 0.7267 0.2862 0.4126 0.051 Uiso 1 1 calc R U . . .
H19B H 0.6127 0.2741 0.4829 0.051 Uiso 1 1 calc R U . . .
H19C H 0.7455 0.3198 0.5024 0.051 Uiso 1 1 calc R U . . .
C15 C 0.2916(10) 0.4534(2) 0.4114(5) 0.0398(16) Uani 1 1 d . . . . .
H15A H 0.1943 0.4766 0.3957 0.060 Uiso 1 1 calc R U . . .
H15B H 0.3387 0.4486 0.3582 0.060 Uiso 1 1 calc R U . . .
H15C H 0.3803 0.4673 0.4620 0.060 Uiso 1 1 calc R U . . .
C21 C 0.4038(10) 0.3057(3) 0.3262(5) 0.0419(17) Uani 1 1 d . . . . .
H21A H 0.3225 0.3283 0.2862 0.063 Uiso 1 1 calc R U . . .
H21B H 0.3409 0.2813 0.3539 0.063 Uiso 1 1 calc R U . . .
H21C H 0.4712 0.2879 0.2903 0.063 Uiso 1 1 calc R U . . .
C17 C 0.1486(10) 0.4120(3) 0.5194(5) 0.0379(19) Uani 1 1 d . . . . .
H17A H 0.2354 0.4242 0.5727 0.057 Uiso 1 1 calc R U . . .
H17B H 0.0997 0.3806 0.5350 0.057 Uiso 1 1 calc R U . . .
H17C H 0.0575 0.4371 0.5015 0.057 Uiso 1 1 calc R U . . .
C13 C -0.1487(14) 0.0463(3) 0.6305(5) 0.062(3) Uani 1 1 d . . . . .
H13A H -0.0653 0.0211 0.6612 0.093 Uiso 1 1 calc R U . . .
H13B H -0.2155 0.0328 0.5721 0.093 Uiso 1 1 calc R U . . .
H13C H -0.2260 0.0545 0.6692 0.093 Uiso 1 1 calc R U . . .
H4N H 0.181(10) 0.238(3) 0.513(5) 0.036(18) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.235(6) . ?
Rh1 C1 1.810(6) . ?
Rh1 N2 2.049(4) . ?
Rh1 P1 2.2894(15) . ?
Rh1 P2 2.3054(15) . ?
P1 N1 1.713(5) . ?
P1 C22 1.871(6) . ?
P1 C26 1.875(6) . ?
P2 N3 1.709(5) . ?
P2 C18 1.857(7) . ?
P2 C14 1.867(6) . ?
N1 C2 1.291(8) . ?
C1 O2 1.156(7) . ?
N2 C2 1.376(7) . ?
N2 C6 1.377(7) . ?
C2 C3 1.530(8) . ?
N3 C6 1.295(7) . ?
C4 C5 1.362(7) . ?
C4 C3 1.428(8) . ?
C4 H4 0.9500 . ?
C22 C23 1.525(9) . ?
C22 C24 1.528(9) . ?
C22 C25 1.539(8) . ?
C7 C12 1.375(10) . ?
C7 C8 1.393(9) . ?
C7 N4 1.422(7) . ?
C18 C20 1.530(9) . ?
C18 C19 1.536(9) . ?
C18 C21 1.537(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28 C26 1.529(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C8 C9 1.402(11) . ?
C8 H8 0.9500 . ?
N4 C5 1.351(7) . ?
N4 H4N 0.89(8) . ?
C27 C26 1.534(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C12 C11 1.398(9) . ?
C12 H12 0.9500 . ?
C9 C10 1.365(16) . ?
C9 H9 0.9500 . ?
C14 C15 1.527(8) . ?
C14 C17 1.532(10) . ?
C14 C16 1.543(9) . ?
C6 C5 1.500(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C11 C10 1.381(12) . ?
C11 H11 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C29 1.537(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C10 C13 1.512(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 N2 179.0(3) . . ?
C1 Rh1 P1 99.78(19) . . ?
N2 Rh1 P1 79.46(13) . . ?
C1 Rh1 P2 100.85(19) . . ?
N2 Rh1 P2 79.85(13) . . ?
P1 Rh1 P2 158.56(6) . . ?
N1 P1 C22 101.7(3) . . ?
N1 P1 C26 102.3(3) . . ?
C22 P1 C26 113.1(3) . . ?
N1 P1 Rh1 103.60(19) . . ?
C22 P1 Rh1 120.27(19) . . ?
C26 P1 Rh1 112.87(19) . . ?
N3 P2 C18 101.3(3) . . ?
N3 P2 C14 103.0(3) . . ?
C18 P2 C14 114.0(3) . . ?
N3 P2 Rh1 103.01(16) . . ?
C18 P2 Rh1 114.3(2) . . ?
C14 P2 Rh1 118.13(19) . . ?
C2 N1 P1 114.3(4) . . ?
O2 C1 Rh1 178.5(6) . . ?
C2 N2 C6 121.9(4) . . ?
C2 N2 Rh1 119.2(4) . . ?
C6 N2 Rh1 118.8(3) . . ?
N1 C2 N2 123.2(5) . . ?
N1 C2 C3 117.2(5) . . ?
N2 C2 C3 119.6(5) . . ?
C6 N3 P2 114.7(4) . . ?
C5 C4 C3 121.6(5) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C23 C22 C24 110.1(5) . . ?
C23 C22 C25 108.9(5) . . ?
C24 C22 C25 110.4(5) . . ?
C23 C22 P1 105.6(4) . . ?
C24 C22 P1 112.8(4) . . ?
C25 C22 P1 108.9(4) . . ?
C12 C7 C8 119.7(6) . . ?
C12 C7 N4 120.1(6) . . ?
C8 C7 N4 120.2(6) . . ?
C20 C18 C19 108.8(6) . . ?
C20 C18 C21 110.3(6) . . ?
C19 C18 C21 108.0(6) . . ?
C20 C18 P2 110.2(4) . . ?
C19 C18 P2 105.3(4) . . ?
C21 C18 P2 114.0(5) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C8 C9 118.9(8) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C5 N4 C7 123.7(5) . . ?
C5 N4 H4N 118(5) . . ?
C7 N4 H4N 119(5) . . ?
O1 C3 C4 123.4(5) . . ?
O1 C3 C2 119.9(5) . . ?
C4 C3 C2 116.7(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C12 C11 119.9(7) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C10 C9 C8 122.2(8) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C15 C14 C17 108.3(5) . . ?
C15 C14 C16 110.3(5) . . ?
C17 C14 C16 108.4(6) . . ?
C15 C14 P2 110.1(4) . . ?
C17 C14 P2 104.9(4) . . ?
C16 C14 P2 114.6(4) . . ?
N3 C6 N2 123.6(5) . . ?
N3 C6 C5 117.2(5) . . ?
N2 C6 C5 119.2(5) . . ?
N4 C5 C4 125.3(5) . . ?
N4 C5 C6 114.3(5) . . ?
C4 C5 C6 120.3(5) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C11 C12 121.4(8) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 111.0(6) . . ?
C28 C26 C29 109.0(6) . . ?
C27 C26 C29 108.3(5) . . ?
C28 C26 P1 110.4(5) . . ?
C27 C26 P1 113.7(5) . . ?
C29 C26 P1 104.2(4) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C9 C10 C11 118.0(6) . . ?
C9 C10 C13 121.1(7) . . ?
C11 C10 C13 120.9(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_cristin
_database_code_depnum_ccdc_archive 'CCDC 1967062'
loop_
_audit_author_name
_audit_author_address
'Chunhui Zhou'
;KAUST
Saudi Arabia
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H38 N3 O4 P2 Rh'
_chemical_formula_weight         573.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.8613(5)
_cell_length_b                   8.3029(3)
_cell_length_c                   22.7052(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.156(2)
_cell_angle_gamma                90
_cell_volume                     2779.81(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      66.41

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   0.338
_exptl_transmission_factor_max   0.397
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    6.302
_shelx_estimated_absorpt_T_min   0.338
_shelx_estimated_absorpt_T_max   0.397
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29783
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.997
_diffrn_reflns_theta_max         66.496
_diffrn_reflns_theta_full        66.496
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             4775
_reflns_number_gt                3874
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+3.0246P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4775
_refine_ls_number_parameters     304
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6331(3) 0.2880(6) 0.1097(3) 0.0366(12) Uani 1 1 d . . . . .
C2 C 0.6453(3) 0.4089(6) 0.2082(2) 0.0346(11) Uani 1 1 d . . . . .
C3 C 0.5665(4) 0.3063(7) 0.2236(3) 0.0490(15) Uani 1 1 d . . . . .
C4 C 0.5239(4) 0.2006(6) 0.1780(3) 0.0467(14) Uani 1 1 d . . . . .
H4 H 0.4739 0.1364 0.1859 0.056 Uiso 1 1 calc R U . . .
C5 C 0.5537(3) 0.1912(6) 0.1242(3) 0.0429(13) Uani 1 1 d . . . . .
C6 C 0.8876(4) 0.6256(8) 0.1187(3) 0.0510(15) Uani 1 1 d . . . . .
C7 C 0.8331(4) 0.2285(8) 0.0266(3) 0.0546(16) Uani 1 1 d . . . . .
C8 C 0.8570(6) 0.1323(10) 0.0824(3) 0.078(2) Uani 1 1 d . . . . .
H8A H 0.9090 0.0627 0.0780 0.116 Uiso 1 1 calc R U . . .
H8B H 0.8051 0.0658 0.0897 0.116 Uiso 1 1 calc R U . . .
H8C H 0.8726 0.2056 0.1160 0.116 Uiso 1 1 calc R U . . .
C9 C 0.9181(7) 0.3066(12) 0.0098(6) 0.142(5) Uani 1 1 d . . . . .
H9A H 0.9400 0.3872 0.0397 0.213 Uiso 1 1 calc R U . . .
H9B H 0.9046 0.3589 -0.0290 0.213 Uiso 1 1 calc R U . . .
H9C H 0.9649 0.2243 0.0077 0.213 Uiso 1 1 calc R U . . .
C10 C 0.7927(7) 0.1135(12) -0.0210(4) 0.107(3) Uani 1 1 d . . . . .
H10A H 0.8375 0.0306 -0.0274 0.161 Uiso 1 1 calc R U . . .
H10B H 0.7757 0.1728 -0.0581 0.161 Uiso 1 1 calc R U . . .
H10C H 0.7388 0.0623 -0.0085 0.161 Uiso 1 1 calc R U . . .
C11 C 0.7003(5) 0.5156(8) -0.0159(3) 0.0612(19) Uani 1 1 d . . . . .
C12 C 0.6300(7) 0.6213(11) 0.0111(4) 0.098(3) Uani 1 1 d . . . . .
H12A H 0.6029 0.6980 -0.0188 0.147 Uiso 1 1 calc R U . . .
H12B H 0.6602 0.6803 0.0454 0.147 Uiso 1 1 calc R U . . .
H12C H 0.5824 0.5525 0.0238 0.147 Uiso 1 1 calc R U . . .
C13 C 0.6539(7) 0.4233(10) -0.0689(3) 0.094(3) Uani 1 1 d . . . . .
H13A H 0.6052 0.3569 -0.0563 0.142 Uiso 1 1 calc R U . . .
H13B H 0.6982 0.3539 -0.0850 0.142 Uiso 1 1 calc R U . . .
H13C H 0.6283 0.4994 -0.0994 0.142 Uiso 1 1 calc R U . . .
C14 C 0.7759(7) 0.6247(11) -0.0350(4) 0.102(3) Uani 1 1 d . . . . .
H14A H 0.8220 0.5580 -0.0504 0.153 Uiso 1 1 calc R U . . .
H14B H 0.8038 0.6863 -0.0007 0.153 Uiso 1 1 calc R U . . .
H14C H 0.7497 0.6992 -0.0660 0.153 Uiso 1 1 calc R U . . .
C15 C 0.8652(4) 0.5443(7) 0.2899(3) 0.0429(13) Uani 1 1 d . . . . .
C16 C 0.8646(5) 0.3607(8) 0.2874(3) 0.0641(18) Uani 1 1 d . . . . .
H16A H 0.9157 0.3185 0.3144 0.096 Uiso 1 1 calc R U . . .
H16B H 0.8700 0.3254 0.2468 0.096 Uiso 1 1 calc R U . . .
H16C H 0.8076 0.3203 0.2993 0.096 Uiso 1 1 calc R U . . .
C17 C 0.8496(5) 0.6045(10) 0.3497(3) 0.0651(18) Uani 1 1 d . . . . .
H17A H 0.7862 0.5863 0.3556 0.098 Uiso 1 1 calc R U . . .
H17B H 0.8630 0.7200 0.3525 0.098 Uiso 1 1 calc R U . . .
H17C H 0.8894 0.5466 0.3804 0.098 Uiso 1 1 calc R U . . .
C18 C 0.9572(4) 0.6014(10) 0.2742(3) 0.070(2) Uani 1 1 d . . . . .
H18A H 0.9594 0.7193 0.2751 0.104 Uiso 1 1 calc R U . . .
H18B H 0.9654 0.5633 0.2344 0.104 Uiso 1 1 calc R U . . .
H18C H 1.0057 0.5580 0.3031 0.104 Uiso 1 1 calc R U . . .
C19 C 0.7411(4) 0.8214(6) 0.2330(3) 0.0441(13) Uani 1 1 d . . . . .
C20 C 0.8219(5) 0.9301(7) 0.2278(4) 0.069(2) Uani 1 1 d . . . . .
H20A H 0.8014 1.0422 0.2234 0.104 Uiso 1 1 calc R U . . .
H20B H 0.8507 0.8985 0.1930 0.104 Uiso 1 1 calc R U . . .
H20C H 0.8657 0.9198 0.2636 0.104 Uiso 1 1 calc R U . . .
C21 C 0.6982(5) 0.8679(7) 0.2882(3) 0.0565(17) Uani 1 1 d . . . . .
H21A H 0.7452 0.8732 0.3225 0.085 Uiso 1 1 calc R U . . .
H21B H 0.6529 0.7870 0.2956 0.085 Uiso 1 1 calc R U . . .
H21C H 0.6689 0.9733 0.2821 0.085 Uiso 1 1 calc R U . . .
C22 C 0.6699(5) 0.8439(8) 0.1793(3) 0.071(2) Uani 1 1 d . . . . .
H22A H 0.6496 0.9563 0.1773 0.106 Uiso 1 1 calc R U . . .
H22B H 0.6181 0.7732 0.1830 0.106 Uiso 1 1 calc R U . . .
H22C H 0.6962 0.8167 0.1431 0.106 Uiso 1 1 calc R U . . .
N1 N 0.6594(3) 0.2687(5) 0.0587(2) 0.0408(10) Uani 1 1 d . . . . .
N2 N 0.6755(3) 0.3899(5) 0.15353(19) 0.0329(9) Uani 1 1 d . . . . .
N3 N 0.6821(3) 0.5049(5) 0.2483(2) 0.0396(10) Uani 1 1 d . . . . .
O1 O 0.9504(3) 0.6967(7) 0.1083(2) 0.0818(17) Uani 1 1 d . . . . .
O2 O 0.5428(3) 0.3133(6) 0.2726(2) 0.0690(14) Uani 1 1 d . . . . .
O3 O 0.5210(3) 0.0970(4) 0.0791(2) 0.0533(11) Uani 1 1 d . . . . .
O5 O 0.4451(5) -0.0060(8) 0.0864(4) 0.128(3) Uani 1 1 d D . . . .
H5 H 0.462(7) -0.099(10) 0.118(4) 0.143 Uiso 1 1 d D U . . .
P2 P 0.77477(8) 0.60615(14) 0.22894(6) 0.0326(3) Uani 1 1 d . . . . .
P3 P 0.75119(10) 0.38515(16) 0.04689(6) 0.0403(3) Uani 1 1 d . . . . .
Rh1 Rh 0.78756(2) 0.51543(4) 0.13508(2) 0.03265(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.277(7) . ?
C1 N2 1.395(7) . ?
C1 C5 1.498(7) . ?
C2 N3 1.281(7) . ?
C2 N2 1.380(7) . ?
C2 C3 1.523(7) . ?
C3 O2 1.210(7) . ?
C3 C4 1.442(9) . ?
C4 C5 1.352(9) . ?
C4 H4 0.9500 . ?
C5 O3 1.333(7) . ?
C6 O1 1.153(7) . ?
C6 Rh1 1.823(6) . ?
C7 C8 1.503(10) . ?
C7 C10 1.510(10) . ?
C7 C9 1.511(9) . ?
C7 P3 1.877(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 1.517(10) . ?
C11 C14 1.547(10) . ?
C11 C12 1.548(12) . ?
C11 P3 1.874(6) . ?
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 C17 1.492(9) . ?
C15 C16 1.525(9) . ?
C15 C18 1.531(9) . ?
C15 P2 1.877(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 C20 1.519(8) . ?
C19 C22 1.522(9) . ?
C19 C21 1.526(8) . ?
C19 P2 1.862(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 . ?
N1 P3 1.720(4) . ?
N2 Rh1 2.052(4) . ?
N3 P2 1.717(4) . ?
O3 O5 1.442(7) . ?
O5 H5 1.056(10) . ?
P2 Rh1 2.2905(14) . ?
P3 Rh1 2.2807(14) . ?

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 C1 N2 124.1(5) . . ?
N1 C1 C5 118.1(5) . . ?
N2 C1 C5 117.8(5) . . ?
N3 C2 N2 123.5(4) . . ?
N3 C2 C3 117.2(5) . . ?
N2 C2 C3 119.2(5) . . ?
O2 C3 C4 122.5(5) . . ?
O2 C3 C2 120.4(6) . . ?
C4 C3 C2 117.1(5) . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
O3 C5 C4 126.9(5) . . ?
O3 C5 C1 111.6(5) . . ?
C4 C5 C1 121.6(5) . . ?
O1 C6 Rh1 179.3(6) . . ?
C8 C7 C10 107.4(7) . . ?
C8 C7 C9 108.9(8) . . ?
C10 C7 C9 111.1(7) . . ?
C8 C7 P3 104.7(4) . . ?
C10 C7 P3 113.7(6) . . ?
C9 C7 P3 110.7(5) . . ?
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 110.4(7) . . ?
C13 C11 C12 109.7(7) . . ?
C14 C11 C12 109.1(7) . . ?
C13 C11 P3 114.3(5) . . ?
C14 C11 P3 108.3(5) . . ?
C12 C11 P3 104.7(5) . . ?
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 . . ?
C17 C15 C16 111.6(6) . . ?
C17 C15 C18 110.7(6) . . ?
C16 C15 C18 107.6(5) . . ?
C17 C15 P2 113.7(4) . . ?
C16 C15 P2 104.2(4) . . ?
C18 C15 P2 108.8(4) . . ?
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 C22 110.0(6) . . ?
C20 C19 C21 109.3(5) . . ?
C22 C19 C21 107.9(5) . . ?
C20 C19 P2 110.3(4) . . ?
C22 C19 P2 104.0(4) . . ?
C21 C19 P2 115.2(4) . . ?
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 . . ?
C1 N1 P3 114.2(4) . . ?
C2 N2 C1 122.8(4) . . ?
C2 N2 Rh1 119.3(3) . . ?
C1 N2 Rh1 117.9(3) . . ?
C2 N3 P2 114.1(4) . . ?
C5 O3 O5 118.3(6) . . ?
O3 O5 H5 113(6) . . ?
N3 P2 C19 103.2(2) . . ?
N3 P2 C15 101.6(3) . . ?
C19 P2 C15 113.5(3) . . ?
N3 P2 Rh1 103.84(17) . . ?
C19 P2 Rh1 114.58(19) . . ?
C15 P2 Rh1 117.48(18) . . ?
N1 P3 C11 101.0(3) . . ?
N1 P3 C7 101.5(2) . . ?
C11 P3 C7 115.2(3) . . ?
N1 P3 Rh1 103.61(17) . . ?
C11 P3 Rh1 115.0(2) . . ?
C7 P3 Rh1 117.0(2) . . ?
C6 Rh1 N2 179.6(2) . . ?
C6 Rh1 P3 99.71(18) . . ?
N2 Rh1 P3 80.14(12) . . ?
C6 Rh1 P2 100.92(18) . . ?
N2 Rh1 P2 79.25(12) . . ?
P3 Rh1 P2 159.19(5) . . ?

_refine_diff_density_max         1.011
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.139



####################################################################### 
# 
# 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_hjs_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1967064'
loop_
_audit_author_name
_audit_author_address
'Chunhui Zhou'
;KAUST
Saudi Arabia
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H42 N3 O2 P2 Rh S'
_chemical_formula_weight         649.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P2(1)/c
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.1400(6)
_cell_length_b                   33.950(2)
_cell_length_c                   11.6847(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.733(2)
_cell_angle_gamma                90
_cell_volume                     3058.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9361
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      72.38

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   0.335
_exptl_transmission_factor_max   0.393
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    6.370
_shelx_estimated_absorpt_T_min   0.335
_shelx_estimated_absorpt_T_max   0.393
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98988
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.603
_diffrn_reflns_theta_max         72.375
_diffrn_reflns_theta_full        67.679
_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
_reflns_number_total             6008
_reflns_number_gt                5986
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+5.0771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6008
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_restrained_S_all      1.229
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.53973(2) 0.15925(2) 0.58324(2) 0.00767(8) Uani 1 1 d . . . . .
P2 P 0.38249(8) 0.12517(2) 0.41351(6) 0.00900(14) Uani 1 1 d . . . . .
P1 P 0.74578(8) 0.17200(2) 0.76493(6) 0.00954(14) Uani 1 1 d . . . . .
S1 S 1.09813(9) 0.06809(2) 0.86412(6) 0.01725(15) Uani 1 1 d . . . . .
C10 C 0.3783(4) 0.14547(8) 0.2651(2) 0.0138(5) Uani 1 1 d . . . . .
N2 N 0.6787(3) 0.10745(6) 0.60690(19) 0.0103(4) Uani 1 1 d . . . . .
O1 O 0.6852(3) 0.01300(6) 0.46687(19) 0.0212(5) Uani 1 1 d . . . . .
N3 N 0.8682(3) 0.13000(7) 0.7927(2) 0.0127(4) Uani 1 1 d . . . . .
C5 C 0.6259(3) 0.07822(7) 0.5202(2) 0.0109(5) Uani 1 1 d . . . . .
N1 N 0.4953(3) 0.08192(7) 0.4223(2) 0.0124(4) Uani 1 1 d . . . . .
C22 C 1.1951(4) 0.02054(8) 0.8754(3) 0.0149(5) Uani 1 1 d . . . . .
C2 C 0.9200(3) 0.06584(8) 0.7313(2) 0.0116(5) Uani 1 1 d . . . . .
C13 C 0.5686(4) 0.15064(10) 0.2742(3) 0.0219(6) Uani 1 1 d . . . . .
H13A H 0.6244 0.1248 0.2819 0.033 Uiso 1 1 calc R U . . .
H13B H 0.6276 0.1667 0.3453 0.033 Uiso 1 1 calc R U . . .
H13C H 0.5757 0.1638 0.2013 0.033 Uiso 1 1 calc R U . . .
C19 C 0.9123(4) 0.20999(8) 0.7680(3) 0.0185(6) Uani 1 1 d . . . . .
C14 C 0.6675(4) 0.17350(9) 0.8987(2) 0.0160(6) Uani 1 1 d . . . . .
C1 C 0.8186(3) 0.10309(8) 0.7102(2) 0.0111(5) Uani 1 1 d . . . . .
C6 C 0.1689(4) 0.10666(8) 0.4164(3) 0.0174(6) Uani 1 1 d . . . . .
C3 C 0.8737(4) 0.03581(8) 0.6522(2) 0.0129(5) Uani 1 1 d . . . . .
H3 H 0.9379 0.0119 0.6686 0.015 Uiso 1 1 calc R U . . .
C4 C 0.7260(4) 0.03945(8) 0.5413(2) 0.0125(5) Uani 1 1 d . . . . .
C11 C 0.2877(4) 0.11883(9) 0.1567(3) 0.0208(6) Uani 1 1 d . . . . .
H11A H 0.3091 0.1290 0.0843 0.031 Uiso 1 1 calc R U . . .
H11B H 0.1626 0.1186 0.1437 0.031 Uiso 1 1 calc R U . . .
H11C H 0.3336 0.0920 0.1732 0.031 Uiso 1 1 calc R U . . .
C20 C 0.8327(5) 0.25114(9) 0.7479(3) 0.0265(7) Uani 1 1 d . . . . .
H20A H 0.8027 0.2592 0.8192 0.040 Uiso 1 1 calc R U . . .
H20B H 0.7279 0.2509 0.6770 0.040 Uiso 1 1 calc R U . . .
H20C H 0.9166 0.2698 0.7345 0.040 Uiso 1 1 calc R U . . .
C9 C 0.0389(4) 0.14052(10) 0.3963(3) 0.0272(7) Uani 1 1 d . . . . .
H9A H 0.0014 0.1483 0.3110 0.041 Uiso 1 1 calc R U . . .
H9B H 0.0940 0.1630 0.4466 0.041 Uiso 1 1 calc R U . . .
H9C H -0.0619 0.1320 0.4184 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2060(4) 0.09055(11) 0.5452(3) 0.0277(7) Uani 1 1 d . . . . .
H7A H 0.0985 0.0803 0.5545 0.041 Uiso 1 1 calc R U . . .
H7B H 0.2512 0.1118 0.6038 0.041 Uiso 1 1 calc R U . . .
H7C H 0.2919 0.0693 0.5595 0.041 Uiso 1 1 calc R U . . .
C12 C 0.2914(4) 0.18637(9) 0.2463(3) 0.0210(6) Uani 1 1 d . . . . .
H12A H 0.3508 0.2035 0.3146 0.032 Uiso 1 1 calc R U . . .
H12B H 0.1693 0.1836 0.2408 0.032 Uiso 1 1 calc R U . . .
H12C H 0.2989 0.1980 0.1714 0.032 Uiso 1 1 calc R U . . .
C16 C 0.8085(5) 0.16175(12) 1.0166(3) 0.0320(9) Uani 1 1 d . . . . .
H16A H 0.8999 0.1818 1.0378 0.048 Uiso 1 1 calc R U . . .
H16B H 0.8582 0.1363 1.0057 0.048 Uiso 1 1 calc R U . . .
H16C H 0.7572 0.1596 1.0817 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5217(5) 0.14241(10) 0.8714(3) 0.0260(7) Uani 1 1 d . . . . .
H15A H 0.4804 0.1399 0.9411 0.039 Uiso 1 1 calc R U . . .
H15B H 0.5666 0.1170 0.8551 0.039 Uiso 1 1 calc R U . . .
H15C H 0.4255 0.1506 0.8005 0.039 Uiso 1 1 calc R U . . .
C21 C 0.9711(5) 0.19951(11) 0.6593(3) 0.0313(8) Uani 1 1 d . . . . .
H21A H 0.8700 0.1987 0.5859 0.047 Uiso 1 1 calc R U . . .
H21B H 1.0279 0.1737 0.6725 0.047 Uiso 1 1 calc R U . . .
H21C H 1.0529 0.2195 0.6501 0.047 Uiso 1 1 calc R U . . .
C17 C 0.5893(5) 0.21353(10) 0.9098(3) 0.0265(7) Uani 1 1 d . . . . .
H17A H 0.5303 0.2121 0.9707 0.040 Uiso 1 1 calc R U . . .
H17B H 0.5056 0.2209 0.8316 0.040 Uiso 1 1 calc R U . . .
H17C H 0.6817 0.2333 0.9340 0.040 Uiso 1 1 calc R U . . .
C8 C 0.0942(5) 0.07297(10) 0.3272(4) 0.0314(8) Uani 1 1 d . . . . .
H8A H 0.0005 0.0600 0.3486 0.047 Uiso 1 1 calc R U . . .
H8B H 0.1859 0.0538 0.3310 0.047 Uiso 1 1 calc R U . . .
H8C H 0.0484 0.0836 0.2451 0.047 Uiso 1 1 calc R U . . .
C18 C 1.0687(5) 0.20915(11) 0.8831(3) 0.0370(9) Uani 1 1 d . . . . .
H18A H 1.1625 0.2251 0.8714 0.056 Uiso 1 1 calc R U . . .
H18B H 1.1084 0.1819 0.9014 0.056 Uiso 1 1 calc R U . . .
H18C H 1.0356 0.2199 0.9504 0.056 Uiso 1 1 calc R U . . .
C27 C 1.2732(4) 0.00703(9) 0.7924(3) 0.0172(6) Uani 1 1 d . . . . .
H27 H 1.2681 0.0224 0.7234 0.021 Uiso 1 1 calc R U . . .
C23 C 1.2064(4) -0.00149(9) 0.9779(3) 0.0215(6) Uani 1 1 d . . . . .
H23 H 1.1546 0.0079 1.0349 0.026 Uiso 1 1 calc R U . . .
C26 C 1.3586(4) -0.02904(9) 0.8112(3) 0.0195(6) Uani 1 1 d . . . . .
H26 H 1.4106 -0.0386 0.7546 0.023 Uiso 1 1 calc R U . . .
C24 C 1.2938(5) -0.03725(10) 0.9965(3) 0.0286(7) Uani 1 1 d . . . . .
H24 H 1.3029 -0.0523 1.0669 0.034 Uiso 1 1 calc R U . . .
C25 C 1.3673(5) -0.05102(9) 0.9136(3) 0.0255(7) Uani 1 1 d . . . . .
H25 H 1.4246 -0.0758 0.9262 0.031 Uiso 1 1 calc R U . . .
O2 O 0.3393(3) 0.23361(6) 0.5637(2) 0.0233(5) Uani 1 1 d . . . . .
C28 C 0.4157(4) 0.20480(8) 0.5684(2) 0.0136(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C28 1.824(3) . ?
Rh1 N2 2.061(2) . ?
Rh1 P1 2.2849(7) . ?
Rh1 P2 2.2978(7) . ?
P2 N1 1.717(2) . ?
P2 C10 1.857(3) . ?
P2 C6 1.859(3) . ?
P1 N3 1.710(2) . ?
P1 C19 1.863(3) . ?
P1 C14 1.869(3) . ?
S1 C2 1.753(3) . ?
S1 C22 1.783(3) . ?
C10 C13 1.528(4) . ?
C10 C11 1.538(4) . ?
C10 C12 1.542(4) . ?
N2 C1 1.376(3) . ?
N2 C5 1.384(3) . ?
O1 C4 1.220(3) . ?
N3 C1 1.295(4) . ?
C5 N1 1.294(4) . ?
C5 C4 1.526(4) . ?
C22 C23 1.390(4) . ?
C22 C27 1.397(4) . ?
C2 C3 1.346(4) . ?
C2 C1 1.487(4) . ?
C19 C20 1.526(4) . ?
C19 C18 1.527(4) . ?
C19 C21 1.536(4) . ?
C14 C17 1.524(4) . ?
C14 C16 1.536(4) . ?
C14 C15 1.543(4) . ?
C6 C9 1.528(4) . ?
C6 C8 1.536(4) . ?
C6 C7 1.537(4) . ?
C3 C4 1.462(4) . ?
C27 C26 1.390(4) . ?
C23 C24 1.389(4) . ?
C26 C25 1.393(4) . ?
C24 C25 1.373(5) . ?
O2 C28 1.151(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 Rh1 N2 177.65(10) . . ?
C28 Rh1 P1 98.42(8) . . ?
N2 Rh1 P1 80.19(6) . . ?
C28 Rh1 P2 101.94(8) . . ?
N2 Rh1 P2 79.38(6) . . ?
P1 Rh1 P2 159.49(2) . . ?
N1 P2 C10 102.84(12) . . ?
N1 P2 C6 101.27(12) . . ?
C10 P2 C6 113.96(13) . . ?
N1 P2 Rh1 103.88(8) . . ?
C10 P2 Rh1 117.22(9) . . ?
C6 P2 Rh1 114.78(10) . . ?
N3 P1 C19 101.41(13) . . ?
N3 P1 C14 101.43(12) . . ?
C19 P1 C14 113.99(13) . . ?
N3 P1 Rh1 103.14(8) . . ?
C19 P1 Rh1 117.48(9) . . ?
C14 P1 Rh1 115.89(10) . . ?
C2 S1 C22 104.28(13) . . ?
C13 C10 C11 109.4(2) . . ?
C13 C10 C12 108.4(3) . . ?
C11 C10 C12 109.6(2) . . ?
C13 C10 P2 105.26(19) . . ?
C11 C10 P2 114.2(2) . . ?
C12 C10 P2 109.71(19) . . ?
C1 N2 C5 122.7(2) . . ?
C1 N2 Rh1 118.26(17) . . ?
C5 N2 Rh1 119.06(17) . . ?
C1 N3 P1 115.09(19) . . ?
N1 C5 N2 123.5(2) . . ?
N1 C5 C4 118.1(2) . . ?
N2 C5 C4 118.4(2) . . ?
C5 N1 P2 114.06(18) . . ?
C23 C22 C27 120.2(3) . . ?
C23 C22 S1 117.1(2) . . ?
C27 C22 S1 122.4(2) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 S1 127.6(2) . . ?
C1 C2 S1 111.52(19) . . ?
C20 C19 C18 110.2(3) . . ?
C20 C19 C21 108.3(3) . . ?
C18 C19 C21 109.3(3) . . ?
C20 C19 P1 111.1(2) . . ?
C18 C19 P1 113.6(2) . . ?
C21 C19 P1 104.0(2) . . ?
C17 C14 C16 111.6(3) . . ?
C17 C14 C15 108.2(3) . . ?
C16 C14 C15 108.1(3) . . ?
C17 C14 P1 111.1(2) . . ?
C16 C14 P1 112.7(2) . . ?
C15 C14 P1 104.72(19) . . ?
N3 C1 N2 123.3(2) . . ?
N3 C1 C2 117.0(2) . . ?
N2 C1 C2 119.7(2) . . ?
C9 C6 C8 110.6(3) . . ?
C9 C6 C7 109.1(3) . . ?
C8 C6 C7 108.1(3) . . ?
C9 C6 P2 110.4(2) . . ?
C8 C6 P2 114.1(2) . . ?
C7 C6 P2 104.3(2) . . ?
C2 C3 C4 120.9(2) . . ?
O1 C4 C3 121.9(2) . . ?
O1 C4 C5 120.7(2) . . ?
C3 C4 C5 117.4(2) . . ?
C26 C27 C22 119.7(3) . . ?
C24 C23 C22 119.6(3) . . ?
C27 C26 C25 119.5(3) . . ?
C25 C24 C23 120.3(3) . . ?
C24 C25 C26 120.7(3) . . ?
O2 C28 Rh1 177.4(2) . . ?

_refine_diff_density_max         0.705
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.157



