# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

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

data_mo_yc052_0m
_database_code_depnum_ccdc_archive 'CCDC 2014200'
loop_
_audit_author_name
_audit_author_address
'Yihan Cao'
;Texas AM University
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        (PBP)RhPyH
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H41 B N P2 Rh'
_chemical_formula_weight         579.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.692(3)
_cell_length_b                   16.314(4)
_cell_length_c                   16.162(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.363(3)
_cell_angle_gamma                90
_cell_volume                     2704.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      4.798
_cell_measurement_theta_max      59.283

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.768
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6235
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33833
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.049
_diffrn_reflns_theta_max         29.761
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7290
_reflns_number_gt                6419
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+1.7670P] 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         7290
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0609
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.94042(2) 0.24236(2) 0.18814(2) 0.00994(4) Uani 1 1 d . . . . .
P1 P 0.80949(4) 0.21523(3) 0.27381(3) 0.01324(8) Uani 1 1 d . . . . .
P2 P 0.98774(4) 0.29992(2) 0.07233(2) 0.01123(8) Uani 1 1 d . . . . .
N1 N 1.01817(13) 0.12031(8) 0.18552(8) 0.0126(3) Uani 1 1 d . . . . .
C1 C 1.12077(16) 0.07203(10) 0.22096(10) 0.0152(3) Uani 1 1 d . . . . .
H1 H 1.188568 0.092326 0.267995 0.018 Uiso 1 1 calc R U . . .
C2 C 1.13087(16) -0.00655(10) 0.19105(11) 0.0169(3) Uani 1 1 d . . . . .
H41 H 1.204227 -0.039797 0.217391 0.020 Uiso 1 1 calc R U . . .
C3 C 1.03217(17) -0.03595(10) 0.12203(11) 0.0174(3) Uani 1 1 d . . . . .
H2 H 1.038055 -0.089074 0.099331 0.021 Uiso 1 1 calc R U . . .
C4 C 0.92473(16) 0.01345(9) 0.08665(10) 0.0144(3) Uani 1 1 d . . . . .
H3 H 0.855666 -0.006258 0.040047 0.017 Uiso 1 1 calc R U . . .
C5 C 0.91782(15) 0.09191(9) 0.11928(10) 0.0115(3) Uani 1 1 d . . . . .
C6 C 0.67847(15) 0.13800(9) 0.12232(10) 0.0126(3) Uani 1 1 d . . . . .
C7 C 0.67328(16) 0.15802(10) 0.20609(10) 0.0155(3) Uani 1 1 d . . . . .
C8 C 0.72900(17) 0.30524(10) 0.30817(11) 0.0182(3) Uani 1 1 d . . . . .
H10 H 0.686086 0.285976 0.352212 0.022 Uiso 1 1 calc R U . . .
C9 C 0.62325(19) 0.34157(12) 0.23236(12) 0.0262(4) Uani 1 1 d . . . . .
H4 H 0.585972 0.390347 0.251734 0.039 Uiso 1 1 calc R U . . .
H6 H 0.554480 0.300804 0.210710 0.039 Uiso 1 1 calc R U . . .
H5 H 0.661701 0.356777 0.186188 0.039 Uiso 1 1 calc R U . . .
C10 C 0.82730(19) 0.37209(12) 0.34973(12) 0.0257(4) Uani 1 1 d . . . . .
H7 H 0.871015 0.391883 0.307796 0.039 Uiso 1 1 calc R U . . .
H8 H 0.892203 0.349451 0.400000 0.039 Uiso 1 1 calc R U . . .
H9 H 0.781579 0.417684 0.367962 0.039 Uiso 1 1 calc R U . . .
C11 C 0.85823(17) 0.15031(11) 0.37289(11) 0.0187(3) Uani 1 1 d . . . . .
H14 H 0.784241 0.150016 0.399378 0.022 Uiso 1 1 calc R U . . .
C12 C 0.9786(2) 0.18380(13) 0.44002(12) 0.0306(4) Uani 1 1 d . . . . .
H11 H 1.003357 0.146239 0.489269 0.046 Uiso 1 1 calc R U . . .
H12 H 0.958555 0.237804 0.459621 0.046 Uiso 1 1 calc R U . . .
H13 H 1.050829 0.188802 0.414148 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8826(2) 0.06170(12) 0.35013(13) 0.0309(4) Uani 1 1 d . . . . .
H16 H 0.954343 0.060362 0.323528 0.046 Uiso 1 1 calc R U . . .
H17 H 0.803498 0.039693 0.309617 0.046 Uiso 1 1 calc R U . . .
H15 H 0.905402 0.028360 0.402701 0.046 Uiso 1 1 calc R U . . .
C14 C 0.56795(18) 0.13505(11) 0.23662(12) 0.0221(4) Uani 1 1 d . . . . .
H21 H 0.567782 0.149484 0.293529 0.026 Uiso 1 1 calc R U . . .
C15 C 0.46436(17) 0.09160(11) 0.18469(12) 0.0213(4) Uani 1 1 d . . . . .
H20 H 0.392614 0.076510 0.205226 0.026 Uiso 1 1 calc R U . . .
C16 C 0.46693(16) 0.07052(10) 0.10254(12) 0.0194(3) Uani 1 1 d . . . . .
H19 H 0.396377 0.040605 0.066209 0.023 Uiso 1 1 calc R U . . .
C17 C 0.57145(16) 0.09258(10) 0.07254(11) 0.0175(3) Uani 1 1 d . . . . .
H18 H 0.570988 0.076402 0.015985 0.021 Uiso 1 1 calc R U . . .
C18 C 0.78884(15) 0.19356(9) -0.00641(10) 0.0122(3) Uani 1 1 d . . . . .
C19 C 0.87216(16) 0.25488(9) -0.02184(10) 0.0128(3) Uani 1 1 d . . . . .
C20 C 0.95577(17) 0.41191(9) 0.05669(10) 0.0161(3) Uani 1 1 d . . . . .
H23 H 0.997104 0.431243 0.011869 0.019 Uiso 1 1 calc R U . . .
C21 C 0.80999(18) 0.43143(11) 0.02477(12) 0.0223(4) Uani 1 1 d . . . . .
H26 H 0.765138 0.406552 0.063684 0.033 Uiso 1 1 calc R U . . .
H24 H 0.774067 0.409274 -0.033468 0.033 Uiso 1 1 calc R U . . .
H25 H 0.797463 0.490976 0.023645 0.033 Uiso 1 1 calc R U . . .
C22 C 1.0171(2) 0.45998(10) 0.13977(11) 0.0245(4) Uani 1 1 d . . . . .
H27 H 1.006879 0.518886 0.127880 0.037 Uiso 1 1 calc R U . . .
H28 H 1.109977 0.446565 0.160992 0.037 Uiso 1 1 calc R U . . .
H29 H 0.973515 0.445213 0.183518 0.037 Uiso 1 1 calc R U . . .
H22 H 0.864(2) 0.3179(14) 0.1779(14) 0.036(6) Uiso 1 1 d . . . . .
C23 C 1.14290(16) 0.28892(11) 0.04235(11) 0.0175(3) Uani 1 1 d . . . . .
H33 H 1.125833 0.307788 -0.018688 0.021 Uiso 1 1 calc R U . . .
C24 C 1.25598(18) 0.34030(12) 0.09733(12) 0.0253(4) Uani 1 1 d . . . . .
H30 H 1.268550 0.327893 0.158465 0.038 Uiso 1 1 calc R U . . .
H32 H 1.235862 0.398666 0.087022 0.038 Uiso 1 1 calc R U . . .
H31 H 1.335827 0.327202 0.081671 0.038 Uiso 1 1 calc R U . . .
C25 C 1.18068(18) 0.19841(12) 0.04502(12) 0.0246(4) Uani 1 1 d . . . . .
H34 H 1.256393 0.191915 0.022741 0.037 Uiso 1 1 calc R U . . .
H36 H 1.107386 0.166631 0.009378 0.037 Uiso 1 1 calc R U . . .
H35 H 1.202495 0.178651 0.104645 0.037 Uiso 1 1 calc R U . . .
C26 C 0.86555(17) 0.28100(10) -0.10565(10) 0.0164(3) Uani 1 1 d . . . . .
H37 H 0.923770 0.322169 -0.113843 0.020 Uiso 1 1 calc R U . . .
C27 C 0.77535(18) 0.24765(10) -0.17667(11) 0.0174(3) Uani 1 1 d . . . . .
H40 H 0.770981 0.265780 -0.233274 0.021 Uiso 1 1 calc R U . . .
C28 C 0.69169(16) 0.18739(10) -0.16358(10) 0.0174(3) Uani 1 1 d . . . . .
H39 H 0.628423 0.164470 -0.211522 0.021 Uiso 1 1 calc R U . . .
C29 C 0.69975(16) 0.16025(10) -0.08072(10) 0.0162(3) Uani 1 1 d . . . . .
H38 H 0.643108 0.117596 -0.073707 0.019 Uiso 1 1 calc R U . . .
B1 B 0.80606(17) 0.16167(10) 0.09159(11) 0.0115(3) 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 N1 2.1626(14) . ?
Rh1 B1 2.2290(17) . ?
Rh1 P1 2.2726(6) . ?
Rh1 P2 2.2748(6) . ?
Rh1 H22 1.46(2) . ?
P1 C7 1.8144(17) . ?
P1 C8 1.8641(17) . ?
P1 C11 1.8675(17) . ?
P2 C19 1.8231(16) . ?
P2 C20 1.8628(17) . ?
P2 C23 1.8633(17) . ?
N1 C1 1.341(2) . ?
N1 C5 1.366(2) . ?
C1 C2 1.385(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(2) . ?
C2 H41 0.9500 . ?
C3 C4 1.388(2) . ?
C3 H2 0.9500 . ?
C4 C5 1.394(2) . ?
C4 H3 0.9500 . ?
C5 B1 1.619(2) . ?
C6 C7 1.409(2) . ?
C6 C17 1.410(2) . ?
C6 B1 1.624(2) . ?
C7 C14 1.402(2) . ?
C8 C10 1.532(2) . ?
C8 C9 1.533(2) . ?
C8 H10 1.0000 . ?
C9 H4 0.9800 . ?
C9 H6 0.9800 . ?
C9 H5 0.9800 . ?
C10 H7 0.9800 . ?
C10 H8 0.9800 . ?
C10 H9 0.9800 . ?
C11 C12 1.531(3) . ?
C11 C13 1.532(3) . ?
C11 H14 1.0000 . ?
C12 H11 0.9800 . ?
C12 H12 0.9800 . ?
C12 H13 0.9800 . ?
C13 H16 0.9800 . ?
C13 H17 0.9800 . ?
C13 H15 0.9800 . ?
C14 C15 1.382(2) . ?
C14 H21 0.9500 . ?
C15 C16 1.379(2) . ?
C15 H20 0.9500 . ?
C16 C17 1.385(2) . ?
C16 H19 0.9500 . ?
C17 H18 0.9500 . ?
C18 C19 1.408(2) . ?
C18 C29 1.414(2) . ?
C18 B1 1.628(2) . ?
C19 C26 1.403(2) . ?
C20 C21 1.531(2) . ?
C20 C22 1.533(2) . ?
C20 H23 1.0000 . ?
C21 H26 0.9800 . ?
C21 H24 0.9800 . ?
C21 H25 0.9800 . ?
C22 H27 0.9800 . ?
C22 H28 0.9800 . ?
C22 H29 0.9800 . ?
C23 C25 1.528(3) . ?
C23 C24 1.533(2) . ?
C23 H33 1.0000 . ?
C24 H30 0.9800 . ?
C24 H32 0.9800 . ?
C24 H31 0.9800 . ?
C25 H34 0.9800 . ?
C25 H36 0.9800 . ?
C25 H35 0.9800 . ?
C26 C27 1.386(2) . ?
C26 H37 0.9500 . ?
C27 C28 1.385(2) . ?
C27 H40 0.9500 . ?
C28 C29 1.390(2) . ?
C28 H39 0.9500 . ?
C29 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 B1 67.55(6) . . ?
N1 Rh1 P1 97.98(4) . . ?
B1 Rh1 P1 85.72(5) . . ?
N1 Rh1 P2 100.84(4) . . ?
B1 Rh1 P2 85.22(5) . . ?
P1 Rh1 P2 154.114(16) . . ?
N1 Rh1 H22 168.5(9) . . ?
B1 Rh1 H22 101.0(9) . . ?
P1 Rh1 H22 79.3(9) . . ?
P2 Rh1 H22 78.7(9) . . ?
C7 P1 C8 103.03(8) . . ?
C7 P1 C11 102.02(8) . . ?
C8 P1 C11 103.41(8) . . ?
C7 P1 Rh1 105.08(6) . . ?
C8 P1 Rh1 116.32(6) . . ?
C11 P1 Rh1 124.19(6) . . ?
C19 P2 C20 103.10(7) . . ?
C19 P2 C23 100.83(8) . . ?
C20 P2 C23 101.65(8) . . ?
C19 P2 Rh1 105.37(5) . . ?
C20 P2 Rh1 116.21(5) . . ?
C23 P2 Rh1 126.50(5) . . ?
C1 N1 C5 120.20(13) . . ?
C1 N1 Rh1 143.64(11) . . ?
C5 N1 Rh1 96.10(9) . . ?
N1 C1 C2 121.97(15) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 118.97(15) . . ?
C1 C2 H41 120.5 . . ?
C3 C2 H41 120.5 . . ?
C2 C3 C4 118.97(15) . . ?
C2 C3 H2 120.5 . . ?
C4 C3 H2 120.5 . . ?
C3 C4 C5 120.21(15) . . ?
C3 C4 H3 119.9 . . ?
C5 C4 H3 119.9 . . ?
N1 C5 C4 119.63(14) . . ?
N1 C5 B1 109.50(13) . . ?
C4 C5 B1 130.86(14) . . ?
C7 C6 C17 115.15(14) . . ?
C7 C6 B1 120.17(14) . . ?
C17 C6 B1 124.54(14) . . ?
C14 C7 C6 121.96(15) . . ?
C14 C7 P1 120.87(13) . . ?
C6 C7 P1 117.17(12) . . ?
C10 C8 C9 109.61(15) . . ?
C10 C8 P1 111.96(12) . . ?
C9 C8 P1 111.40(12) . . ?
C10 C8 H10 107.9 . . ?
C9 C8 H10 107.9 . . ?
P1 C8 H10 107.9 . . ?
C8 C9 H4 109.5 . . ?
C8 C9 H6 109.5 . . ?
H4 C9 H6 109.5 . . ?
C8 C9 H5 109.5 . . ?
H4 C9 H5 109.5 . . ?
H6 C9 H5 109.5 . . ?
C8 C10 H7 109.5 . . ?
C8 C10 H8 109.5 . . ?
H7 C10 H8 109.5 . . ?
C8 C10 H9 109.5 . . ?
H7 C10 H9 109.5 . . ?
H8 C10 H9 109.5 . . ?
C12 C11 C13 109.95(16) . . ?
C12 C11 P1 112.40(12) . . ?
C13 C11 P1 110.76(12) . . ?
C12 C11 H14 107.9 . . ?
C13 C11 H14 107.9 . . ?
P1 C11 H14 107.9 . . ?
C11 C12 H11 109.5 . . ?
C11 C12 H12 109.5 . . ?
H11 C12 H12 109.5 . . ?
C11 C12 H13 109.5 . . ?
H11 C12 H13 109.5 . . ?
H12 C12 H13 109.5 . . ?
C11 C13 H16 109.5 . . ?
C11 C13 H17 109.5 . . ?
H16 C13 H17 109.5 . . ?
C11 C13 H15 109.5 . . ?
H16 C13 H15 109.5 . . ?
H17 C13 H15 109.5 . . ?
C15 C14 C7 120.61(16) . . ?
C15 C14 H21 119.7 . . ?
C7 C14 H21 119.7 . . ?
C16 C15 C14 118.85(16) . . ?
C16 C15 H20 120.6 . . ?
C14 C15 H20 120.6 . . ?
C15 C16 C17 120.60(16) . . ?
C15 C16 H19 119.7 . . ?
C17 C16 H19 119.7 . . ?
C16 C17 C6 122.81(16) . . ?
C16 C17 H18 118.6 . . ?
C6 C17 H18 118.6 . . ?
C19 C18 C29 115.54(14) . . ?
C19 C18 B1 119.72(13) . . ?
C29 C18 B1 124.61(14) . . ?
C26 C19 C18 121.65(15) . . ?
C26 C19 P2 121.45(12) . . ?
C18 C19 P2 116.90(12) . . ?
C21 C20 C22 109.40(14) . . ?
C21 C20 P2 112.35(11) . . ?
C22 C20 P2 111.47(11) . . ?
C21 C20 H23 107.8 . . ?
C22 C20 H23 107.8 . . ?
P2 C20 H23 107.8 . . ?
C20 C21 H26 109.5 . . ?
C20 C21 H24 109.5 . . ?
H26 C21 H24 109.5 . . ?
C20 C21 H25 109.5 . . ?
H26 C21 H25 109.5 . . ?
H24 C21 H25 109.5 . . ?
C20 C22 H27 109.5 . . ?
C20 C22 H28 109.5 . . ?
H27 C22 H28 109.5 . . ?
C20 C22 H29 109.5 . . ?
H27 C22 H29 109.5 . . ?
H28 C22 H29 109.5 . . ?
C25 C23 C24 110.67(15) . . ?
C25 C23 P2 109.48(12) . . ?
C24 C23 P2 114.29(12) . . ?
C25 C23 H33 107.4 . . ?
C24 C23 H33 107.4 . . ?
P2 C23 H33 107.4 . . ?
C23 C24 H30 109.5 . . ?
C23 C24 H32 109.5 . . ?
H30 C24 H32 109.5 . . ?
C23 C24 H31 109.5 . . ?
H30 C24 H31 109.5 . . ?
H32 C24 H31 109.5 . . ?
C23 C25 H34 109.5 . . ?
C23 C25 H36 109.5 . . ?
H34 C25 H36 109.5 . . ?
C23 C25 H35 109.5 . . ?
H34 C25 H35 109.5 . . ?
H36 C25 H35 109.5 . . ?
C27 C26 C19 120.98(15) . . ?
C27 C26 H37 119.5 . . ?
C19 C26 H37 119.5 . . ?
C28 C27 C26 118.75(15) . . ?
C28 C27 H40 120.6 . . ?
C26 C27 H40 120.6 . . ?
C27 C28 C29 120.39(15) . . ?
C27 C28 H39 119.8 . . ?
C29 C28 H39 119.8 . . ?
C28 C29 C18 122.67(15) . . ?
C28 C29 H38 118.7 . . ?
C18 C29 H38 118.7 . . ?
C5 B1 C6 111.49(12) . . ?
C5 B1 C18 111.47(13) . . ?
C6 B1 C18 119.94(13) . . ?
C5 B1 Rh1 86.66(9) . . ?
C6 B1 Rh1 110.94(10) . . ?
C18 B1 Rh1 111.50(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.7(2) . . . . ?
Rh1 N1 C1 C2 -174.65(13) . . . . ?
N1 C1 C2 C3 0.4(2) . . . . ?
C1 C2 C3 C4 -1.8(2) . . . . ?
C2 C3 C4 C5 1.1(2) . . . . ?
C1 N1 C5 C4 -2.3(2) . . . . ?
Rh1 N1 C5 C4 175.53(12) . . . . ?
C1 N1 C5 B1 178.14(13) . . . . ?
Rh1 N1 C5 B1 -4.06(12) . . . . ?
C3 C4 C5 N1 0.9(2) . . . . ?
C3 C4 C5 B1 -179.65(15) . . . . ?
C17 C6 C7 C14 -0.8(2) . . . . ?
B1 C6 C7 C14 -176.71(15) . . . . ?
C17 C6 C7 P1 179.15(12) . . . . ?
B1 C6 C7 P1 3.27(19) . . . . ?
C8 P1 C7 C14 -53.78(16) . . . . ?
C11 P1 C7 C14 53.24(16) . . . . ?
Rh1 P1 C7 C14 -176.04(13) . . . . ?
C8 P1 C7 C6 126.24(13) . . . . ?
C11 P1 C7 C6 -126.74(13) . . . . ?
Rh1 P1 C7 C6 3.98(13) . . . . ?
C7 P1 C8 C10 -167.24(13) . . . . ?
C11 P1 C8 C10 86.80(14) . . . . ?
Rh1 P1 C8 C10 -52.88(14) . . . . ?
C7 P1 C8 C9 -44.09(14) . . . . ?
C11 P1 C8 C9 -150.05(13) . . . . ?
Rh1 P1 C8 C9 70.26(13) . . . . ?
C7 P1 C11 C12 177.06(13) . . . . ?
C8 P1 C11 C12 -76.21(15) . . . . ?
Rh1 P1 C11 C12 59.28(15) . . . . ?
C7 P1 C11 C13 53.62(14) . . . . ?
C8 P1 C11 C13 160.35(13) . . . . ?
Rh1 P1 C11 C13 -64.16(14) . . . . ?
C6 C7 C14 C15 -0.1(3) . . . . ?
P1 C7 C14 C15 179.88(14) . . . . ?
C7 C14 C15 C16 0.6(3) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 C6 -1.0(3) . . . . ?
C7 C6 C17 C16 1.4(2) . . . . ?
B1 C6 C17 C16 177.07(15) . . . . ?
C29 C18 C19 C26 0.4(2) . . . . ?
B1 C18 C19 C26 176.44(14) . . . . ?
C29 C18 C19 P2 179.59(11) . . . . ?
B1 C18 C19 P2 -4.40(19) . . . . ?
C20 P2 C19 C26 52.60(15) . . . . ?
C23 P2 C19 C26 -52.21(15) . . . . ?
Rh1 P2 C19 C26 174.90(12) . . . . ?
C20 P2 C19 C18 -126.56(12) . . . . ?
C23 P2 C19 C18 128.63(13) . . . . ?
Rh1 P2 C19 C18 -4.27(13) . . . . ?
C19 P2 C20 C21 41.94(13) . . . . ?
C23 P2 C20 C21 146.12(12) . . . . ?
Rh1 P2 C20 C21 -72.75(12) . . . . ?
C19 P2 C20 C22 165.14(13) . . . . ?
C23 P2 C20 C22 -90.68(14) . . . . ?
Rh1 P2 C20 C22 50.45(14) . . . . ?
C19 P2 C23 C25 -69.99(13) . . . . ?
C20 P2 C23 C25 -175.96(12) . . . . ?
Rh1 P2 C23 C25 48.51(14) . . . . ?
C19 P2 C23 C24 165.23(12) . . . . ?
C20 P2 C23 C24 59.27(14) . . . . ?
Rh1 P2 C23 C24 -76.27(14) . . . . ?
C18 C19 C26 C27 0.6(2) . . . . ?
P2 C19 C26 C27 -178.54(13) . . . . ?
C19 C26 C27 C28 -0.3(2) . . . . ?
C26 C27 C28 C29 -0.9(2) . . . . ?
C27 C28 C29 C18 2.0(3) . . . . ?
C19 C18 C29 C28 -1.7(2) . . . . ?
B1 C18 C29 C28 -177.53(15) . . . . ?
N1 C5 B1 C6 -107.29(14) . . . . ?
C4 C5 B1 C6 73.2(2) . . . . ?
N1 C5 B1 C18 115.73(14) . . . . ?
C4 C5 B1 C18 -63.8(2) . . . . ?
N1 C5 B1 Rh1 3.92(12) . . . . ?
C4 C5 B1 Rh1 -175.61(15) . . . . ?
C7 C6 B1 C5 85.64(17) . . . . ?
C17 C6 B1 C5 -89.83(18) . . . . ?
C7 C6 B1 C18 -141.46(15) . . . . ?
C17 C6 B1 C18 43.1(2) . . . . ?
C7 C6 B1 Rh1 -9.15(18) . . . . ?
C17 C6 B1 Rh1 175.38(12) . . . . ?
C19 C18 B1 C5 -83.78(17) . . . . ?
C29 C18 B1 C5 91.85(18) . . . . ?
C19 C18 B1 C6 143.32(14) . . . . ?
C29 C18 B1 C6 -41.1(2) . . . . ?
C19 C18 B1 Rh1 11.25(18) . . . . ?
C29 C18 B1 Rh1 -173.12(12) . . . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.072



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_yhc084
_database_code_depnum_ccdc_archive 'CCDC 2014201'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas AM University
United States of America
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_audit_creation_date             2017-08-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        (PBP)RhQuH
_chemical_formula_moiety         'C33 H43 B N P2 Rh, C7 H8'
_chemical_formula_sum            'C40 H51 B N P2 Rh'
_chemical_formula_weight         721.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3663(14)
_cell_length_b                   11.4470(16)
_cell_length_c                   15.962(2)
_cell_angle_alpha                69.548(2)
_cell_angle_beta                 86.910(2)
_cell_angle_gamma                85.175(2)
_cell_volume                     1767.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.368
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0448 before and 0.0367 after correction. The Ratio of minimum to maximum transmission is 0.9238. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.164
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20337
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         1.903
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7242
_reflns_number_total             8033
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+0.9574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0611
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All Rh(H) groups
2.a Riding coordinates:
 Rh1(H)
2.b Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C28(H28), C31(H31)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C24(H24), C25(H25), C26(H26), C27(H27), C35(H35), C36(H36), C37(H37),
  C38(H38), C39(H39)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.1, Nqual =  -1, Ralpha = 0.030
;
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 0.60308(2) 0.44047(2) 0.72866(2) 0.01234(4) Uani 1 1 d . . . . .
H H 0.5226 0.4044 0.8056 0.019 Uiso 1 1 d R . . . .
P1 P 0.66646(4) 0.23437(4) 0.78510(3) 0.01353(9) Uani 1 1 d . . . . .
P2 P 0.53763(4) 0.63112(4) 0.73915(3) 0.01368(9) Uani 1 1 d . . . . .
N1 N 0.74684(13) 0.50826(13) 0.62374(9) 0.0142(3) Uani 1 1 d . . . . .
C1 C 0.83398(16) 0.53104(15) 0.67393(11) 0.0147(3) Uani 1 1 d . . . . .
C2 C 0.94209(17) 0.59915(16) 0.63273(12) 0.0183(4) Uani 1 1 d . . . . .
H2 H 1.0044 0.6144 0.6685 0.022 Uiso 1 1 calc R . . . .
C3 C 0.95723(17) 0.64296(17) 0.54173(12) 0.0204(4) Uani 1 1 d . . . . .
H3 H 1.0295 0.6892 0.5144 0.024 Uiso 1 1 calc R . . . .
C4 C 0.86533(17) 0.61950(16) 0.48824(12) 0.0174(3) Uani 1 1 d . . . . .
C5 C 0.76036(16) 0.54903(15) 0.53273(11) 0.0151(3) Uani 1 1 d . . . . .
C6 C 0.87028(18) 0.66289(17) 0.39361(12) 0.0220(4) Uani 1 1 d . . . . .
H6 H 0.9403 0.7096 0.3622 0.026 Uiso 1 1 calc R . . . .
C7 C 0.77625(19) 0.63874(18) 0.34692(12) 0.0238(4) Uani 1 1 d . . . . .
H7 H 0.7801 0.6706 0.2834 0.029 Uiso 1 1 calc R . . . .
C8 C 0.67354(18) 0.56717(18) 0.39180(12) 0.0218(4) Uani 1 1 d . . . . .
H8 H 0.6087 0.5503 0.3586 0.026 Uiso 1 1 calc R . . . .
C9 C 0.66667(17) 0.52184(17) 0.48302(12) 0.0187(4) Uani 1 1 d . . . . .
H9 H 0.5983 0.4717 0.5131 0.022 Uiso 1 1 calc R . . . .
C10 C 0.87350(16) 0.33998(16) 0.82146(11) 0.0146(3) Uani 1 1 d . . . . .
C11 C 1.00046(16) 0.33689(17) 0.84883(11) 0.0174(3) Uani 1 1 d . . . . .
H11 H 1.0359 0.4132 0.8433 0.021 Uiso 1 1 calc R . . . .
C12 C 1.07536(17) 0.22635(18) 0.88350(12) 0.0201(4) Uani 1 1 d . . . . .
H12 H 1.1603 0.2274 0.9026 0.024 Uiso 1 1 calc R . . . .
C13 C 1.02736(18) 0.11366(18) 0.89059(13) 0.0232(4) Uani 1 1 d . . . . .
H13 H 1.0787 0.0375 0.9151 0.028 Uiso 1 1 calc R . . . .
C14 C 0.90434(18) 0.11308(17) 0.86169(13) 0.0226(4) Uani 1 1 d . . . . .
H14 H 0.8714 0.0364 0.8653 0.027 Uiso 1 1 calc R . . . .
C15 C 0.82806(16) 0.22525(16) 0.82709(11) 0.0161(3) Uani 1 1 d . . . . .
C16 C 0.68567(17) 0.13119(16) 0.71689(12) 0.0189(4) Uani 1 1 d . . . . .
H16 H 0.7222 0.0472 0.7558 0.023 Uiso 1 1 calc R . . . .
C17 C 0.7816(2) 0.1831(2) 0.63957(14) 0.0311(5) Uani 1 1 d . . . . .
H17A H 0.7485 0.2663 0.6011 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.7928 0.1273 0.6047 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.8651 0.1892 0.6632 0.047 Uiso 1 1 calc GR . . . .
C18 C 0.5576(2) 0.1140(2) 0.68230(14) 0.0297(4) Uani 1 1 d . . . . .
H18A H 0.5028 0.0668 0.7326 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.5735 0.0682 0.6407 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.5139 0.1961 0.6512 0.045 Uiso 1 1 calc GR . . . .
C19 C 0.57340(17) 0.13973(16) 0.88566(12) 0.0180(4) Uani 1 1 d . . . . .
H19 H 0.5989 0.0494 0.8970 0.022 Uiso 1 1 calc R . . . .
C20 C 0.42709(17) 0.16061(18) 0.87324(13) 0.0247(4) Uani 1 1 d . . . . .
H20A H 0.3990 0.2470 0.8673 0.037 Uiso 1 1 calc GR . . . .
H20B H 0.3829 0.1031 0.9253 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.4055 0.1451 0.8192 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.6069(2) 0.16963(19) 0.96740(12) 0.0265(4) Uani 1 1 d . . . . .
H21A H 0.6975 0.1421 0.9821 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.5507 0.1261 1.0182 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.5939 0.2600 0.9545 0.040 Uiso 1 1 calc GR . . . .
C22 C 0.76399(16) 0.56572(15) 0.83123(11) 0.0150(3) Uani 1 1 d . . . . .
C23 C 0.65882(17) 0.65592(16) 0.80881(11) 0.0166(3) Uani 1 1 d . . . . .
C24 C 0.64181(18) 0.75004(17) 0.84588(12) 0.0215(4) Uani 1 1 d . . . . .
H24 H 0.5729 0.8127 0.8268 0.026 Uiso 1 1 calc R . . . .
C25 C 0.72461(19) 0.75279(18) 0.91032(13) 0.0241(4) Uani 1 1 d . . . . .
H25 H 0.7138 0.8176 0.9350 0.029 Uiso 1 1 calc R . . . .
C26 C 0.82320(19) 0.65977(18) 0.93824(13) 0.0233(4) Uani 1 1 d . . . . .
H26 H 0.8775 0.6578 0.9849 0.028 Uiso 1 1 calc R . . . .
C27 C 0.84323(17) 0.56937(17) 0.89857(12) 0.0195(4) Uani 1 1 d . . . . .
H27 H 0.9131 0.5078 0.9177 0.023 Uiso 1 1 calc R . . . .
C28 C 0.52169(18) 0.78346(16) 0.64530(12) 0.0209(4) Uani 1 1 d . . . . .
H28 H 0.4842 0.8478 0.6706 0.025 Uiso 1 1 calc R . . . .
C29 C 0.6527(2) 0.82413(19) 0.60212(15) 0.0343(5) Uani 1 1 d . . . . .
H29A H 0.7108 0.8264 0.6479 0.051 Uiso 1 1 calc GR . . . .
H29B H 0.6415 0.9075 0.5565 0.051 Uiso 1 1 calc GR . . . .
H29C H 0.6900 0.7647 0.5742 0.051 Uiso 1 1 calc GR . . . .
C30 C 0.4295(3) 0.7795(2) 0.57561(16) 0.0515(7) Uani 1 1 d . . . . .
H30A H 0.4592 0.7113 0.5539 0.077 Uiso 1 1 calc GR . . . .
H30B H 0.4276 0.8591 0.5255 0.077 Uiso 1 1 calc GR . . . .
H30C H 0.3424 0.7655 0.6025 0.077 Uiso 1 1 calc GR . . . .
C31 C 0.38421(17) 0.63509(17) 0.80474(12) 0.0186(4) Uani 1 1 d . . . . .
H31 H 0.3581 0.7243 0.7968 0.022 Uiso 1 1 calc R . . . .
C32 C 0.39978(19) 0.56336(19) 0.90457(12) 0.0258(4) Uani 1 1 d . . . . .
H32A H 0.4313 0.4767 0.9137 0.039 Uiso 1 1 calc GR . . . .
H32B H 0.3159 0.5644 0.9358 0.039 Uiso 1 1 calc GR . . . .
H32C H 0.4621 0.6029 0.9282 0.039 Uiso 1 1 calc GR . . . .
C33 C 0.27495(19) 0.5827(2) 0.77148(15) 0.0308(5) Uani 1 1 d . . . . .
H33A H 0.2661 0.6261 0.7070 0.046 Uiso 1 1 calc GR . . . .
H33B H 0.1937 0.5950 0.8026 0.046 Uiso 1 1 calc GR . . . .
H33C H 0.2949 0.4932 0.7835 0.046 Uiso 1 1 calc GR . . . .
B1 B 0.78895(18) 0.46936(18) 0.77727(13) 0.0141(4) Uani 1 1 d . . . . .
C34 C 0.8849(2) 0.12814(19) 0.21329(15) 0.0298(5) Uani 1 1 d . . . . .
C35 C 0.9755(2) 0.1482(2) 0.26665(16) 0.0352(5) Uani 1 1 d . . . . .
H35 H 1.0399 0.2055 0.2401 0.042 Uiso 1 1 calc R . . . .
C36 C 0.9732(3) 0.0863(2) 0.35757(18) 0.0475(6) Uani 1 1 d . . . . .
H36 H 1.0355 0.1015 0.3933 0.057 Uiso 1 1 calc R . . . .
C37 C 0.8807(3) 0.0018(2) 0.39747(19) 0.0505(7) Uani 1 1 d . . . . .
H37 H 0.8795 -0.0411 0.4603 0.061 Uiso 1 1 calc R . . . .
C38 C 0.7904(2) -0.0192(2) 0.34479(19) 0.0438(6) Uani 1 1 d . . . . .
H38 H 0.7265 -0.0769 0.3714 0.053 Uiso 1 1 calc R . . . .
C39 C 0.7927(2) 0.0434(2) 0.25368(17) 0.0359(5) Uani 1 1 d . . . . .
H39 H 0.7301 0.0282 0.2180 0.043 Uiso 1 1 calc R . . . .
C40 C 0.8848(2) 0.1987(2) 0.11440(16) 0.0376(5) Uani 1 1 d . . . . .
H40A H 0.8021 0.1911 0.0904 0.056 Uiso 1 1 calc GR . . . .
H40B H 0.9557 0.1640 0.0851 0.056 Uiso 1 1 calc GR . . . .
H40C H 0.8964 0.2870 0.1031 0.056 Uiso 1 1 calc GR . . . .


_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 H 1.4026 . ?
Rh1 P1 2.2643(5) . ?
Rh1 P2 2.2902(5) . ?
Rh1 N1 2.1554(14) . ?
Rh1 B1 2.2072(19) . ?
P1 C15 1.8192(18) . ?
P1 C16 1.8590(18) . ?
P1 C19 1.8640(18) . ?
P2 C23 1.8239(18) . ?
P2 C28 1.8615(18) . ?
P2 C31 1.8625(18) . ?
N1 C1 1.338(2) . ?
N1 C5 1.365(2) . ?
C1 C2 1.416(2) . ?
C1 B1 1.611(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(2) . ?
C4 C5 1.415(2) . ?
C4 C6 1.415(3) . ?
C5 C9 1.406(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.360(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.404(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.364(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(2) . ?
C10 C15 1.404(2) . ?
C10 B1 1.605(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(2) . ?
C16 H16 1.0000 . ?
C16 C17 1.523(3) . ?
C16 C18 1.518(3) . ?
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 H19 1.0000 . ?
C19 C20 1.528(2) . ?
C19 C21 1.523(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 C23 1.406(2) . ?
C22 C27 1.401(2) . ?
C22 B1 1.618(3) . ?
C23 C24 1.394(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(3) . ?
C27 H27 0.9500 . ?
C28 H28 1.0000 . ?
C28 C29 1.522(3) . ?
C28 C30 1.520(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.527(3) . ?
C31 C33 1.525(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.385(3) . ?
C34 C39 1.387(3) . ?
C34 C40 1.501(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(4) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
P1 Rh1 H 80.3 . . ?
P1 Rh1 P2 154.142(18) . . ?
P2 Rh1 H 79.2 . . ?
N1 Rh1 H 170.1 . . ?
N1 Rh1 P1 101.53(4) . . ?
N1 Rh1 P2 96.11(4) . . ?
N1 Rh1 B1 66.44(6) . . ?
B1 Rh1 H 104.2 . . ?
B1 Rh1 P1 85.34(5) . . ?
B1 Rh1 P2 84.56(5) . . ?
C15 P1 Rh1 105.95(6) . . ?
C15 P1 C16 103.15(8) . . ?
C15 P1 C19 103.18(8) . . ?
C16 P1 Rh1 123.59(6) . . ?
C16 P1 C19 102.65(8) . . ?
C19 P1 Rh1 115.93(6) . . ?
C23 P2 Rh1 103.90(6) . . ?
C23 P2 C28 103.29(8) . . ?
C23 P2 C31 102.88(8) . . ?
C28 P2 Rh1 126.74(6) . . ?
C28 P2 C31 102.10(8) . . ?
C31 P2 Rh1 115.07(6) . . ?
C1 N1 Rh1 96.89(10) . . ?
C1 N1 C5 121.12(15) . . ?
C5 N1 Rh1 140.66(12) . . ?
N1 C1 C2 120.00(15) . . ?
N1 C1 B1 107.97(14) . . ?
C2 C1 B1 132.04(15) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.29(16) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.02(16) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 117.49(16) . . ?
C3 C4 C6 124.56(16) . . ?
C6 C4 C5 117.94(16) . . ?
N1 C5 C4 121.07(15) . . ?
N1 C5 C9 118.94(15) . . ?
C9 C5 C4 119.99(16) . . ?
C4 C6 H6 119.5 . . ?
C7 C6 C4 120.97(17) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.58(17) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.15(17) . . ?
C9 C8 H8 119.9 . . ?
C5 C9 H9 119.8 . . ?
C8 C9 C5 120.32(17) . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C15 116.69(15) . . ?
C11 C10 B1 121.70(15) . . ?
C15 C10 B1 121.37(15) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 121.95(17) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.39(17) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.46(17) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.10(17) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 P1 115.32(13) . . ?
C14 C15 P1 123.31(14) . . ?
C14 C15 C10 121.36(16) . . ?
P1 C16 H16 108.0 . . ?
C17 C16 P1 109.87(13) . . ?
C17 C16 H16 108.0 . . ?
C18 C16 P1 112.32(13) . . ?
C18 C16 H16 108.0 . . ?
C18 C16 C17 110.48(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19 108.2 . . ?
C20 C19 P1 112.56(12) . . ?
C20 C19 H19 108.2 . . ?
C21 C19 P1 110.40(12) . . ?
C21 C19 H19 108.2 . . ?
C21 C19 C20 109.18(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 B1 119.39(15) . . ?
C27 C22 C23 116.07(16) . . ?
C27 C22 B1 124.51(15) . . ?
C22 C23 P2 115.77(13) . . ?
C24 C23 P2 122.30(14) . . ?
C24 C23 C22 121.56(16) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.49(17) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 118.97(17) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.35(17) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 118.9 . . ?
C26 C27 C22 122.29(17) . . ?
C26 C27 H27 118.9 . . ?
P2 C28 H28 107.6 . . ?
C29 C28 P2 111.66(13) . . ?
C29 C28 H28 107.6 . . ?
C30 C28 P2 111.53(14) . . ?
C30 C28 H28 107.6 . . ?
C30 C28 C29 110.50(19) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P2 C31 H31 108.0 . . ?
C32 C31 P2 112.37(12) . . ?
C32 C31 H31 108.0 . . ?
C33 C31 P2 111.64(13) . . ?
C33 C31 H31 108.0 . . ?
C33 C31 C32 108.78(16) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 B1 Rh1 87.25(10) . . ?
C1 B1 C22 115.29(14) . . ?
C10 B1 Rh1 111.88(11) . . ?
C10 B1 C1 108.92(14) . . ?
C10 B1 C22 119.58(15) . . ?
C22 B1 Rh1 109.36(11) . . ?
C35 C34 C39 118.4(2) . . ?
C35 C34 C40 120.7(2) . . ?
C39 C34 C40 120.8(2) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(2) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.2(2) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(2) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 H39 119.5 . . ?
C38 C39 C34 121.0(2) . . ?
C38 C39 H39 119.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
Rh1 P1 C15 C10 3.77(14) . . . . ?
Rh1 P1 C15 C14 -175.34(14) . . . . ?
Rh1 P1 C16 C17 57.16(15) . . . . ?
Rh1 P1 C16 C18 -66.25(15) . . . . ?
Rh1 P1 C19 C20 50.00(14) . . . . ?
Rh1 P1 C19 C21 -72.28(13) . . . . ?
Rh1 P2 C23 C22 5.71(14) . . . . ?
Rh1 P2 C23 C24 -167.41(14) . . . . ?
Rh1 P2 C28 C29 -66.67(16) . . . . ?
Rh1 P2 C28 C30 57.51(19) . . . . ?
Rh1 P2 C31 C32 69.80(14) . . . . ?
Rh1 P2 C31 C33 -52.74(15) . . . . ?
Rh1 N1 C1 C2 -168.98(14) . . . . ?
Rh1 N1 C1 B1 11.06(13) . . . . ?
Rh1 N1 C5 C4 161.61(13) . . . . ?
Rh1 N1 C5 C9 -17.3(3) . . . . ?
P2 C23 C24 C25 168.88(15) . . . . ?
N1 C1 C2 C3 0.7(3) . . . . ?
N1 C1 B1 Rh1 -10.73(13) . . . . ?
N1 C1 B1 C10 101.48(16) . . . . ?
N1 C1 B1 C22 -120.87(15) . . . . ?
N1 C5 C9 C8 176.36(16) . . . . ?
C1 N1 C5 C4 -1.6(2) . . . . ?
C1 N1 C5 C9 179.50(15) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 C1 B1 Rh1 169.32(17) . . . . ?
C2 C1 B1 C10 -78.5(2) . . . . ?
C2 C1 B1 C22 59.2(2) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C2 C3 C4 C6 178.53(18) . . . . ?
C3 C4 C5 N1 1.7(2) . . . . ?
C3 C4 C5 C9 -179.42(16) . . . . ?
C3 C4 C6 C7 -178.43(18) . . . . ?
C4 C5 C9 C8 -2.6(3) . . . . ?
C4 C6 C7 C8 -1.7(3) . . . . ?
C5 N1 C1 C2 0.4(2) . . . . ?
C5 N1 C1 B1 -179.57(14) . . . . ?
C5 C4 C6 C7 0.7(3) . . . . ?
C6 C4 C5 N1 -177.51(16) . . . . ?
C6 C4 C5 C9 1.4(2) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C5 1.6(3) . . . . ?
C10 C11 C12 C13 1.4(3) . . . . ?
C11 C10 C15 P1 -176.67(12) . . . . ?
C11 C10 C15 C14 2.5(2) . . . . ?
C11 C10 B1 Rh1 173.58(13) . . . . ?
C11 C10 B1 C1 78.82(19) . . . . ?
C11 C10 B1 C22 -56.7(2) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C15 -1.2(3) . . . . ?
C13 C14 C15 P1 178.58(14) . . . . ?
C13 C14 C15 C10 -0.5(3) . . . . ?
C15 P1 C16 C17 -62.44(15) . . . . ?
C15 P1 C16 C18 174.15(13) . . . . ?
C15 P1 C19 C20 165.32(13) . . . . ?
C15 P1 C19 C21 43.04(14) . . . . ?
C15 C10 C11 C12 -2.9(2) . . . . ?
C15 C10 B1 Rh1 -0.6(2) . . . . ?
C15 C10 B1 C1 -95.33(18) . . . . ?
C15 C10 B1 C22 129.12(17) . . . . ?
C16 P1 C15 C10 134.89(13) . . . . ?
C16 P1 C15 C14 -44.22(17) . . . . ?
C16 P1 C19 C20 -87.70(14) . . . . ?
C16 P1 C19 C21 150.01(13) . . . . ?
C19 P1 C15 C10 -118.51(13) . . . . ?
C19 P1 C15 C14 62.39(17) . . . . ?
C19 P1 C16 C17 -169.45(14) . . . . ?
C19 P1 C16 C18 67.15(15) . . . . ?
C22 C23 C24 C25 -3.8(3) . . . . ?
C23 P2 C28 C29 52.29(16) . . . . ?
C23 P2 C28 C30 176.47(17) . . . . ?
C23 P2 C31 C32 -42.47(15) . . . . ?
C23 P2 C31 C33 -165.01(14) . . . . ?
C23 C22 C27 C26 -2.8(3) . . . . ?
C23 C22 B1 Rh1 -28.19(19) . . . . ?
C23 C22 B1 C1 68.1(2) . . . . ?
C23 C22 B1 C10 -159.01(15) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C24 C25 C26 C27 3.7(3) . . . . ?
C25 C26 C27 C22 -1.8(3) . . . . ?
C27 C22 C23 P2 -167.61(13) . . . . ?
C27 C22 C23 C24 5.6(2) . . . . ?
C27 C22 B1 Rh1 153.97(14) . . . . ?
C27 C22 B1 C1 -109.73(19) . . . . ?
C27 C22 B1 C10 23.2(2) . . . . ?
C28 P2 C23 C22 -128.04(13) . . . . ?
C28 P2 C23 C24 58.84(17) . . . . ?
C28 P2 C31 C32 -149.34(13) . . . . ?
C28 P2 C31 C33 88.12(15) . . . . ?
C31 P2 C23 C22 125.99(13) . . . . ?
C31 P2 C23 C24 -47.13(17) . . . . ?
C31 P2 C28 C29 158.84(14) . . . . ?
C31 P2 C28 C30 -76.98(18) . . . . ?
B1 C1 C2 C3 -179.37(17) . . . . ?
B1 C10 C11 C12 -177.34(16) . . . . ?
B1 C10 C15 P1 -2.2(2) . . . . ?
B1 C10 C15 C14 176.88(16) . . . . ?
B1 C22 C23 P2 14.4(2) . . . . ?
B1 C22 C23 C24 -172.45(16) . . . . ?
B1 C22 C27 C26 175.10(17) . . . . ?
C34 C35 C36 C37 0.5(4) . . . . ?
C35 C34 C39 C38 0.3(3) . . . . ?
C35 C36 C37 C38 -0.2(4) . . . . ?
C36 C37 C38 C39 0.0(4) . . . . ?
C37 C38 C39 C34 0.0(4) . . . . ?
C39 C34 C35 C36 -0.5(3) . . . . ?
C40 C34 C35 C36 178.1(2) . . . . ?
C40 C34 C39 C38 -178.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_yhc072
_database_code_depnum_ccdc_archive 'CCDC 2014203'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas AM University
United States of America
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;



# start Validation Reply Form
_vrf_PLAT987_yhc072              
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Done, the BASF returns a value of 0.015(7)
;
# end Validation Reply Form










_audit_creation_date             2017-08-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        (PBP)RhPyBr
_chemical_formula_moiety         'C29 H40 B Br N P2 Rh'
_chemical_formula_sum            'C29 H40 B Br N P2 Rh'
_chemical_formula_weight         658.19
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   11.2163(11)
_cell_length_b                   11.2163(11)
_cell_length_c                   22.862(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2876.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.700
_shelx_estimated_absorpt_T_min   0.651
_exptl_absorpt_coefficient_mu    2.113
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0706 before and 0.0608 after correction. The Ratio of minimum to maximum transmission is 0.870. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.182
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33592
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.624
_diffrn_reflns_theta_min         1.816
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                6185
_reflns_number_total             6682
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 2812 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6682
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0133P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C28A-C27A \\sim C28-C27 \\sim C29-C27A \\sim C29-C27
 with sigma of 0.005
 P2-C27A \\sim P2-C27
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
P2 \\sim C27 \\sim C27A \\sim C28 \\sim C28A \\sim C29: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 P2, C27, C27A, C28, C28A, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C24(H24), C27(H27), C27A(H27A)
6.b Me refined with riding coordinates:
 C29(H29A,H29B,H29C), C29(H29D,H29E,H29F)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16)
6.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C),
 C28A(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.1, Nqual =  -1, Ralpha = 0.033
;
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 -0.01258(3) 0.54015(2) 0.55454(2) 0.01937(7) Uani 1 1 d . . . . .
Br1 Br 0.01008(4) 0.41057(4) 0.64633(2) 0.03028(10) Uani 1 1 d . . . . .
P1 P -0.12139(9) 0.39468(8) 0.50679(4) 0.0198(2) Uani 1 1 d . . . . .
P2 P 0.14520(10) 0.66433(9) 0.58015(5) 0.0262(2) Uani 1 1 d D U . . .
N1 N -0.0319(3) 0.6922(3) 0.46361(13) 0.0220(7) Uani 1 1 d . . . . .
C1 C -0.0045(3) 0.4933(3) 0.41448(17) 0.0226(9) Uani 1 1 d . . . . .
C2 C -0.0951(3) 0.4131(3) 0.42898(16) 0.0229(8) Uani 1 1 d . . . . .
C3 C -0.1586(4) 0.3537(3) 0.38561(18) 0.0290(9) Uani 1 1 d . . . . .
H3 H -0.2192 0.2986 0.3962 0.035 Uiso 1 1 calc R . . . .
C4 C -0.1342(4) 0.3743(4) 0.32761(19) 0.0340(10) Uani 1 1 d . . . . .
H4 H -0.1774 0.3329 0.2982 0.041 Uiso 1 1 calc R . . . .
C5 C -0.0478(4) 0.4542(4) 0.31229(19) 0.0332(10) Uani 1 1 d . . . . .
H5 H -0.0319 0.4693 0.2722 0.040 Uiso 1 1 calc R . . . .
C6 C 0.0167(4) 0.5132(4) 0.35506(19) 0.0279(9) Uani 1 1 d . . . . .
H6 H 0.0767 0.5684 0.3438 0.033 Uiso 1 1 calc R . . . .
C7 C 0.1883(4) 0.6211(4) 0.46459(18) 0.0288(9) Uani 1 1 d . . . . .
C8 C 0.2671(4) 0.6101(5) 0.4178(2) 0.0465(13) Uani 1 1 d . . . . .
H8 H 0.2454 0.5617 0.3854 0.056 Uiso 1 1 calc R . . . .
C9 C 0.3765(5) 0.6681(6) 0.4173(3) 0.0691(19) Uani 1 1 d . . . . .
H9 H 0.4291 0.6573 0.3852 0.083 Uiso 1 1 calc R . . . .
C10 C 0.4093(5) 0.7411(6) 0.4628(3) 0.0638(18) Uani 1 1 d . . . . .
H10 H 0.4813 0.7855 0.4609 0.077 Uiso 1 1 calc R . . . .
C11 C 0.3370(4) 0.7494(4) 0.5113(2) 0.0497(14) Uani 1 1 d . . . . .
H11 H 0.3604 0.7974 0.5436 0.060 Uiso 1 1 calc R . . . .
C12 C 0.2293(4) 0.6872(4) 0.51305(19) 0.0320(10) Uani 1 1 d . . . . .
C13 C -0.0583(4) 0.7814(3) 0.42645(17) 0.0267(9) Uani 1 1 d . . . . .
H13 H -0.0141 0.7917 0.3914 0.032 Uiso 1 1 calc R . . . .
C14 C -0.1493(4) 0.8565(4) 0.43999(18) 0.0310(10) Uani 1 1 d . . . . .
H14 H -0.1694 0.9202 0.4144 0.037 Uiso 1 1 calc R . . . .
C15 C -0.2127(4) 0.8394(4) 0.49142(19) 0.0305(10) Uani 1 1 d . . . . .
H15 H -0.2776 0.8905 0.5006 0.037 Uiso 1 1 calc R . . . .
C16 C -0.1822(4) 0.7492(3) 0.52900(18) 0.0272(9) Uani 1 1 d . . . . .
H16 H -0.2246 0.7386 0.5646 0.033 Uiso 1 1 calc R . . . .
C17 C -0.0886(3) 0.6735(3) 0.51446(16) 0.0214(8) Uani 1 1 d . . . . .
C18 C -0.2844(3) 0.3752(4) 0.51408(18) 0.0263(9) Uani 1 1 d . . . . .
H18 H -0.3099 0.3129 0.4854 0.032 Uiso 1 1 calc R . . . .
C19 C -0.3494(4) 0.4912(4) 0.4985(2) 0.0333(10) Uani 1 1 d . . . . .
H19A H -0.3307 0.5523 0.5278 0.050 Uiso 1 1 calc GR . . . .
H19B H -0.4356 0.4769 0.4981 0.050 Uiso 1 1 calc GR . . . .
H19C H -0.3235 0.5185 0.4599 0.050 Uiso 1 1 calc GR . . . .
C20 C -0.3168(4) 0.3315(4) 0.57500(18) 0.0351(11) Uani 1 1 d . . . . .
H20A H -0.2878 0.2497 0.5802 0.053 Uiso 1 1 calc GR . . . .
H20B H -0.4036 0.3331 0.5798 0.053 Uiso 1 1 calc GR . . . .
H20C H -0.2798 0.3834 0.6043 0.053 Uiso 1 1 calc GR . . . .
C21 C -0.0603(4) 0.2453(3) 0.52337(18) 0.0255(9) Uani 1 1 d . . . . .
H21 H -0.0710 0.2316 0.5663 0.031 Uiso 1 1 calc R . . . .
C22 C -0.1216(4) 0.1419(4) 0.4916(2) 0.0415(12) Uani 1 1 d . . . . .
H22A H -0.2078 0.1458 0.4985 0.062 Uiso 1 1 calc GR . . . .
H22B H -0.0906 0.0660 0.5065 0.062 Uiso 1 1 calc GR . . . .
H22C H -0.1058 0.1476 0.4496 0.062 Uiso 1 1 calc GR . . . .
C23 C 0.0734(4) 0.2447(4) 0.51136(19) 0.0319(10) Uani 1 1 d . . . . .
H23A H 0.0873 0.2541 0.4693 0.048 Uiso 1 1 calc GR . . . .
H23B H 0.1075 0.1689 0.5245 0.048 Uiso 1 1 calc GR . . . .
H23C H 0.1112 0.3106 0.5325 0.048 Uiso 1 1 calc GR . . . .
C24 C 0.1185(4) 0.8118(3) 0.61460(19) 0.0330(11) Uani 1 1 d . . . . .
H24 H 0.1940 0.8363 0.6345 0.040 Uiso 1 1 calc R . . . .
C25 C 0.0235(4) 0.8004(4) 0.6610(2) 0.0420(12) Uani 1 1 d . . . . .
H25A H -0.0529 0.7808 0.6426 0.063 Uiso 1 1 calc GR . . . .
H25B H 0.0162 0.8760 0.6822 0.063 Uiso 1 1 calc GR . . . .
H25C H 0.0455 0.7369 0.6884 0.063 Uiso 1 1 calc GR . . . .
C26 C 0.0880(5) 0.9078(4) 0.5702(2) 0.0510(15) Uani 1 1 d . . . . .
H26A H 0.1517 0.9130 0.5410 0.077 Uiso 1 1 calc GR . . . .
H26B H 0.0798 0.9847 0.5902 0.077 Uiso 1 1 calc GR . . . .
H26C H 0.0127 0.8877 0.5508 0.077 Uiso 1 1 calc GR . . . .
C27 C 0.2469(8) 0.5839(7) 0.6319(3) 0.030(3) Uani 0.419(9) 1 d D U P A 1
H27 H 0.1941 0.5419 0.6604 0.036 Uiso 0.419(9) 1 calc R . P A 1
C27A C 0.2794(6) 0.6099(6) 0.6208(3) 0.028(2) Uani 0.581(9) 1 d D U P A 2
H27A H 0.3467 0.6661 0.6129 0.034 Uiso 0.581(9) 1 calc R . P A 2
C28 C 0.3276(10) 0.6652(9) 0.6679(5) 0.045(3) Uani 0.419(9) 1 d D U P A 1
H28A H 0.3738 0.7164 0.6417 0.067 Uiso 0.419(9) 1 calc GR . P A 1
H28B H 0.3820 0.6165 0.6914 0.067 Uiso 0.419(9) 1 calc GR . P A 1
H28C H 0.2787 0.7147 0.6938 0.067 Uiso 0.419(9) 1 calc GR . P A 1
C28A C 0.2598(7) 0.6046(7) 0.6867(3) 0.027(2) Uani 0.581(9) 1 d D U P A 2
H28D H 0.2402 0.6843 0.7013 0.041 Uiso 0.581(9) 1 calc GR . P A 2
H28E H 0.3326 0.5760 0.7058 0.041 Uiso 0.581(9) 1 calc GR . P A 2
H28F H 0.1939 0.5499 0.6954 0.041 Uiso 0.581(9) 1 calc GR . P A 2
C29 C 0.3156(4) 0.4865(4) 0.5993(2) 0.0380(11) Uani 1 1 d D U . . .
H29A H 0.2597 0.4373 0.5769 0.057 Uiso 0.419(9) 1 calc R . P A 1
H29B H 0.3730 0.5235 0.5725 0.057 Uiso 0.419(9) 1 calc R . P A 1
H29C H 0.3583 0.4366 0.6275 0.057 Uiso 0.419(9) 1 calc R . P A 1
H29D H 0.3285 0.4890 0.5569 0.057 Uiso 0.581(9) 1 calc R . P A 2
H29E H 0.3895 0.4620 0.6188 0.057 Uiso 0.581(9) 1 calc R . P A 2
H29F H 0.2523 0.4293 0.6083 0.057 Uiso 0.581(9) 1 calc R . P A 2
B1 B 0.0527(4) 0.5790(4) 0.4642(2) 0.0231(10) 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 Br1 2.5654(5) . ?
Rh1 P1 2.3116(10) . ?
Rh1 P2 2.3270(11) . ?
Rh1 C17 1.950(4) . ?
Rh1 B1 2.235(4) . ?
P1 C2 1.815(4) . ?
P1 C18 1.849(4) . ?
P1 C21 1.850(4) . ?
P2 C12 1.819(5) . ?
P2 C24 1.856(4) . ?
P2 C27 1.874(6) . ?
P2 C27A 1.871(6) . ?
N1 C13 1.346(5) . ?
N1 C17 1.342(5) . ?
N1 B1 1.585(5) . ?
C1 C2 1.397(5) . ?
C1 C6 1.397(6) . ?
C1 B1 1.621(6) . ?
C2 C3 1.391(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(6) . ?
C7 C12 1.410(6) . ?
C7 B1 1.592(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.359(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(5) . ?
C18 H18 1.0000 . ?
C18 C19 1.532(6) . ?
C18 C20 1.521(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.531(5) . ?
C21 C23 1.524(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.509(7) . ?
C24 C26 1.518(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.526(7) . ?
C27 C29 1.531(6) . ?
C27A H27A 1.0000 . ?
C27A C28A 1.525(6) . ?
C27A C29 1.524(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 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
P1 Rh1 Br1 92.22(3) . . ?
P1 Rh1 P2 160.54(4) . . ?
P2 Rh1 Br1 93.32(3) . . ?
C17 Rh1 Br1 149.57(11) . . ?
C17 Rh1 P1 95.08(11) . . ?
C17 Rh1 P2 89.53(11) . . ?
C17 Rh1 B1 63.87(16) . . ?
B1 Rh1 Br1 146.52(12) . . ?
B1 Rh1 P1 82.76(12) . . ?
B1 Rh1 P2 82.34(12) . . ?
C2 P1 Rh1 107.26(13) . . ?
C2 P1 C18 105.21(18) . . ?
C2 P1 C21 104.12(18) . . ?
C18 P1 Rh1 124.24(13) . . ?
C18 P1 C21 103.96(18) . . ?
C21 P1 Rh1 110.31(13) . . ?
C12 P2 Rh1 105.46(14) . . ?
C12 P2 C24 108.4(2) . . ?
C12 P2 C27 106.5(3) . . ?
C12 P2 C27A 92.7(3) . . ?
C24 P2 Rh1 121.14(16) . . ?
C24 P2 C27 105.0(2) . . ?
C24 P2 C27A 102.1(2) . . ?
C27 P2 Rh1 109.5(3) . . ?
C27A P2 Rh1 122.8(2) . . ?
C13 N1 B1 137.1(3) . . ?
C17 N1 C13 124.0(3) . . ?
C17 N1 B1 98.7(3) . . ?
C2 C1 C6 117.3(4) . . ?
C2 C1 B1 120.2(3) . . ?
C6 C1 B1 121.3(4) . . ?
C1 C2 P1 115.1(3) . . ?
C3 C2 P1 124.1(3) . . ?
C3 C2 C1 120.8(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C12 116.3(4) . . ?
C8 C7 B1 125.1(4) . . ?
C12 C7 B1 118.2(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(5) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(5) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 P2 114.8(3) . . ?
C11 C12 P2 122.9(4) . . ?
C11 C12 C7 121.5(4) . . ?
N1 C13 H13 120.6 . . ?
N1 C13 C14 118.8(4) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.5(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(4) . . ?
C17 C16 H16 120.3 . . ?
N1 C17 Rh1 108.6(3) . . ?
N1 C17 C16 118.0(3) . . ?
C16 C17 Rh1 133.3(3) . . ?
P1 C18 H18 107.8 . . ?
C19 C18 P1 110.5(3) . . ?
C19 C18 H18 107.8 . . ?
C20 C18 P1 110.9(3) . . ?
C20 C18 H18 107.8 . . ?
C20 C18 C19 111.9(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 H21 107.1 . . ?
C22 C21 P1 115.0(3) . . ?
C22 C21 H21 107.1 . . ?
C23 C21 P1 109.4(3) . . ?
C23 C21 H21 107.1 . . ?
C23 C21 C22 110.7(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24 107.5 . . ?
C25 C24 P2 109.7(3) . . ?
C25 C24 H24 107.5 . . ?
C25 C24 C26 111.8(4) . . ?
C26 C24 P2 112.6(3) . . ?
C26 C24 H24 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P2 C27 H27 106.2 . . ?
C28 C27 P2 114.5(6) . . ?
C28 C27 H27 106.2 . . ?
C28 C27 C29 112.9(8) . . ?
C29 C27 P2 110.1(4) . . ?
C29 C27 H27 106.2 . . ?
P2 C27A H27A 108.2 . . ?
C28A C27A P2 112.8(5) . . ?
C28A C27A H27A 108.2 . . ?
C29 C27A P2 110.5(4) . . ?
C29 C27A H27A 108.2 . . ?
C29 C27A C28A 108.8(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
C27A C29 H29D 109.5 . . ?
C27A C29 H29E 109.5 . . ?
C27A C29 H29F 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
N1 B1 Rh1 88.1(2) . . ?
N1 B1 C1 103.4(3) . . ?
N1 B1 C7 109.5(3) . . ?
C1 B1 Rh1 113.7(3) . . ?
C7 B1 Rh1 111.4(3) . . ?
C7 B1 C1 123.9(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
Rh1 P1 C2 C1 9.8(3) . . . . ?
Rh1 P1 C2 C3 -170.1(3) . . . . ?
Rh1 P1 C18 C19 55.8(3) . . . . ?
Rh1 P1 C18 C20 -68.8(3) . . . . ?
Rh1 P1 C21 C22 -177.1(3) . . . . ?
Rh1 P1 C21 C23 -51.9(3) . . . . ?
Rh1 P2 C12 C7 -4.6(3) . . . . ?
Rh1 P2 C12 C11 -174.6(4) . . . . ?
Rh1 P2 C24 C25 43.5(3) . . . . ?
Rh1 P2 C24 C26 -81.7(4) . . . . ?
Rh1 P2 C27 C28 -160.0(8) . . . . ?
Rh1 P2 C27 C29 71.5(6) . . . . ?
Rh1 P2 C27A C28A -83.0(5) . . . . ?
Rh1 P2 C27A C29 39.0(6) . . . . ?
P1 C2 C3 C4 179.0(3) . . . . ?
N1 C13 C14 C15 -0.2(6) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C2 P1 C18 C19 -68.0(3) . . . . ?
C2 P1 C18 C20 167.3(3) . . . . ?
C2 P1 C21 C22 -62.3(4) . . . . ?
C2 P1 C21 C23 62.9(3) . . . . ?
C2 C1 C6 C5 -1.3(6) . . . . ?
C2 C1 B1 Rh1 6.3(5) . . . . ?
C2 C1 B1 N1 -87.6(4) . . . . ?
C2 C1 B1 C7 147.3(4) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
C6 C1 C2 P1 -178.1(3) . . . . ?
C6 C1 C2 C3 1.8(6) . . . . ?
C6 C1 B1 Rh1 173.2(3) . . . . ?
C6 C1 B1 N1 79.3(4) . . . . ?
C6 C1 B1 C7 -45.8(6) . . . . ?
C7 C8 C9 C10 -1.6(9) . . . . ?
C8 C7 C12 P2 -163.0(3) . . . . ?
C8 C7 C12 C11 7.1(6) . . . . ?
C8 C7 B1 Rh1 155.1(4) . . . . ?
C8 C7 B1 N1 -109.1(5) . . . . ?
C8 C7 B1 C1 13.3(7) . . . . ?
C8 C9 C10 C11 5.0(9) . . . . ?
C9 C10 C11 C12 -2.3(8) . . . . ?
C10 C11 C12 P2 165.4(4) . . . . ?
C10 C11 C12 C7 -4.0(7) . . . . ?
C12 P2 C24 C25 165.4(3) . . . . ?
C12 P2 C24 C26 40.3(4) . . . . ?
C12 P2 C27 C28 86.5(8) . . . . ?
C12 P2 C27 C29 -42.1(7) . . . . ?
C12 P2 C27A C28A 166.6(5) . . . . ?
C12 P2 C27A C29 -71.3(5) . . . . ?
C12 C7 C8 C9 -4.4(7) . . . . ?
C12 C7 B1 Rh1 -32.8(5) . . . . ?
C12 C7 B1 N1 63.0(5) . . . . ?
C12 C7 B1 C1 -174.6(4) . . . . ?
C13 N1 C17 Rh1 -176.8(3) . . . . ?
C13 N1 C17 C16 1.5(5) . . . . ?
C13 N1 B1 Rh1 179.1(4) . . . . ?
C13 N1 B1 C1 -67.0(5) . . . . ?
C13 N1 B1 C7 66.9(6) . . . . ?
C13 C14 C15 C16 1.5(6) . . . . ?
C14 C15 C16 C17 -1.3(6) . . . . ?
C15 C16 C17 Rh1 177.7(3) . . . . ?
C15 C16 C17 N1 -0.1(5) . . . . ?
C17 N1 C13 C14 -1.4(6) . . . . ?
C17 N1 B1 Rh1 -6.3(3) . . . . ?
C17 N1 B1 C1 107.7(3) . . . . ?
C17 N1 B1 C7 -118.4(3) . . . . ?
C18 P1 C2 C1 143.8(3) . . . . ?
C18 P1 C2 C3 -36.1(4) . . . . ?
C18 P1 C21 C22 47.6(4) . . . . ?
C18 P1 C21 C23 172.9(3) . . . . ?
C21 P1 C2 C1 -107.1(3) . . . . ?
C21 P1 C2 C3 73.0(4) . . . . ?
C21 P1 C18 C19 -177.2(3) . . . . ?
C21 P1 C18 C20 58.2(3) . . . . ?
C24 P2 C12 C7 -135.7(3) . . . . ?
C24 P2 C12 C11 54.3(4) . . . . ?
C24 P2 C27 C28 -28.4(9) . . . . ?
C24 P2 C27 C29 -156.9(5) . . . . ?
C24 P2 C27A C28A 57.1(6) . . . . ?
C24 P2 C27A C29 179.2(4) . . . . ?
C27 P2 C12 C7 111.7(4) . . . . ?
C27 P2 C12 C11 -58.3(5) . . . . ?
C27 P2 C24 C25 -81.0(5) . . . . ?
C27 P2 C24 C26 153.8(5) . . . . ?
C27A P2 C12 C7 120.6(4) . . . . ?
C27A P2 C12 C11 -49.5(4) . . . . ?
C27A P2 C24 C25 -97.5(4) . . . . ?
C27A P2 C24 C26 137.3(4) . . . . ?
B1 N1 C13 C14 172.2(4) . . . . ?
B1 N1 C17 Rh1 7.6(3) . . . . ?
B1 N1 C17 C16 -174.0(3) . . . . ?
B1 C1 C2 P1 -10.7(5) . . . . ?
B1 C1 C2 C3 169.2(4) . . . . ?
B1 C1 C6 C5 -168.5(4) . . . . ?
B1 C7 C8 C9 167.8(5) . . . . ?
B1 C7 C12 P2 24.2(5) . . . . ?
B1 C7 C12 C11 -165.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_yhc228
_database_code_depnum_ccdc_archive 'CCDC 2014205'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas AM University
United States of America
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_audit_creation_date             2020-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H43 B Ir N P2, 0.5(C7 H8)'
_chemical_formula_sum            'C36.50 H47 B Ir N P2'
_chemical_formula_weight         764.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8373(4)
_cell_length_b                   17.7095(6)
_cell_length_c                   18.0512(6)
_cell_angle_alpha                117.239(2)
_cell_angle_beta                 90.452(2)
_cell_angle_gamma                92.091(2)
_cell_volume                     3361.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      33.995
_cell_measurement_theta_min      2.670
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.221
_exptl_absorpt_coefficient_mu    4.094
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1055 before and 0.0571 after correction. The Ratio of minimum to maximum transmission is 0.5321. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.528
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.046
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            149950
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.269
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13528
_reflns_number_total             15415
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_data_collection       ?
_computing_data_reduction        
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         15415
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0183
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²+3.7637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0411
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All Ir(H) groups
2. Restrained distances
 P4-C64A \\sim P4-C64
 with sigma of 0.02
 C65A-C64A \\sim C66-C64 \\sim C66A-C64A \\sim C65-C64
 with sigma of 0.02
 C65-C66 \\sim C65A-C66A
 with sigma of 0.02
 P4-C65 \\sim P4-C66 \\sim P4-C65A \\sim P4-C66A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P4 \\sim C64 \\sim C65 \\sim C66 \\sim C64A \\sim C65A \\sim C66A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C66A) = Uanis(C65)
Uanis(C65A) = Uanis(C66)
4. Rigid body (RIGU) restrains
 P4, C64, C65, C66, C64A, C65A, C66A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C64A)=Sof(H64A)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C66A)=
 Sof(H66D)=Sof(H66E)=Sof(H66F)=1-FVAR(1)
 Sof(C64)=Sof(H64)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C66)=Sof(H66A)=
 Sof(H66B)=Sof(H66C)=FVAR(1)
6.a Riding coordinates:
 Ir1(H), Ir2(HA)
6.b Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C28(H28), C31(H31), C55(H55), C58(H58), C61(H61),
 C64(H64), C64A(H64A)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C35(H35), C36(H36), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C51(H51), C52(H52), C53(H53), C54(H54), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S),
  C6S(H6S)
6.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C65A(H65D,H65E,H65F), C66A(H66D,H66E,H66F),
 C7S(H7SA,H7SB,H7SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.029
;
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
Ir1 Ir 0.84531(2) 0.68332(2) 0.25412(2) 0.01095(2) Uani 1 1 d . . . . .
H H 0.894332 0.738945 0.225106 0.016 Uiso 1 1 d R . . . .
P1 P 0.74024(5) 0.64249(3) 0.13476(3) 0.01269(11) Uani 1 1 d . . . . .
P2 P 0.92769(5) 0.77089(4) 0.37968(4) 0.01410(11) Uani 1 1 d . . . . .
B1 B 0.6844(2) 0.72356(15) 0.31706(15) 0.0124(5) Uani 1 1 d . . . . .
N1 N 0.66450(15) 0.63189(11) 0.31365(11) 0.0113(3) Uani 1 1 d . . . . .
C1 C 0.76516(18) 0.59793(13) 0.28418(13) 0.0129(4) Uani 1 1 d . . . . .
C2 C 0.7828(2) 0.51528(14) 0.27723(14) 0.0161(4) Uani 1 1 d . . . . .
H2 H 0.852889 0.489717 0.257944 0.019 Uiso 1 1 calc R . . . .
C3 C 0.7009(2) 0.47285(14) 0.29777(14) 0.0175(5) Uani 1 1 d . . . . .
H3 H 0.714328 0.418012 0.292347 0.021 Uiso 1 1 calc R . . . .
C4 C 0.59488(19) 0.50996(13) 0.32743(14) 0.0143(4) Uani 1 1 d . . . . .
C5 C 0.57796(19) 0.59171(13) 0.33450(13) 0.0131(4) Uani 1 1 d . . . . .
C6 C 0.5077(2) 0.46878(14) 0.35002(15) 0.0194(5) Uani 1 1 d . . . . .
H6 H 0.518811 0.414444 0.346609 0.023 Uiso 1 1 calc R . . . .
C7 C 0.4068(2) 0.50670(15) 0.37688(15) 0.0200(5) Uani 1 1 d . . . . .
H7 H 0.349025 0.479237 0.393254 0.024 Uiso 1 1 calc R . . . .
C8 C 0.3890(2) 0.58626(14) 0.38019(14) 0.0179(5) Uani 1 1 d . . . . .
H8 H 0.317849 0.611120 0.396788 0.022 Uiso 1 1 calc R . . . .
C9 C 0.47314(19) 0.62868(13) 0.35971(14) 0.0144(4) Uani 1 1 d . . . . .
H9 H 0.460310 0.682611 0.362633 0.017 Uiso 1 1 calc R . . . .
C10 C 0.60895(19) 0.69782(13) 0.17047(14) 0.0149(4) Uani 1 1 d . . . . .
C11 C 0.5306(2) 0.70499(15) 0.11567(15) 0.0197(5) Uani 1 1 d . . . . .
H11 H 0.540119 0.674447 0.057219 0.024 Uiso 1 1 calc R . . . .
C12 C 0.4394(2) 0.75635(16) 0.14622(16) 0.0231(5) Uani 1 1 d . . . . .
H12 H 0.385823 0.760663 0.109001 0.028 Uiso 1 1 calc R . . . .
C13 C 0.4270(2) 0.80133(15) 0.23157(16) 0.0214(5) Uani 1 1 d . . . . .
H13 H 0.366285 0.838326 0.253113 0.026 Uiso 1 1 calc R . . . .
C14 C 0.50321(19) 0.79248(14) 0.28583(15) 0.0173(5) Uani 1 1 d . . . . .
H14 H 0.492474 0.823178 0.344122 0.021 Uiso 1 1 calc R . . . .
C15 C 0.59585(18) 0.73955(13) 0.25734(14) 0.0127(4) Uani 1 1 d . . . . .
C16 C 0.81278(19) 0.82370(14) 0.44722(14) 0.0156(4) Uani 1 1 d . . . . .
C17 C 0.70253(18) 0.79462(13) 0.41384(13) 0.0124(4) Uani 1 1 d . . . . .
C18 C 0.6146(2) 0.82735(13) 0.47035(14) 0.0159(4) Uani 1 1 d . . . . .
H18 H 0.538990 0.808116 0.451177 0.019 Uiso 1 1 calc R . . . .
C19 C 0.6341(2) 0.88667(14) 0.55308(15) 0.0190(5) Uani 1 1 d . . . . .
H19 H 0.572274 0.907125 0.589152 0.023 Uiso 1 1 calc R . . . .
C20 C 0.7430(2) 0.91614(15) 0.58327(15) 0.0213(5) Uani 1 1 d . . . . .
H20 H 0.756368 0.957843 0.639452 0.026 Uiso 1 1 calc R . . . .
C21 C 0.8322(2) 0.88384(15) 0.53020(15) 0.0213(5) Uani 1 1 d . . . . .
H21 H 0.907472 0.902869 0.550544 0.026 Uiso 1 1 calc R . . . .
C22 C 0.6960(2) 0.52917(14) 0.06479(14) 0.0186(5) Uani 1 1 d . . . . .
H22 H 0.677251 0.523977 0.008490 0.022 Uiso 1 1 calc R . . . .
C23 C 0.5907(2) 0.50035(16) 0.09540(17) 0.0257(5) Uani 1 1 d . . . . .
H23A H 0.605405 0.508275 0.152076 0.039 Uiso 1 1 calc GR . . . .
H23B H 0.572381 0.440126 0.058270 0.039 Uiso 1 1 calc GR . . . .
H23C H 0.527021 0.534187 0.095467 0.039 Uiso 1 1 calc GR . . . .
C24 C 0.7928(2) 0.47037(15) 0.05525(16) 0.0263(6) Uani 1 1 d . . . . .
H24A H 0.859170 0.488230 0.034117 0.040 Uiso 1 1 calc GR . . . .
H24B H 0.769100 0.411765 0.015990 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.811880 0.473556 0.109564 0.040 Uiso 1 1 calc GR . . . .
C25 C 0.7925(2) 0.67896(15) 0.05885(14) 0.0191(5) Uani 1 1 d . . . . .
H25 H 0.741244 0.652560 0.008283 0.023 Uiso 1 1 calc R . . . .
C26 C 0.9119(2) 0.64929(17) 0.03182(17) 0.0291(6) Uani 1 1 d . . . . .
H26A H 0.963804 0.674168 0.080455 0.044 Uiso 1 1 calc GR . . . .
H26B H 0.936699 0.667563 -0.009368 0.044 Uiso 1 1 calc GR . . . .
H26C H 0.911583 0.587149 0.007049 0.044 Uiso 1 1 calc GR . . . .
C27 C 0.7917(2) 0.77561(15) 0.09310(16) 0.0220(5) Uani 1 1 d . . . . .
H27A H 0.715600 0.794791 0.111493 0.033 Uiso 1 1 calc GR . . . .
H27B H 0.813362 0.791001 0.049305 0.033 Uiso 1 1 calc GR . . . .
H27C H 0.845525 0.802894 0.140410 0.033 Uiso 1 1 calc GR . . . .
C28 C 1.0041(2) 0.72860(15) 0.44264(15) 0.0201(5) Uani 1 1 d . . . . .
H28 H 1.046541 0.777006 0.489438 0.024 Uiso 1 1 calc R . . . .
C29 C 0.9213(2) 0.68758(18) 0.47967(17) 0.0269(6) Uani 1 1 d . . . . .
H29A H 0.872047 0.730733 0.518233 0.040 Uiso 1 1 calc GR . . . .
H29B H 0.963605 0.663133 0.509772 0.040 Uiso 1 1 calc GR . . . .
H29C H 0.875183 0.642588 0.434740 0.040 Uiso 1 1 calc GR . . . .
C30 C 1.0884(2) 0.66287(17) 0.39063(18) 0.0283(6) Uani 1 1 d . . . . .
H30A H 1.047674 0.613765 0.345950 0.042 Uiso 1 1 calc GR . . . .
H30B H 1.129773 0.644403 0.426291 0.042 Uiso 1 1 calc GR . . . .
H30C H 1.141875 0.688248 0.366282 0.042 Uiso 1 1 calc GR . . . .
C31 C 1.0222(2) 0.85997(15) 0.38558(15) 0.0206(5) Uani 1 1 d . . . . .
H31 H 1.059978 0.888412 0.442066 0.025 Uiso 1 1 calc R . . . .
C32 C 1.1135(2) 0.82952(16) 0.32030(16) 0.0228(5) Uani 1 1 d . . . . .
H32A H 1.157969 0.787378 0.327077 0.034 Uiso 1 1 calc GR . . . .
H32B H 1.163267 0.877983 0.327462 0.034 Uiso 1 1 calc GR . . . .
H32C H 1.077938 0.803664 0.264431 0.034 Uiso 1 1 calc GR . . . .
C33 C 0.9525(2) 0.92557(15) 0.37425(18) 0.0281(6) Uani 1 1 d . . . . .
H33A H 0.903328 0.896591 0.324356 0.042 Uiso 1 1 calc GR . . . .
H33B H 1.003622 0.966947 0.367968 0.042 Uiso 1 1 calc GR . . . .
H33C H 0.906161 0.955055 0.423178 0.042 Uiso 1 1 calc GR . . . .
Ir2 Ir 0.66739(2) 0.13862(2) 0.16497(2) 0.01273(2) Uani 1 1 d . . . . .
HA H 0.666090 0.173975 0.108478 0.019 Uiso 1 1 d R . . . .
P3 P 0.47935(5) 0.15253(3) 0.15120(4) 0.01416(11) Uani 1 1 d . . . . .
P4 P 0.85274(5) 0.18081(4) 0.19771(4) 0.01819(12) Uani 1 1 d D U . . .
B2 B 0.6430(2) 0.21488(15) 0.30005(15) 0.0142(5) Uani 1 1 d . . . . .
N2 N 0.66230(16) 0.13324(11) 0.31346(12) 0.0144(4) Uani 1 1 d . . . . .
C34 C 0.66457(19) 0.07412(14) 0.23330(14) 0.0163(4) Uani 1 1 d . . . . .
C35 C 0.6705(2) -0.01296(14) 0.21774(15) 0.0190(5) Uani 1 1 d . . . . .
H35 H 0.673225 -0.056765 0.162021 0.023 Uiso 1 1 calc R . . . .
C36 C 0.6723(2) -0.03317(14) 0.28164(15) 0.0197(5) Uani 1 1 d . . . . .
H36 H 0.673208 -0.091162 0.270018 0.024 Uiso 1 1 calc R . . . .
C37 C 0.67275(19) 0.03127(14) 0.36596(15) 0.0165(4) Uani 1 1 d . . . . .
C38 C 0.67063(19) 0.11708(14) 0.38081(14) 0.0146(4) Uani 1 1 d . . . . .
C39 C 0.6754(2) 0.01408(15) 0.43496(16) 0.0208(5) Uani 1 1 d . . . . .
H39 H 0.673918 -0.043135 0.426079 0.025 Uiso 1 1 calc R . . . .
C40 C 0.6800(2) 0.07905(16) 0.51448(16) 0.0209(5) Uani 1 1 d . . . . .
H40 H 0.680442 0.066773 0.560496 0.025 Uiso 1 1 calc R . . . .
C41 C 0.68415(19) 0.16400(15) 0.52834(15) 0.0184(5) Uani 1 1 d . . . . .
H41 H 0.690302 0.208699 0.583761 0.022 Uiso 1 1 calc R . . . .
C42 C 0.67942(19) 0.18318(14) 0.46280(14) 0.0163(4) Uani 1 1 d . . . . .
H42 H 0.682070 0.240770 0.472844 0.020 Uiso 1 1 calc R . . . .
C43 C 0.4318(2) 0.22026(13) 0.25571(14) 0.0158(4) Uani 1 1 d . . . . .
C44 C 0.3208(2) 0.24658(15) 0.27208(15) 0.0210(5) Uani 1 1 d . . . . .
H44 H 0.268549 0.233161 0.227113 0.025 Uiso 1 1 calc R . . . .
C45 C 0.2864(2) 0.29220(16) 0.35359(16) 0.0235(5) Uani 1 1 d . . . . .
H45 H 0.211099 0.310450 0.364573 0.028 Uiso 1 1 calc R . . . .
C46 C 0.3629(2) 0.31077(15) 0.41866(15) 0.0216(5) Uani 1 1 d . . . . .
H46 H 0.339630 0.340408 0.474667 0.026 Uiso 1 1 calc R . . . .
C47 C 0.4734(2) 0.28613(14) 0.40209(14) 0.0175(5) Uani 1 1 d . . . . .
H47 H 0.524708 0.299706 0.447634 0.021 Uiso 1 1 calc R . . . .
C48 C 0.5129(2) 0.24172(13) 0.32037(14) 0.0148(4) Uani 1 1 d . . . . .
C49 C 0.8466(2) 0.27656(14) 0.29772(14) 0.0169(5) Uani 1 1 d . . . . .
C50 C 0.7435(2) 0.28791(13) 0.33932(14) 0.0153(4) Uani 1 1 d . . . . .
C51 C 0.7354(2) 0.36421(14) 0.41324(14) 0.0168(5) Uani 1 1 d . . . . .
H51 H 0.667650 0.374088 0.443490 0.020 Uiso 1 1 calc R . . . .
C52 C 0.8237(2) 0.42587(14) 0.44359(15) 0.0202(5) Uani 1 1 d . . . . .
H52 H 0.815051 0.477062 0.493376 0.024 Uiso 1 1 calc R . . . .
C53 C 0.9235(2) 0.41268(15) 0.40153(15) 0.0218(5) Uani 1 1 d . . . . .
H53 H 0.983656 0.454673 0.422124 0.026 Uiso 1 1 calc R . . . .
C54 C 0.9356(2) 0.33765(15) 0.32886(15) 0.0208(5) Uani 1 1 d . . . . .
H54 H 1.004793 0.327870 0.300230 0.025 Uiso 1 1 calc R . . . .
C55 C 0.3830(2) 0.05530(15) 0.10860(16) 0.0224(5) Uani 1 1 d . . . . .
H55 H 0.420819 0.011869 0.058716 0.027 Uiso 1 1 calc R . . . .
C56 C 0.3753(2) 0.01913(17) 0.17052(19) 0.0319(6) Uani 1 1 d . . . . .
H56A H 0.451654 0.012567 0.187530 0.048 Uiso 1 1 calc GR . . . .
H56B H 0.334485 -0.036403 0.144249 0.048 Uiso 1 1 calc GR . . . .
H56C H 0.334836 0.057951 0.219599 0.048 Uiso 1 1 calc GR . . . .
C57 C 0.2638(2) 0.06239(18) 0.0783(2) 0.0354(7) Uani 1 1 d . . . . .
H57A H 0.221658 0.102566 0.125614 0.053 Uiso 1 1 calc GR . . . .
H57B H 0.224057 0.006446 0.053904 0.053 Uiso 1 1 calc GR . . . .
H57C H 0.269866 0.082671 0.036247 0.053 Uiso 1 1 calc GR . . . .
C58 C 0.4372(2) 0.20694(15) 0.08959(14) 0.0190(5) Uani 1 1 d . . . . .
H58 H 0.353164 0.210904 0.091685 0.023 Uiso 1 1 calc R . . . .
C59 C 0.4681(2) 0.15444(16) -0.00145(15) 0.0258(5) Uani 1 1 d . . . . .
H59A H 0.550373 0.150581 -0.005299 0.039 Uiso 1 1 calc GR . . . .
H59B H 0.441070 0.181849 -0.034277 0.039 Uiso 1 1 calc GR . . . .
H59C H 0.432520 0.097212 -0.023181 0.039 Uiso 1 1 calc GR . . . .
C60 C 0.4898(2) 0.29715(15) 0.12484(16) 0.0240(5) Uani 1 1 d . . . . .
H60A H 0.469296 0.329684 0.183248 0.036 Uiso 1 1 calc GR . . . .
H60B H 0.461424 0.324789 0.092597 0.036 Uiso 1 1 calc GR . . . .
H60C H 0.572228 0.294845 0.121281 0.036 Uiso 1 1 calc GR . . . .
C61 C 0.9324(2) 0.21923(17) 0.13201(17) 0.0306(6) Uani 1 1 d . . . . .
H61 H 1.009347 0.239700 0.158507 0.037 Uiso 1 1 calc R . . . .
C62 C 0.8780(3) 0.29350(18) 0.12794(19) 0.0371(7) Uani 1 1 d . . . . .
H62A H 0.803177 0.275023 0.100488 0.056 Uiso 1 1 calc GR . . . .
H62B H 0.925550 0.314072 0.096145 0.056 Uiso 1 1 calc GR . . . .
H62C H 0.870090 0.339410 0.184541 0.056 Uiso 1 1 calc GR . . . .
C63 C 0.9483(3) 0.1486(2) 0.0438(2) 0.0504(9) Uani 1 1 d . . . . .
H63A H 0.987816 0.102259 0.046583 0.076 Uiso 1 1 calc GR . . . .
H63B H 0.992992 0.171188 0.012357 0.076 Uiso 1 1 calc GR . . . .
H63C H 0.874174 0.127082 0.016006 0.076 Uiso 1 1 calc GR . . . .
C64 C 0.9650(3) 0.1175(2) 0.2124(2) 0.0217(8) Uani 0.767(5) 1 d D U P A 1
H64 H 1.040049 0.141570 0.206302 0.026 Uiso 0.767(5) 1 calc R . P A 1
C65 C 0.9535(4) 0.0240(2) 0.1459(3) 0.0314(11) Uani 0.767(5) 1 d D U P A 1
H65A H 0.880837 -0.001098 0.151378 0.047 Uiso 0.767(5) 1 calc GR . P A 1
H65B H 1.015241 -0.007372 0.153576 0.047 Uiso 0.767(5) 1 calc GR . P A 1
H65C H 0.957069 0.020761 0.090290 0.047 Uiso 0.767(5) 1 calc GR . P A 1
C66 C 0.9625(3) 0.1220(2) 0.2989(2) 0.0291(8) Uani 0.767(5) 1 d D U P A 1
H66A H 0.972626 0.181336 0.341486 0.044 Uiso 0.767(5) 1 calc GR . P A 1
H66B H 1.023654 0.089070 0.304788 0.044 Uiso 0.767(5) 1 calc GR . P A 1
H66C H 0.889609 0.098293 0.305991 0.044 Uiso 0.767(5) 1 calc GR . P A 1
C64A C 0.9273(10) 0.1086(6) 0.2362(8) 0.020(3) Uani 0.233(5) 1 d D U P A 2
H64A H 0.877793 0.105632 0.279538 0.024 Uiso 0.233(5) 1 calc R . P A 2
C65A C 1.0415(9) 0.1428(7) 0.2782(7) 0.0291(8) Uani 0.233(5) 1 d D U P A 2
H65D H 1.087131 0.161225 0.243876 0.044 Uiso 0.233(5) 1 calc GR . P A 2
H65E H 1.079766 0.098205 0.285100 0.044 Uiso 0.233(5) 1 calc GR . P A 2
H65F H 1.031689 0.191303 0.333014 0.044 Uiso 0.233(5) 1 calc GR . P A 2
C66A C 0.9318(15) 0.0179(7) 0.1668(9) 0.0314(11) Uani 0.233(5) 1 d D U P A 2
H66D H 0.862019 0.002747 0.132529 0.047 Uiso 0.233(5) 1 calc GR . P A 2
H66E H 0.939365 -0.021106 0.191205 0.047 Uiso 0.233(5) 1 calc GR . P A 2
H66F H 0.996783 0.013573 0.132042 0.047 Uiso 0.233(5) 1 calc GR . P A 2
C1S C 0.1902(2) 0.46862(15) 0.18237(15) 0.0224(5) Uani 1 1 d . . . . .
C2S C 0.0874(2) 0.50156(16) 0.17633(16) 0.0270(6) Uani 1 1 d . . . . .
H2S H 0.018748 0.472507 0.177176 0.032 Uiso 1 1 calc R . . . .
C3S C 0.0837(3) 0.57601(17) 0.16909(17) 0.0308(6) Uani 1 1 d . . . . .
H3S H 0.012922 0.597724 0.165257 0.037 Uiso 1 1 calc R . . . .
C4S C 0.1831(3) 0.61877(17) 0.16744(16) 0.0304(6) Uani 1 1 d . . . . .
H4S H 0.180746 0.669551 0.161971 0.036 Uiso 1 1 calc R . . . .
C5S C 0.2859(2) 0.58714(16) 0.17381(16) 0.0281(6) Uani 1 1 d . . . . .
H5S H 0.354356 0.616685 0.173466 0.034 Uiso 1 1 calc R . . . .
C6S C 0.2892(2) 0.51223(16) 0.18070(15) 0.0234(5) Uani 1 1 d . . . . .
H6S H 0.360162 0.490582 0.184315 0.028 Uiso 1 1 calc R . . . .
C7S C 0.1946(2) 0.38751(18) 0.1896(2) 0.0328(6) Uani 1 1 d . . . . .
H7SA H 0.189459 0.338856 0.133891 0.049 Uiso 1 1 calc GR . . . .
H7SB H 0.131168 0.383699 0.222529 0.049 Uiso 1 1 calc GR . . . .
H7SC H 0.266012 0.387099 0.217266 0.049 Uiso 1 1 calc GR . . . .


_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
Ir1 H 1.4200 . ?
Ir1 P1 2.2755(6) . ?
Ir1 P2 2.2650(6) . ?
Ir1 B1 2.195(2) . ?
Ir1 C1 2.034(2) . ?
P1 C10 1.827(2) . ?
P1 C22 1.868(2) . ?
P1 C25 1.863(2) . ?
P2 C16 1.813(2) . ?
P2 C28 1.866(2) . ?
P2 C31 1.862(2) . ?
B1 N1 1.605(3) . ?
B1 C15 1.620(3) . ?
B1 C17 1.626(3) . ?
N1 C1 1.354(3) . ?
N1 C5 1.377(3) . ?
C1 C2 1.434(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.429(3) . ?
C4 C5 1.416(3) . ?
C4 C6 1.410(3) . ?
C5 C9 1.404(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.407(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(3) . ?
C10 C15 1.407(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.410(3) . ?
C16 C17 1.409(3) . ?
C16 C21 1.395(3) . ?
C17 C18 1.407(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(3) . ?
C21 H21 0.9500 . ?
C22 H22 1.0000 . ?
C22 C23 1.530(4) . ?
C22 C24 1.534(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.530(4) . ?
C25 C27 1.531(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.529(4) . ?
C28 C30 1.527(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.526(3) . ?
C31 C33 1.535(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Ir2 HA 1.4203 . ?
Ir2 P3 2.2725(6) . ?
Ir2 P4 2.2753(6) . ?
Ir2 B2 2.209(2) . ?
Ir2 C34 2.029(2) . ?
P3 C43 1.819(2) . ?
P3 C55 1.867(2) . ?
P3 C58 1.850(2) . ?
P4 C49 1.830(2) . ?
P4 C61 1.862(3) . ?
P4 C64 1.862(4) . ?
P4 C64A 1.946(11) . ?
B2 N2 1.595(3) . ?
B2 C48 1.623(3) . ?
B2 C50 1.621(3) . ?
N2 C34 1.344(3) . ?
N2 C38 1.374(3) . ?
C34 C35 1.440(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.355(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.424(3) . ?
C37 C38 1.418(3) . ?
C37 C39 1.411(3) . ?
C38 C42 1.405(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.367(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.407(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.373(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.399(3) . ?
C43 C48 1.406(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.410(3) . ?
C49 C50 1.410(3) . ?
C49 C54 1.396(3) . ?
C50 C51 1.406(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.394(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(3) . ?
C54 H54 0.9500 . ?
C55 H55 1.0000 . ?
C55 C56 1.523(4) . ?
C55 C57 1.539(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.528(3) . ?
C58 C60 1.528(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.517(4) . ?
C61 C63 1.527(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 1.0000 . ?
C64 C65 1.538(5) . ?
C64 C66 1.529(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C64A H64A 1.0000 . ?
C64A C65A 1.508(11) . ?
C64A C66A 1.522(12) . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C1S C2S 1.393(4) . ?
C1S C6S 1.388(4) . ?
C1S C7S 1.504(3) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.385(4) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.383(4) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.384(4) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.390(4) . ?
C6S H6S 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 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
P1 Ir1 H 80.1 . . ?
P2 Ir1 H 86.8 . . ?
P2 Ir1 P1 158.74(2) . . ?
B1 Ir1 H 114.6 . . ?
B1 Ir1 P1 84.88(7) . . ?
B1 Ir1 P2 85.56(7) . . ?
C1 Ir1 H 173.9 . . ?
C1 Ir1 P1 93.86(6) . . ?
C1 Ir1 P2 99.20(6) . . ?
C1 Ir1 B1 64.93(8) . . ?
C10 P1 Ir1 103.90(7) . . ?
C10 P1 C22 105.57(11) . . ?
C10 P1 C25 103.48(10) . . ?
C22 P1 Ir1 122.77(8) . . ?
C25 P1 Ir1 117.25(8) . . ?
C25 P1 C22 101.88(11) . . ?
C16 P2 Ir1 105.69(8) . . ?
C16 P2 C28 101.56(11) . . ?
C16 P2 C31 103.91(11) . . ?
C28 P2 Ir1 121.64(8) . . ?
C31 P2 Ir1 117.17(8) . . ?
C31 P2 C28 104.43(11) . . ?
N1 B1 Ir1 89.68(12) . . ?
N1 B1 C15 112.68(17) . . ?
N1 B1 C17 108.80(17) . . ?
C15 B1 Ir1 110.02(15) . . ?
C15 B1 C17 119.47(17) . . ?
C17 B1 Ir1 112.29(15) . . ?
C1 N1 B1 100.11(17) . . ?
C1 N1 C5 124.72(18) . . ?
C5 N1 B1 135.14(18) . . ?
N1 C1 Ir1 104.56(14) . . ?
N1 C1 C2 116.78(19) . . ?
C2 C1 Ir1 138.48(17) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.0(2) . . ?
C6 C4 C3 122.8(2) . . ?
C6 C4 C5 119.2(2) . . ?
N1 C5 C4 118.6(2) . . ?
N1 C5 C9 121.55(19) . . ?
C9 C5 C4 119.8(2) . . ?
C4 C6 H6 119.8 . . ?
C7 C6 C4 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C5 C9 H9 120.2 . . ?
C8 C9 C5 119.6(2) . . ?
C8 C9 H9 120.2 . . ?
C11 C10 P1 122.27(18) . . ?
C11 C10 C15 121.6(2) . . ?
C15 C10 P1 115.86(16) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.3(2) . . ?
C15 C14 H14 118.8 . . ?
C10 C15 B1 119.31(19) . . ?
C10 C15 C14 116.1(2) . . ?
C14 C15 B1 124.6(2) . . ?
C17 C16 P2 116.23(16) . . ?
C21 C16 P2 121.81(18) . . ?
C21 C16 C17 121.7(2) . . ?
C16 C17 B1 119.82(19) . . ?
C18 C17 B1 124.4(2) . . ?
C18 C17 C16 115.7(2) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.5(2) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.9(2) . . ?
C21 C20 H20 120.6 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.8(2) . . ?
C20 C21 H21 119.6 . . ?
P1 C22 H22 107.9 . . ?
C23 C22 P1 112.21(16) . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C24 109.9(2) . . ?
C24 C22 P1 110.90(17) . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 H25 107.9 . . ?
C26 C25 P1 110.85(16) . . ?
C26 C25 H25 107.9 . . ?
C26 C25 C27 109.4(2) . . ?
C27 C25 P1 112.71(16) . . ?
C27 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28 108.5 . . ?
C29 C28 P2 111.07(16) . . ?
C29 C28 H28 108.5 . . ?
C30 C28 P2 111.72(17) . . ?
C30 C28 H28 108.5 . . ?
C30 C28 C29 108.6(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P2 C31 H31 108.4 . . ?
C32 C31 P2 112.32(16) . . ?
C32 C31 H31 108.4 . . ?
C32 C31 C33 109.2(2) . . ?
C33 C31 P2 110.12(17) . . ?
C33 C31 H31 108.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P3 Ir2 HA 78.2 . . ?
P3 Ir2 P4 157.37(2) . . ?
P4 Ir2 HA 90.4 . . ?
B2 Ir2 HA 122.8 . . ?
B2 Ir2 P3 85.39(7) . . ?
B2 Ir2 P4 84.57(7) . . ?
C34 Ir2 HA 172.9 . . ?
C34 Ir2 P3 100.67(7) . . ?
C34 Ir2 P4 92.98(7) . . ?
C34 Ir2 B2 63.77(9) . . ?
C43 P3 Ir2 105.98(8) . . ?
C43 P3 C55 106.02(11) . . ?
C43 P3 C58 104.43(10) . . ?
C55 P3 Ir2 118.89(8) . . ?
C58 P3 Ir2 117.19(8) . . ?
C58 P3 C55 103.00(11) . . ?
C49 P4 Ir2 102.96(8) . . ?
C49 P4 C61 103.03(11) . . ?
C49 P4 C64 105.36(13) . . ?
C49 P4 C64A 98.6(3) . . ?
C61 P4 Ir2 118.69(10) . . ?
C61 P4 C64A 118.8(4) . . ?
C64 P4 Ir2 125.98(13) . . ?
C64 P4 C61 98.26(17) . . ?
C64A P4 Ir2 110.7(4) . . ?
N2 B2 Ir2 90.08(13) . . ?
N2 B2 C48 109.01(18) . . ?
N2 B2 C50 114.01(18) . . ?
C48 B2 Ir2 111.87(15) . . ?
C50 B2 Ir2 109.31(15) . . ?
C50 B2 C48 118.92(18) . . ?
C34 N2 B2 99.14(17) . . ?
C34 N2 C38 124.98(18) . . ?
C38 N2 B2 135.82(18) . . ?
N2 C34 Ir2 106.10(14) . . ?
N2 C34 C35 116.8(2) . . ?
C35 C34 Ir2 137.00(18) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.0(2) . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 117.9(2) . . ?
C39 C37 C36 123.5(2) . . ?
C39 C37 C38 118.7(2) . . ?
N2 C38 C37 118.4(2) . . ?
N2 C38 C42 121.61(19) . . ?
C42 C38 C37 120.0(2) . . ?
C37 C39 H39 119.7 . . ?
C40 C39 C37 120.6(2) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(2) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.9(2) . . ?
C42 C41 H41 119.6 . . ?
C38 C42 H42 120.2 . . ?
C41 C42 C38 119.6(2) . . ?
C41 C42 H42 120.2 . . ?
C44 C43 P3 122.84(18) . . ?
C44 C43 C48 121.5(2) . . ?
C48 C43 P3 115.59(17) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.3(2) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(2) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 118.7 . . ?
C46 C47 C48 122.7(2) . . ?
C48 C47 H47 118.7 . . ?
C43 C48 B2 120.9(2) . . ?
C43 C48 C47 115.9(2) . . ?
C47 C48 B2 123.2(2) . . ?
C50 C49 P4 115.98(17) . . ?
C54 C49 P4 122.33(18) . . ?
C54 C49 C50 121.6(2) . . ?
C49 C50 B2 119.38(19) . . ?
C51 C50 B2 124.3(2) . . ?
C51 C50 C49 116.3(2) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 C50 122.1(2) . . ?
C52 C51 H51 118.9 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.1(2) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.6(2) . . ?
C54 C53 H53 120.2 . . ?
C49 C54 H54 119.9 . . ?
C53 C54 C49 120.3(2) . . ?
C53 C54 H54 119.9 . . ?
P3 C55 H55 106.1 . . ?
C56 C55 P3 110.16(18) . . ?
C56 C55 H55 106.1 . . ?
C56 C55 C57 110.1(2) . . ?
C57 C55 P3 117.56(18) . . ?
C57 C55 H55 106.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
P3 C58 H58 107.9 . . ?
C59 C58 P3 110.04(16) . . ?
C59 C58 H58 107.9 . . ?
C59 C58 C60 110.7(2) . . ?
C60 C58 P3 112.24(16) . . ?
C60 C58 H58 107.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
P4 C61 H61 107.4 . . ?
C62 C61 P4 112.41(18) . . ?
C62 C61 H61 107.4 . . ?
C62 C61 C63 109.7(3) . . ?
C63 C61 P4 112.4(2) . . ?
C63 C61 H61 107.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
P4 C64 H64 108.2 . . ?
C65 C64 P4 111.1(3) . . ?
C65 C64 H64 108.2 . . ?
C66 C64 P4 111.8(3) . . ?
C66 C64 H64 108.2 . . ?
C66 C64 C65 109.2(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
P4 C64A H64A 106.1 . . ?
C65A C64A P4 114.7(8) . . ?
C65A C64A H64A 106.1 . . ?
C65A C64A C66A 111.9(10) . . ?
C66A C64A P4 111.2(8) . . ?
C66A C64A H64A 106.1 . . ?
C64A C65A H65D 109.5 . . ?
C64A C65A H65E 109.5 . . ?
C64A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C64A C66A H66D 109.5 . . ?
C64A C66A H66E 109.5 . . ?
C64A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C2S C1S C7S 121.2(2) . . ?
C6S C1S C2S 118.3(2) . . ?
C6S C1S C7S 120.5(2) . . ?
C1S C2S H2S 119.5 . . ?
C3S C2S C1S 121.0(3) . . ?
C3S C2S H2S 119.5 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S C2S 120.1(3) . . ?
C4S C3S H3S 120.0 . . ?
C3S C4S H4S 120.2 . . ?
C3S C4S C5S 119.6(2) . . ?
C5S C4S H4S 120.2 . . ?
C4S C5S H5S 119.9 . . ?
C4S C5S C6S 120.1(3) . . ?
C6S C5S H5S 119.9 . . ?
C1S C6S C5S 120.9(2) . . ?
C1S C6S H6S 119.6 . . ?
C5S C6S H6S 119.6 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 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
Ir1 P1 C10 C11 165.83(17) . . . . ?
Ir1 P1 C10 C15 -8.61(17) . . . . ?
Ir1 P1 C22 C23 82.02(18) . . . . ?
Ir1 P1 C22 C24 -41.4(2) . . . . ?
Ir1 P1 C25 C26 57.82(19) . . . . ?
Ir1 P1 C25 C27 -65.23(19) . . . . ?
Ir1 P2 C16 C17 6.93(18) . . . . ?
Ir1 P2 C16 C21 -179.16(18) . . . . ?
Ir1 P2 C28 C29 -72.06(19) . . . . ?
Ir1 P2 C28 C30 49.3(2) . . . . ?
Ir1 P2 C31 C32 -53.08(19) . . . . ?
Ir1 P2 C31 C33 68.79(19) . . . . ?
Ir1 B1 N1 C1 6.97(15) . . . . ?
Ir1 B1 N1 C5 -174.9(2) . . . . ?
Ir1 B1 C15 C10 24.4(2) . . . . ?
Ir1 B1 C15 C14 -156.51(18) . . . . ?
Ir1 B1 C17 C16 0.8(2) . . . . ?
Ir1 B1 C17 C18 -175.50(16) . . . . ?
Ir1 C1 C2 C3 -172.80(19) . . . . ?
P1 C10 C11 C12 -171.83(18) . . . . ?
P1 C10 C15 B1 -9.8(3) . . . . ?
P1 C10 C15 C14 171.01(16) . . . . ?
P2 C16 C17 B1 -5.3(3) . . . . ?
P2 C16 C17 C18 171.29(15) . . . . ?
P2 C16 C21 C20 -172.50(19) . . . . ?
B1 N1 C1 Ir1 -7.78(16) . . . . ?
B1 N1 C1 C2 176.23(19) . . . . ?
B1 N1 C5 C4 -175.8(2) . . . . ?
B1 N1 C5 C9 6.3(4) . . . . ?
B1 C17 C18 C19 178.5(2) . . . . ?
N1 B1 C15 C10 -74.0(2) . . . . ?
N1 B1 C15 C14 105.1(2) . . . . ?
N1 B1 C17 C16 98.4(2) . . . . ?
N1 B1 C17 C18 -77.8(2) . . . . ?
N1 C1 C2 C3 1.3(3) . . . . ?
N1 C5 C9 C8 -179.9(2) . . . . ?
C1 N1 C5 C4 2.0(3) . . . . ?
C1 N1 C5 C9 -175.9(2) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C2 C3 C4 C6 -179.6(2) . . . . ?
C3 C4 C5 N1 -0.8(3) . . . . ?
C3 C4 C5 C9 177.1(2) . . . . ?
C3 C4 C6 C7 -179.0(2) . . . . ?
C4 C5 C9 C8 2.3(3) . . . . ?
C4 C6 C7 C8 1.5(4) . . . . ?
C5 N1 C1 Ir1 173.80(16) . . . . ?
C5 N1 C1 C2 -2.2(3) . . . . ?
C5 C4 C6 C7 1.3(3) . . . . ?
C6 C4 C5 N1 178.9(2) . . . . ?
C6 C4 C5 C9 -3.2(3) . . . . ?
C6 C7 C8 C9 -2.4(4) . . . . ?
C7 C8 C9 C5 0.5(3) . . . . ?
C10 P1 C22 C23 -36.39(19) . . . . ?
C10 P1 C22 C24 -159.77(17) . . . . ?
C10 P1 C25 C26 171.47(18) . . . . ?
C10 P1 C25 C27 48.4(2) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C11 C10 C15 B1 175.7(2) . . . . ?
C11 C10 C15 C14 -3.5(3) . . . . ?
C11 C12 C13 C14 -2.3(4) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C13 C14 C15 B1 -177.3(2) . . . . ?
C13 C14 C15 C10 1.8(3) . . . . ?
C15 B1 N1 C1 118.61(19) . . . . ?
C15 B1 N1 C5 -63.2(3) . . . . ?
C15 B1 C17 C16 -130.3(2) . . . . ?
C15 B1 C17 C18 53.5(3) . . . . ?
C15 C10 C11 C12 2.3(3) . . . . ?
C16 P2 C28 C29 44.69(19) . . . . ?
C16 P2 C28 C30 166.09(18) . . . . ?
C16 P2 C31 C32 -169.20(17) . . . . ?
C16 P2 C31 C33 -47.3(2) . . . . ?
C16 C17 C18 C19 2.1(3) . . . . ?
C17 B1 N1 C1 -106.53(19) . . . . ?
C17 B1 N1 C5 71.6(3) . . . . ?
C17 B1 C15 C10 156.4(2) . . . . ?
C17 B1 C15 C14 -24.5(3) . . . . ?
C17 C16 C21 C20 1.1(4) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C21 -1.7(3) . . . . ?
C19 C20 C21 C16 1.1(4) . . . . ?
C21 C16 C17 B1 -179.2(2) . . . . ?
C21 C16 C17 C18 -2.6(3) . . . . ?
C22 P1 C10 C11 -63.8(2) . . . . ?
C22 P1 C10 C15 121.76(17) . . . . ?
C22 P1 C25 C26 -79.11(19) . . . . ?
C22 P1 C25 C27 157.85(18) . . . . ?
C25 P1 C10 C11 42.8(2) . . . . ?
C25 P1 C10 C15 -131.59(17) . . . . ?
C25 P1 C22 C23 -144.20(17) . . . . ?
C25 P1 C22 C24 92.42(18) . . . . ?
C28 P2 C16 C17 -120.93(17) . . . . ?
C28 P2 C16 C21 53.0(2) . . . . ?
C28 P2 C31 C32 84.73(19) . . . . ?
C28 P2 C31 C33 -153.39(18) . . . . ?
C31 P2 C16 C17 130.86(17) . . . . ?
C31 P2 C16 C21 -55.2(2) . . . . ?
C31 P2 C28 C29 152.51(18) . . . . ?
C31 P2 C28 C30 -86.1(2) . . . . ?
Ir2 P3 C43 C44 177.04(17) . . . . ?
Ir2 P3 C43 C48 -5.80(18) . . . . ?
Ir2 P3 C55 C56 68.6(2) . . . . ?
Ir2 P3 C55 C57 -164.19(18) . . . . ?
Ir2 P3 C58 C59 65.48(19) . . . . ?
Ir2 P3 C58 C60 -58.30(19) . . . . ?
Ir2 P4 C49 C50 16.11(18) . . . . ?
Ir2 P4 C49 C54 -159.98(18) . . . . ?
Ir2 P4 C61 C62 57.1(2) . . . . ?
Ir2 P4 C61 C63 -67.2(3) . . . . ?
Ir2 P4 C64 C65 41.8(3) . . . . ?
Ir2 P4 C64 C66 -80.5(3) . . . . ?
Ir2 B2 N2 C34 -7.76(16) . . . . ?
Ir2 B2 N2 C38 175.0(2) . . . . ?
Ir2 B2 C48 C43 -3.1(2) . . . . ?
Ir2 B2 C48 C47 176.03(16) . . . . ?
Ir2 B2 C50 C49 -22.9(2) . . . . ?
Ir2 B2 C50 C51 156.45(17) . . . . ?
Ir2 C34 C35 C36 176.2(2) . . . . ?
P3 C43 C44 C45 174.44(18) . . . . ?
P3 C43 C48 B2 6.0(3) . . . . ?
P3 C43 C48 C47 -173.16(16) . . . . ?
P4 C49 C50 B2 3.7(3) . . . . ?
P4 C49 C50 C51 -175.67(16) . . . . ?
P4 C49 C54 C53 174.52(18) . . . . ?
B2 N2 C34 Ir2 8.81(18) . . . . ?
B2 N2 C34 C35 -174.4(2) . . . . ?
B2 N2 C38 C37 171.3(2) . . . . ?
B2 N2 C38 C42 -10.0(4) . . . . ?
B2 C50 C51 C52 -178.7(2) . . . . ?
N2 B2 C48 C43 -101.1(2) . . . . ?
N2 B2 C48 C47 78.0(2) . . . . ?
N2 B2 C50 C49 76.2(3) . . . . ?
N2 B2 C50 C51 -104.5(2) . . . . ?
N2 C34 C35 C36 0.8(3) . . . . ?
N2 C38 C42 C41 178.1(2) . . . . ?
C34 N2 C38 C37 -5.4(3) . . . . ?
C34 N2 C38 C42 173.3(2) . . . . ?
C34 C35 C36 C37 -2.5(4) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C35 C36 C37 C39 -179.5(2) . . . . ?
C36 C37 C38 N2 3.3(3) . . . . ?
C36 C37 C38 C42 -175.3(2) . . . . ?
C36 C37 C39 C40 177.5(2) . . . . ?
C37 C38 C42 C41 -3.3(3) . . . . ?
C37 C39 C40 C41 -1.1(4) . . . . ?
C38 N2 C34 Ir2 -173.52(17) . . . . ?
C38 N2 C34 C35 3.3(3) . . . . ?
C38 C37 C39 C40 -2.4(3) . . . . ?
C39 C37 C38 N2 -176.8(2) . . . . ?
C39 C37 C38 C42 4.6(3) . . . . ?
C39 C40 C41 C42 2.4(4) . . . . ?
C40 C41 C42 C38 -0.2(3) . . . . ?
C43 P3 C55 C56 -50.5(2) . . . . ?
C43 P3 C55 C57 76.8(2) . . . . ?
C43 P3 C58 C59 -177.66(18) . . . . ?
C43 P3 C58 C60 58.6(2) . . . . ?
C43 C44 C45 C46 -0.6(4) . . . . ?
C44 C43 C48 B2 -176.8(2) . . . . ?
C44 C43 C48 C47 4.0(3) . . . . ?
C44 C45 C46 C47 1.9(4) . . . . ?
C45 C46 C47 C48 -0.3(4) . . . . ?
C46 C47 C48 B2 178.2(2) . . . . ?
C46 C47 C48 C43 -2.7(3) . . . . ?
C48 B2 N2 C34 105.5(2) . . . . ?
C48 B2 N2 C38 -71.8(3) . . . . ?
C48 B2 C50 C49 -153.0(2) . . . . ?
C48 B2 C50 C51 26.3(3) . . . . ?
C48 C43 C44 C45 -2.6(3) . . . . ?
C49 P4 C61 C62 -55.8(2) . . . . ?
C49 P4 C61 C63 179.9(2) . . . . ?
C49 P4 C64 C65 160.9(3) . . . . ?
C49 P4 C64 C66 38.6(3) . . . . ?
C49 C50 C51 C52 0.6(3) . . . . ?
C50 B2 N2 C34 -119.0(2) . . . . ?
C50 B2 N2 C38 63.7(3) . . . . ?
C50 B2 C48 C43 125.9(2) . . . . ?
C50 B2 C48 C47 -55.0(3) . . . . ?
C50 C49 C54 C53 -1.4(4) . . . . ?
C50 C51 C52 C53 -0.8(3) . . . . ?
C51 C52 C53 C54 -0.1(4) . . . . ?
C52 C53 C54 C49 1.2(4) . . . . ?
C54 C49 C50 B2 179.8(2) . . . . ?
C54 C49 C50 C51 0.5(3) . . . . ?
C55 P3 C43 C44 -55.7(2) . . . . ?
C55 P3 C43 C48 121.44(17) . . . . ?
C55 P3 C58 C59 -67.1(2) . . . . ?
C55 P3 C58 C60 169.16(18) . . . . ?
C58 P3 C43 C44 52.7(2) . . . . ?
C58 P3 C43 C48 -130.17(17) . . . . ?
C58 P3 C55 C56 -159.89(18) . . . . ?
C58 P3 C55 C57 -32.7(2) . . . . ?
C61 P4 C49 C50 140.09(18) . . . . ?
C61 P4 C49 C54 -36.0(2) . . . . ?
C61 P4 C64 C65 -93.1(3) . . . . ?
C61 P4 C64 C66 144.6(3) . . . . ?
C64 P4 C49 C50 -117.4(2) . . . . ?
C64 P4 C49 C54 66.5(2) . . . . ?
C64 P4 C61 C62 -163.7(2) . . . . ?
C64 P4 C61 C63 72.0(3) . . . . ?
C64A P4 C49 C50 -97.5(4) . . . . ?
C64A P4 C49 C54 86.4(4) . . . . ?
C64A P4 C61 C62 -163.4(4) . . . . ?
C64A P4 C61 C63 72.3(4) . . . . ?
C1S C2S C3S C4S 0.3(4) . . . . ?
C2S C1S C6S C5S 0.5(4) . . . . ?
C2S C3S C4S C5S -0.6(4) . . . . ?
C3S C4S C5S C6S 0.9(4) . . . . ?
C4S C5S C6S C1S -0.8(4) . . . . ?
C6S C1S C2S C3S -0.2(4) . . . . ?
C7S C1S C2S C3S -179.6(3) . . . . ?
C7S C1S C6S C5S 179.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene, pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_yhc220
_database_code_depnum_ccdc_archive 'CCDC 2014204'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh '
;Texas AM University
United States of America
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_audit_creation_date             2018-05-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H41 B N O P2 Rh'
_chemical_formula_sum            'C30 H41 B N O P2 Rh'
_chemical_formula_weight         607.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2321(4)
_cell_length_b                   14.4054(4)
_cell_length_c                   16.5537(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.0510(10)
_cell_angle_gamma                90
_cell_volume                     2888.15(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9585
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.517
_cell_measurement_theta_min      2.227
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0874 before and 0.0428 after correction. The Ratio of minimum to maximum transmission is 0.8132. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.774
_exptl_crystal_size_mid          0.706
_exptl_crystal_size_min          0.429
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            90263
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         1.882
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6307
_reflns_number_total             6653
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0185
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+2.0682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0466
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.038
;
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 0.47917(2) 0.22185(2) 0.22398(2) 0.01122(3) Uani 1 1 d . . . . .
H H 0.5279(18) 0.2748(14) 0.1580(13) 0.040(6) Uiso 1 1 d . . . . .
P1 P 0.63692(3) 0.13727(2) 0.21986(2) 0.01257(6) Uani 1 1 d . . . . .
P2 P 0.39090(3) 0.36124(2) 0.22672(2) 0.01250(6) Uani 1 1 d . . . . .
O1 O 0.31734(10) 0.11352(9) 0.09725(7) 0.0334(3) Uani 1 1 d . . . . .
N1 N 0.45003(9) 0.17335(8) 0.34242(7) 0.0142(2) Uani 1 1 d . . . . .
C1 C 0.75052(10) 0.19215(9) 0.28452(8) 0.0153(2) Uani 1 1 d . . . . .
C2 C 0.85972(11) 0.16205(10) 0.28667(9) 0.0204(3) Uani 1 1 d . . . . .
H2 H 0.876545 0.113832 0.251242 0.025 Uiso 1 1 calc R . . . .
C3 C 0.94332(11) 0.20248(10) 0.34042(9) 0.0221(3) Uani 1 1 d . . . . .
H3 H 1.017667 0.182693 0.341950 0.026 Uiso 1 1 calc R . . . .
C4 C 0.91663(11) 0.27224(10) 0.39187(9) 0.0219(3) Uani 1 1 d . . . . .
H4 H 0.973089 0.299946 0.429425 0.026 Uiso 1 1 calc R . . . .
C5 C 0.80827(11) 0.30208(10) 0.38911(9) 0.0192(3) Uani 1 1 d . . . . .
H5 H 0.792579 0.350317 0.424902 0.023 Uiso 1 1 calc R . . . .
C6 C 0.72069(10) 0.26350(9) 0.33520(8) 0.0135(2) Uani 1 1 d . . . . .
C7 C 0.52912(10) 0.22235(8) 0.38996(8) 0.0125(2) Uani 1 1 d . . . . .
C8 C 0.54216(11) 0.21098(10) 0.47458(8) 0.0181(3) Uani 1 1 d . . . . .
H8 H 0.597310 0.245148 0.508244 0.022 Uiso 1 1 calc R . . . .
C9 C 0.47474(13) 0.14991(11) 0.50950(9) 0.0240(3) Uani 1 1 d . . . . .
H9 H 0.483408 0.141786 0.566996 0.029 Uiso 1 1 calc R . . . .
C10 C 0.39419(12) 0.10063(10) 0.45924(9) 0.0236(3) Uani 1 1 d . . . . .
H10 H 0.346963 0.058462 0.481789 0.028 Uiso 1 1 calc R . . . .
C11 C 0.38424(11) 0.11423(10) 0.37594(9) 0.0189(3) Uani 1 1 d . . . . .
H11 H 0.329326 0.080849 0.341358 0.023 Uiso 1 1 calc R . . . .
C12 C 0.55713(10) 0.39631(9) 0.35038(7) 0.0124(2) Uani 1 1 d . . . . .
C13 C 0.60667(11) 0.45028(9) 0.41674(8) 0.0164(2) Uani 1 1 d . . . . .
H13 H 0.666984 0.424932 0.452296 0.020 Uiso 1 1 calc R . . . .
C14 C 0.57037(11) 0.53921(9) 0.43193(8) 0.0174(3) Uani 1 1 d . . . . .
H14 H 0.606300 0.573413 0.477076 0.021 Uiso 1 1 calc R . . . .
C15 C 0.48214(12) 0.57838(9) 0.38172(9) 0.0193(3) Uani 1 1 d . . . . .
H15 H 0.459035 0.639964 0.390986 0.023 Uiso 1 1 calc R . . . .
C16 C 0.42822(11) 0.52645(9) 0.31789(8) 0.0185(3) Uani 1 1 d . . . . .
H16 H 0.366176 0.551676 0.284064 0.022 Uiso 1 1 calc R . . . .
C17 C 0.46496(10) 0.43673(9) 0.30305(8) 0.0142(2) Uani 1 1 d . . . . .
C18 C 0.68886(12) 0.12896(10) 0.12037(8) 0.0190(3) Uani 1 1 d . . . . .
H18 H 0.761076 0.095451 0.130516 0.023 Uiso 1 1 calc R . . . .
C19 C 0.71260(15) 0.22441(11) 0.08633(10) 0.0304(4) Uani 1 1 d . . . . .
H19A H 0.642763 0.256476 0.068356 0.046 Uiso 1 1 calc GR . . . .
H19B H 0.753500 0.216854 0.039907 0.046 Uiso 1 1 calc GR . . . .
H19C H 0.756736 0.261061 0.128902 0.046 Uiso 1 1 calc GR . . . .
C20 C 0.61398(13) 0.07216(11) 0.05713(9) 0.0250(3) Uani 1 1 d . . . . .
H20A H 0.609395 0.008257 0.076675 0.037 Uiso 1 1 calc GR . . . .
H20B H 0.644510 0.072082 0.005469 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.540014 0.099734 0.048706 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.64342(11) 0.01379(9) 0.25440(8) 0.0169(2) Uani 1 1 d . . . . .
H21 H 0.700381 -0.018618 0.226873 0.020 Uiso 1 1 calc R . . . .
C22 C 0.53289(12) -0.03552(10) 0.22976(10) 0.0243(3) Uani 1 1 d . . . . .
H22A H 0.476992 -0.008477 0.259734 0.036 Uiso 1 1 calc GR . . . .
H22B H 0.541119 -0.101745 0.242766 0.036 Uiso 1 1 calc GR . . . .
H22C H 0.509803 -0.027910 0.171022 0.036 Uiso 1 1 calc GR . . . .
C23 C 0.67691(13) 0.00446(10) 0.34672(9) 0.0232(3) Uani 1 1 d . . . . .
H23A H 0.622541 0.036221 0.375140 0.035 Uiso 1 1 calc GR . . . .
H23B H 0.749750 0.032583 0.362351 0.035 Uiso 1 1 calc GR . . . .
H23C H 0.679853 -0.061384 0.361752 0.035 Uiso 1 1 calc GR . . . .
C24 C 0.24713(11) 0.36273(9) 0.25252(8) 0.0165(2) Uani 1 1 d . . . . .
H24 H 0.211645 0.422449 0.232270 0.020 Uiso 1 1 calc R . . . .
C25 C 0.24523(12) 0.35726(11) 0.34480(9) 0.0228(3) Uani 1 1 d . . . . .
H25A H 0.287327 0.302870 0.366943 0.034 Uiso 1 1 calc GR . . . .
H25B H 0.168723 0.351828 0.355561 0.034 Uiso 1 1 calc GR . . . .
H25C H 0.278436 0.413570 0.370889 0.034 Uiso 1 1 calc GR . . . .
C26 C 0.17887(12) 0.28272(11) 0.21052(10) 0.0234(3) Uani 1 1 d . . . . .
H26A H 0.183550 0.283822 0.151910 0.035 Uiso 1 1 calc GR . . . .
H26B H 0.101627 0.289594 0.219115 0.035 Uiso 1 1 calc GR . . . .
H26C H 0.207754 0.223539 0.233664 0.035 Uiso 1 1 calc GR . . . .
C27 C 0.38225(11) 0.43412(9) 0.13374(8) 0.0178(3) Uani 1 1 d . . . . .
H27 H 0.348238 0.494521 0.146556 0.021 Uiso 1 1 calc R . . . .
C28 C 0.30969(14) 0.39321(12) 0.05956(9) 0.0276(3) Uani 1 1 d . . . . .
H28A H 0.334784 0.330200 0.049474 0.041 Uiso 1 1 calc GR . . . .
H28B H 0.314953 0.432054 0.011654 0.041 Uiso 1 1 calc GR . . . .
H28C H 0.232819 0.391163 0.070002 0.041 Uiso 1 1 calc GR . . . .
C29 C 0.49745(13) 0.45581(11) 0.11300(9) 0.0247(3) Uani 1 1 d . . . . .
H29A H 0.546349 0.472449 0.162957 0.037 Uiso 1 1 calc GR . . . .
H29B H 0.493008 0.507819 0.074518 0.037 Uiso 1 1 calc GR . . . .
H29C H 0.526860 0.401078 0.088240 0.037 Uiso 1 1 calc GR . . . .
C30 C 0.37509(11) 0.15206(10) 0.14479(8) 0.0194(3) Uani 1 1 d . . . . .
B1 B 0.59113(11) 0.28987(10) 0.33258(8) 0.0121(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 H 1.52(2) . ?
Rh1 P1 2.2912(3) . ?
Rh1 P2 2.2833(3) . ?
Rh1 N1 2.1575(11) . ?
Rh1 C30 1.9704(14) . ?
Rh1 B1 2.3191(14) . ?
P1 C1 1.8125(13) . ?
P1 C18 1.8502(14) . ?
P1 C21 1.8667(13) . ?
P2 C17 1.8109(13) . ?
P2 C24 1.8670(13) . ?
P2 C27 1.8539(14) . ?
O1 C30 1.1273(18) . ?
N1 C7 1.3567(16) . ?
N1 C11 1.3438(17) . ?
C1 C2 1.4000(18) . ?
C1 C6 1.4067(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.3881(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.4090(18) . ?
C6 B1 1.6243(18) . ?
C7 C8 1.3971(18) . ?
C7 B1 1.6204(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.3863(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.4113(17) . ?
C12 C17 1.4059(17) . ?
C12 B1 1.6263(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.3903(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.3842(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.4012(18) . ?
C18 H18 1.0000 . ?
C18 C19 1.529(2) . ?
C18 C20 1.528(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.5311(19) . ?
C21 C23 1.5317(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.5331(19) . ?
C24 C26 1.5319(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.5290(19) . ?
C27 C29 1.529(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
P1 Rh1 H 80.1(8) . . ?
P1 Rh1 B1 80.75(4) . . ?
P2 Rh1 H 78.9(8) . . ?
P2 Rh1 P1 150.554(12) . . ?
P2 Rh1 B1 80.94(4) . . ?
N1 Rh1 H 161.1(8) . . ?
N1 Rh1 P1 95.84(3) . . ?
N1 Rh1 P2 97.35(3) . . ?
N1 Rh1 B1 65.62(5) . . ?
C30 Rh1 H 93.4(8) . . ?
C30 Rh1 P1 100.21(4) . . ?
C30 Rh1 P2 101.46(4) . . ?
C30 Rh1 N1 105.41(5) . . ?
C30 Rh1 B1 171.01(5) . . ?
B1 Rh1 H 95.5(8) . . ?
C1 P1 Rh1 109.25(4) . . ?
C1 P1 C18 102.91(6) . . ?
C1 P1 C21 103.80(6) . . ?
C18 P1 Rh1 117.16(5) . . ?
C18 P1 C21 101.88(6) . . ?
C21 P1 Rh1 119.84(4) . . ?
C17 P2 Rh1 110.50(4) . . ?
C17 P2 C24 103.22(6) . . ?
C17 P2 C27 101.77(6) . . ?
C24 P2 Rh1 118.55(4) . . ?
C27 P2 Rh1 116.98(4) . . ?
C27 P2 C24 103.73(6) . . ?
C7 N1 Rh1 99.41(8) . . ?
C11 N1 Rh1 139.92(9) . . ?
C11 N1 C7 120.65(11) . . ?
C2 C1 P1 121.98(10) . . ?
C2 C1 C6 122.51(12) . . ?
C6 C1 P1 115.43(9) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.10(13) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.89(13) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.70(13) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.44(13) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C5 115.36(12) . . ?
C1 C6 B1 119.24(11) . . ?
C5 C6 B1 125.24(12) . . ?
N1 C7 C8 119.51(12) . . ?
N1 C7 B1 109.06(10) . . ?
C8 C7 B1 131.39(11) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.09(13) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.15(13) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.72(13) . . ?
C11 C10 H10 120.6 . . ?
N1 C11 C10 121.88(13) . . ?
N1 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C13 C12 B1 124.58(11) . . ?
C17 C12 C13 115.40(11) . . ?
C17 C12 B1 119.67(11) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.36(12) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.53(12) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.03(12) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.14(13) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 P2 115.08(9) . . ?
C16 C17 P2 122.33(10) . . ?
C16 C17 C12 122.43(12) . . ?
P1 C18 H18 106.7 . . ?
C19 C18 P1 112.12(10) . . ?
C19 C18 H18 106.7 . . ?
C20 C18 P1 113.37(10) . . ?
C20 C18 H18 106.7 . . ?
C20 C18 C19 110.82(13) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 H21 107.9 . . ?
C22 C21 P1 111.25(10) . . ?
C22 C21 H21 107.9 . . ?
C22 C21 C23 109.14(12) . . ?
C23 C21 P1 112.53(9) . . ?
C23 C21 H21 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24 108.2 . . ?
C25 C24 P2 111.93(9) . . ?
C25 C24 H24 108.2 . . ?
C26 C24 P2 111.01(9) . . ?
C26 C24 H24 108.2 . . ?
C26 C24 C25 109.28(12) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P2 C27 H27 107.1 . . ?
C28 C27 P2 114.07(10) . . ?
C28 C27 H27 107.1 . . ?
C29 C27 P2 110.80(9) . . ?
C29 C27 H27 107.1 . . ?
C29 C27 C28 110.37(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 Rh1 177.46(14) . . ?
C6 B1 Rh1 112.95(8) . . ?
C6 B1 C12 119.27(10) . . ?
C7 B1 Rh1 85.80(7) . . ?
C7 B1 C6 112.27(10) . . ?
C7 B1 C12 107.88(10) . . ?
C12 B1 Rh1 113.61(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 P1 C1 C2 -172.44(10) . . . . ?
Rh1 P1 C1 C6 10.73(11) . . . . ?
Rh1 P1 C18 C19 58.15(12) . . . . ?
Rh1 P1 C18 C20 -68.26(11) . . . . ?
Rh1 P1 C21 C22 37.48(11) . . . . ?
Rh1 P1 C21 C23 -85.35(10) . . . . ?
Rh1 P2 C17 C12 -4.13(11) . . . . ?
Rh1 P2 C17 C16 -179.55(10) . . . . ?
Rh1 P2 C24 C25 80.77(10) . . . . ?
Rh1 P2 C24 C26 -41.63(11) . . . . ?
Rh1 P2 C27 C28 67.08(11) . . . . ?
Rh1 P2 C27 C29 -58.20(11) . . . . ?
Rh1 N1 C7 C8 -178.86(10) . . . . ?
Rh1 N1 C7 B1 3.18(10) . . . . ?
Rh1 N1 C11 C10 178.20(11) . . . . ?
P1 C1 C2 C3 -176.30(11) . . . . ?
P1 C1 C6 C5 176.15(10) . . . . ?
P1 C1 C6 B1 0.46(15) . . . . ?
N1 C7 C8 C9 0.1(2) . . . . ?
N1 C7 B1 Rh1 -2.93(9) . . . . ?
N1 C7 B1 C6 -116.03(11) . . . . ?
N1 C7 B1 C12 110.55(11) . . . . ?
C1 P1 C18 C19 -61.69(12) . . . . ?
C1 P1 C18 C20 171.89(10) . . . . ?
C1 P1 C21 C22 159.64(10) . . . . ?
C1 P1 C21 C23 36.81(11) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C1 C6 B1 Rh1 -11.58(15) . . . . ?
C1 C6 B1 C7 83.44(14) . . . . ?
C1 C6 B1 C12 -148.97(12) . . . . ?
C2 C1 C6 C5 -0.67(19) . . . . ?
C2 C1 C6 B1 -176.36(12) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C5 C6 C1 0.3(2) . . . . ?
C4 C5 C6 B1 175.71(13) . . . . ?
C5 C6 B1 Rh1 173.19(11) . . . . ?
C5 C6 B1 C7 -91.79(15) . . . . ?
C5 C6 B1 C12 35.80(18) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
C7 N1 C11 C10 -0.2(2) . . . . ?
C7 C8 C9 C10 -0.2(2) . . . . ?
C8 C7 B1 Rh1 179.43(13) . . . . ?
C8 C7 B1 C6 66.33(17) . . . . ?
C8 C7 B1 C12 -67.09(17) . . . . ?
C8 C9 C10 C11 0.1(2) . . . . ?
C9 C10 C11 N1 0.1(2) . . . . ?
C11 N1 C7 C8 0.08(18) . . . . ?
C11 N1 C7 B1 -177.88(11) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C13 C12 C17 P2 -172.09(9) . . . . ?
C13 C12 C17 C16 3.32(18) . . . . ?
C13 C12 B1 Rh1 174.85(10) . . . . ?
C13 C12 B1 C6 -48.02(17) . . . . ?
C13 C12 B1 C7 81.58(14) . . . . ?
C13 C14 C15 C16 2.2(2) . . . . ?
C14 C15 C16 C17 -2.0(2) . . . . ?
C15 C16 C17 P2 174.21(11) . . . . ?
C15 C16 C17 C12 -0.9(2) . . . . ?
C17 P2 C24 C25 -41.74(11) . . . . ?
C17 P2 C24 C26 -164.14(10) . . . . ?
C17 P2 C27 C28 -172.42(11) . . . . ?
C17 P2 C27 C29 62.30(11) . . . . ?
C17 C12 C13 C14 -3.09(18) . . . . ?
C17 C12 B1 Rh1 1.98(14) . . . . ?
C17 C12 B1 C6 139.11(12) . . . . ?
C17 C12 B1 C7 -91.29(13) . . . . ?
C18 P1 C1 C2 -47.27(13) . . . . ?
C18 P1 C1 C6 135.90(10) . . . . ?
C18 P1 C21 C22 -93.70(11) . . . . ?
C18 P1 C21 C23 143.48(10) . . . . ?
C21 P1 C1 C2 58.62(13) . . . . ?
C21 P1 C1 C6 -118.21(10) . . . . ?
C21 P1 C18 C19 -169.05(11) . . . . ?
C21 P1 C18 C20 64.53(11) . . . . ?
C24 P2 C17 C12 123.60(10) . . . . ?
C24 P2 C17 C16 -51.82(12) . . . . ?
C24 P2 C27 C28 -65.48(12) . . . . ?
C24 P2 C27 C29 169.25(10) . . . . ?
C27 P2 C17 C12 -129.06(10) . . . . ?
C27 P2 C17 C16 55.52(12) . . . . ?
C27 P2 C24 C25 -147.59(10) . . . . ?
C27 P2 C24 C26 90.01(11) . . . . ?
B1 C7 C8 C9 177.53(13) . . . . ?
B1 C12 C13 C14 -176.24(12) . . . . ?
B1 C12 C17 P2 1.41(15) . . . . ?
B1 C12 C17 C16 176.82(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene, pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
