# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

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

data_test_a
_database_code_depnum_ccdc_archive 'CCDC 1997139'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H45 B Cl N P Rh'
_chemical_formula_sum            'C25 H45 B Cl N P Rh'
_chemical_formula_weight         539.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2623(5)
_cell_length_b                   8.3682(6)
_cell_length_c                   23.6179(17)
_cell_angle_alpha                81.735(2)
_cell_angle_beta                 87.228(2)
_cell_angle_gamma                72.334(2)
_cell_volume                     1353.41(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3719
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      26.29


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    0.801
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            12215
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.743
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5548
_reflns_number_gt                4643
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+0.2381P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5548
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0688
_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
C1 C 0.5107(4) 0.5399(3) 0.27114(11) 0.0135(6) Uani 1 1 d . . . . .
P1 P 0.69960(11) 0.36049(9) 0.13688(3) 0.01475(17) Uani 1 1 d . . . . .
N1 N 0.6823(3) 0.5023(3) 0.30643(9) 0.0119(5) Uani 1 1 d . . . . .
B1 B 0.6900(5) 0.3184(4) 0.31364(13) 0.0141(7) Uani 1 1 d . . . . .
Cl3 Cl 1.03611(11) 0.49827(9) 0.19297(3) 0.02081(17) Uani 1 1 d . . . . .
C3 C 0.3570(4) 0.7019(3) 0.25706(12) 0.0193(7) Uani 1 1 d . . . . .
H3A H 0.263299 0.686620 0.231430 0.029 Uiso 1 1 calc R U . . .
H3B H 0.414190 0.787803 0.238119 0.029 Uiso 1 1 calc R U . . .
H3C H 0.291423 0.738759 0.292291 0.029 Uiso 1 1 calc R U . . .
C2 C 0.5208(4) 0.3670(3) 0.27183(11) 0.0147(6) Uani 1 1 d . . . . .
H2 H 0.424821 0.309471 0.263484 0.018 Uiso 1 1 calc R U . . .
Rh2 Rh 0.74691(3) 0.43519(3) 0.22280(2) 0.01197(7) Uani 1 1 d . . . . .
C6 C 0.6326(5) 0.6273(4) 0.39482(12) 0.0250(7) Uani 1 1 d . . . . .
H6A H 0.670706 0.702618 0.416908 0.038 Uiso 1 1 calc R U . . .
H6B H 0.655536 0.515532 0.417553 0.038 Uiso 1 1 calc R U . . .
H6C H 0.495068 0.674583 0.385359 0.038 Uiso 1 1 calc R U . . .
C5 C 0.9645(4) 0.5231(4) 0.35240(12) 0.0187(7) Uani 1 1 d . . . . .
H5A H 1.013481 0.591498 0.374697 0.028 Uiso 1 1 calc R U . . .
H5B H 1.037378 0.510004 0.316470 0.028 Uiso 1 1 calc R U . . .
H5C H 0.979641 0.411339 0.374431 0.028 Uiso 1 1 calc R U . . .
C4 C 0.7525(4) 0.6103(3) 0.33940(11) 0.0162(6) Uani 1 1 d . . . . .
C9 C 0.6827(5) 0.1203(3) 0.40531(12) 0.0197(7) Uani 1 1 d . . . . .
C8 C 0.7961(4) 0.1665(3) 0.35950(11) 0.0160(6) Uani 1 1 d . . . . .
C7 C 0.7287(5) 0.7851(3) 0.30452(12) 0.0233(7) Uani 1 1 d . . . . .
H7A H 0.794325 0.847927 0.324085 0.035 Uiso 1 1 calc R U . . .
H7B H 0.590990 0.847918 0.300820 0.035 Uiso 1 1 calc R U . . .
H7C H 0.785640 0.770903 0.266400 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7669(5) -0.0176(4) 0.44676(12) 0.0235(7) Uani 1 1 d . . . . .
H10 H 0.688894 -0.048299 0.477306 0.028 Uiso 1 1 calc R U . . .
C11 C 0.9586(5) -0.1097(3) 0.44454(12) 0.0226(7) Uani 1 1 d . . . . .
C12 C 1.0693(5) -0.0608(3) 0.39997(12) 0.0232(7) Uani 1 1 d . . . . .
H12 H 1.202785 -0.121503 0.398215 0.028 Uiso 1 1 calc R U . . .
C13 C 0.9918(5) 0.0745(3) 0.35757(12) 0.0184(7) Uani 1 1 d . . . . .
C14 C 1.1237(5) 0.1134(4) 0.30950(12) 0.0238(7) Uani 1 1 d . . . . .
H14A H 1.252656 0.095284 0.324740 0.036 Uiso 1 1 calc R U . . .
H14B H 1.071368 0.231511 0.292121 0.036 Uiso 1 1 calc R U . . .
H14C H 1.132517 0.038523 0.280497 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4724(5) 0.2171(4) 0.41247(13) 0.0295(8) Uani 1 1 d . . . . .
H15A H 0.395207 0.138218 0.417281 0.044 Uiso 1 1 calc R U . . .
H15B H 0.428658 0.300361 0.378474 0.044 Uiso 1 1 calc R U . . .
H15C H 0.457007 0.275569 0.446288 0.044 Uiso 1 1 calc R U . . .
C16 C 1.0441(6) -0.2589(4) 0.48919(13) 0.0357(9) Uani 1 1 d . . . . .
H16A H 1.178298 -0.314795 0.478980 0.053 Uiso 1 1 calc R U . . .
H16B H 0.969109 -0.339171 0.491137 0.053 Uiso 1 1 calc R U . . .
H16C H 1.040359 -0.219701 0.526509 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5055(4) 0.2601(4) 0.13714(11) 0.0178(6) Uani 1 1 d . . . . .
H17 H 0.392784 0.334673 0.156313 0.021 Uiso 1 1 calc R U . . .
C18 C 0.5549(5) 0.0875(4) 0.17476(13) 0.0258(7) Uani 1 1 d . . . . .
H18A H 0.435471 0.059949 0.186321 0.039 Uiso 1 1 calc R U . . .
H18B H 0.623957 0.091752 0.208887 0.039 Uiso 1 1 calc R U . . .
H18C H 0.636859 0.000455 0.153121 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4311(5) 0.2492(5) 0.07860(12) 0.0330(9) Uani 1 1 d . . . . .
H19A H 0.328226 0.195014 0.083951 0.049 Uiso 1 1 calc R U . . .
H19B H 0.537390 0.182298 0.056661 0.049 Uiso 1 1 calc R U . . .
H19C H 0.380132 0.363469 0.057765 0.049 Uiso 1 1 calc R U . . .
C20 C 0.9244(5) 0.2258(4) 0.10727(12) 0.0218(7) Uani 1 1 d . . . . .
H20 H 1.016277 0.294867 0.103506 0.026 Uiso 1 1 calc R U . . .
C21 C 1.0201(5) 0.0689(4) 0.14915(14) 0.0325(8) Uani 1 1 d . . . . .
H21A H 1.150475 0.014049 0.135520 0.049 Uiso 1 1 calc R U . . .
H21B H 0.943277 -0.010116 0.151930 0.049 Uiso 1 1 calc R U . . .
H21C H 1.027907 0.101937 0.186908 0.049 Uiso 1 1 calc R U . . .
C22 C 0.9157(5) 0.1775(5) 0.04762(13) 0.0346(9) Uani 1 1 d . . . . .
H22A H 1.047192 0.126617 0.033920 0.052 Uiso 1 1 calc R U . . .
H22B H 0.851857 0.279006 0.021300 0.052 Uiso 1 1 calc R U . . .
H22C H 0.842586 0.095841 0.049442 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6203(5) 0.5464(4) 0.08060(12) 0.0241(7) Uani 1 1 d . . . . .
H23 H 0.592839 0.504754 0.045242 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7736(5) 0.6356(4) 0.06562(13) 0.0327(9) Uani 1 1 d . . . . .
H24A H 0.721447 0.736328 0.037662 0.049 Uiso 1 1 calc R U . . .
H24B H 0.886925 0.558604 0.049264 0.049 Uiso 1 1 calc R U . . .
H24C H 0.811346 0.669369 0.100289 0.049 Uiso 1 1 calc R U . . .
C25 C 0.4325(5) 0.6707(4) 0.09886(14) 0.0356(9) Uani 1 1 d . . . . .
H25A H 0.384589 0.761983 0.067288 0.053 Uiso 1 1 calc R U . . .
H25B H 0.457001 0.718672 0.132204 0.053 Uiso 1 1 calc R U . . .
H25C H 0.335723 0.611210 0.108788 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.424(4) . ?
C1 N1 1.460(3) . ?
C1 C3 1.478(4) . ?
C1 Rh2 2.049(3) . ?
C1 B1 2.065(4) . ?
P1 C17 1.846(3) . ?
P1 C20 1.851(3) . ?
P1 C23 1.859(3) . ?
P1 Rh2 2.2779(7) . ?
N1 C4 1.484(3) . ?
N1 B1 1.508(4) . ?
N1 Rh2 2.123(2) . ?
B1 C2 1.533(4) . ?
B1 C8 1.573(4) . ?
B1 Rh2 2.299(3) . ?
Cl3 Rh2 2.3683(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 Rh2 2.135(3) . ?
C2 H2 1.0000 . ?
C6 C4 1.536(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 C4 1.515(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 C7 1.537(4) . ?
C9 C10 1.403(4) . ?
C9 C8 1.409(4) . ?
C9 C15 1.510(4) . ?
C8 C13 1.398(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 C11 1.374(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(4) . ?
C11 C16 1.507(4) . ?
C12 C13 1.394(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.513(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.533(4) . ?
C17 C18 1.534(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.525(4) . ?
C20 C22 1.530(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.521(4) . ?
C23 C25 1.529(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C2 C1 N1 94.6(2) . . ?
C2 C1 C3 133.9(3) . . ?
N1 C1 C3 129.2(2) . . ?
C2 C1 Rh2 73.40(16) . . ?
N1 C1 Rh2 72.24(14) . . ?
C3 C1 Rh2 128.07(19) . . ?
C2 C1 B1 47.91(16) . . ?
N1 C1 B1 46.87(14) . . ?
C3 C1 B1 163.6(2) . . ?
Rh2 C1 B1 67.94(12) . . ?
C17 P1 C20 109.88(14) . . ?
C17 P1 C23 102.94(13) . . ?
C20 P1 C23 103.84(14) . . ?
C17 P1 Rh2 114.36(9) . . ?
C20 P1 Rh2 112.51(9) . . ?
C23 P1 Rh2 112.42(10) . . ?
C1 N1 C4 131.4(2) . . ?
C1 N1 B1 88.2(2) . . ?
C4 N1 B1 135.5(2) . . ?
C1 N1 Rh2 66.82(13) . . ?
C4 N1 Rh2 132.16(18) . . ?
B1 N1 Rh2 76.50(14) . . ?
N1 B1 C2 88.4(2) . . ?
N1 B1 C8 130.6(2) . . ?
C2 B1 C8 139.0(3) . . ?
N1 B1 C1 44.98(14) . . ?
C2 B1 C1 43.58(15) . . ?
C8 B1 C1 165.5(2) . . ?
N1 B1 Rh2 63.88(13) . . ?
C2 B1 Rh2 64.13(15) . . ?
C8 B1 Rh2 138.2(2) . . ?
C1 B1 Rh2 55.70(11) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 B1 88.5(2) . . ?
C1 C2 Rh2 66.88(15) . . ?
B1 C2 Rh2 75.63(17) . . ?
C1 C2 H2 133.3 . . ?
B1 C2 H2 133.3 . . ?
Rh2 C2 H2 133.3 . . ?
C1 Rh2 N1 40.93(9) . . ?
C1 Rh2 C2 39.73(10) . . ?
N1 Rh2 C2 59.69(9) . . ?
C1 Rh2 P1 118.82(8) . . ?
N1 Rh2 P1 158.38(6) . . ?
C2 Rh2 P1 100.11(7) . . ?
C1 Rh2 B1 56.36(11) . . ?
N1 Rh2 B1 39.62(9) . . ?
C2 Rh2 B1 40.24(11) . . ?
P1 Rh2 B1 129.39(8) . . ?
C1 Rh2 Cl3 135.96(8) . . ?
N1 Rh2 Cl3 107.22(6) . . ?
C2 Rh2 Cl3 164.55(7) . . ?
P1 Rh2 Cl3 93.83(3) . . ?
B1 Rh2 Cl3 124.58(9) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C4 C5 108.1(2) . . ?
N1 C4 C6 107.2(2) . . ?
C5 C4 C6 110.9(2) . . ?
N1 C4 C7 110.6(2) . . ?
C5 C4 C7 109.5(2) . . ?
C6 C4 C7 110.6(2) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 C15 118.1(3) . . ?
C8 C9 C15 122.2(2) . . ?
C13 C8 C9 118.4(3) . . ?
C13 C8 B1 124.8(3) . . ?
C9 C8 B1 116.7(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 117.7(3) . . ?
C10 C11 C16 120.8(3) . . ?
C12 C11 C16 121.5(3) . . ?
C11 C12 C13 122.3(3) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C8 119.9(3) . . ?
C12 C13 C14 118.0(3) . . ?
C8 C13 C14 122.1(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 110.8(2) . . ?
C19 C17 P1 116.6(2) . . ?
C18 C17 P1 112.2(2) . . ?
C19 C17 H17 105.4 . . ?
C18 C17 H17 105.4 . . ?
P1 C17 H17 105.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 110.3(3) . . ?
C21 C20 P1 112.1(2) . . ?
C22 C20 P1 117.8(2) . . ?
C21 C20 H20 105.2 . . ?
C22 C20 H20 105.2 . . ?
P1 C20 H20 105.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 110.4(3) . . ?
C24 C23 P1 112.9(2) . . ?
C25 C23 P1 110.1(2) . . ?
C24 C23 H23 107.7 . . ?
C25 C23 H23 107.7 . . ?
P1 C23 H23 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C2 C1 N1 C4 -162.5(3) . . . . ?
C3 C1 N1 C4 1.5(5) . . . . ?
Rh2 C1 N1 C4 126.6(3) . . . . ?
B1 C1 N1 C4 -157.3(3) . . . . ?
C2 C1 N1 B1 -5.1(2) . . . . ?
C3 C1 N1 B1 158.9(3) . . . . ?
Rh2 C1 N1 B1 -76.09(15) . . . . ?
C2 C1 N1 Rh2 70.95(16) . . . . ?
C3 C1 N1 Rh2 -125.0(3) . . . . ?
B1 C1 N1 Rh2 76.09(15) . . . . ?
C1 N1 B1 C2 4.8(2) . . . . ?
C4 N1 B1 C2 160.4(3) . . . . ?
Rh2 N1 B1 C2 -61.83(15) . . . . ?
C1 N1 B1 C8 -161.1(3) . . . . ?
C4 N1 B1 C8 -5.5(5) . . . . ?
Rh2 N1 B1 C8 132.3(3) . . . . ?
C4 N1 B1 C1 155.7(4) . . . . ?
Rh2 N1 B1 C1 -66.60(13) . . . . ?
C1 N1 B1 Rh2 66.60(13) . . . . ?
C4 N1 B1 Rh2 -137.8(3) . . . . ?
N1 C1 C2 B1 5.1(2) . . . . ?
C3 C1 C2 B1 -157.7(3) . . . . ?
Rh2 C1 C2 B1 75.00(16) . . . . ?
N1 C1 C2 Rh2 -69.94(15) . . . . ?
C3 C1 C2 Rh2 127.3(3) . . . . ?
B1 C1 C2 Rh2 -75.00(16) . . . . ?
N1 B1 C2 C1 -4.9(2) . . . . ?
C8 B1 C2 C1 158.7(4) . . . . ?
Rh2 B1 C2 C1 -66.49(15) . . . . ?
N1 B1 C2 Rh2 61.60(15) . . . . ?
C8 B1 C2 Rh2 -134.8(4) . . . . ?
C1 B1 C2 Rh2 66.49(15) . . . . ?
C1 N1 C4 C5 -162.6(3) . . . . ?
B1 N1 C4 C5 50.7(4) . . . . ?
Rh2 N1 C4 C5 -67.4(3) . . . . ?
C1 N1 C4 C6 77.9(3) . . . . ?
B1 N1 C4 C6 -68.8(4) . . . . ?
Rh2 N1 C4 C6 173.07(18) . . . . ?
C1 N1 C4 C7 -42.8(4) . . . . ?
B1 N1 C4 C7 170.6(3) . . . . ?
Rh2 N1 C4 C7 52.4(3) . . . . ?
C10 C9 C8 C13 -1.4(4) . . . . ?
C15 C9 C8 C13 177.1(3) . . . . ?
C10 C9 C8 B1 178.0(2) . . . . ?
C15 C9 C8 B1 -3.5(4) . . . . ?
N1 B1 C8 C13 -81.2(4) . . . . ?
C2 B1 C8 C13 120.6(4) . . . . ?
C1 B1 C8 C13 -147.0(8) . . . . ?
Rh2 B1 C8 C13 13.8(5) . . . . ?
N1 B1 C8 C9 99.4(4) . . . . ?
C2 B1 C8 C9 -58.8(5) . . . . ?
C1 B1 C8 C9 33.6(10) . . . . ?
Rh2 B1 C8 C9 -165.6(2) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C15 C9 C10 C11 -178.1(3) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C9 C10 C11 C16 -179.1(3) . . . . ?
C10 C11 C12 C13 -1.3(4) . . . . ?
C16 C11 C12 C13 178.6(3) . . . . ?
C11 C12 C13 C8 0.5(4) . . . . ?
C11 C12 C13 C14 -177.7(3) . . . . ?
C9 C8 C13 C12 0.9(4) . . . . ?
B1 C8 C13 C12 -178.4(2) . . . . ?
C9 C8 C13 C14 179.0(3) . . . . ?
B1 C8 C13 C14 -0.3(4) . . . . ?
C20 P1 C17 C19 -67.8(3) . . . . ?
C23 P1 C17 C19 42.3(3) . . . . ?
Rh2 P1 C17 C19 164.6(2) . . . . ?
C20 P1 C17 C18 61.5(2) . . . . ?
C23 P1 C17 C18 171.7(2) . . . . ?
Rh2 P1 C17 C18 -66.1(2) . . . . ?
C17 P1 C20 C21 -73.8(2) . . . . ?
C23 P1 C20 C21 176.7(2) . . . . ?
Rh2 P1 C20 C21 54.9(2) . . . . ?
C17 P1 C20 C22 55.7(3) . . . . ?
C23 P1 C20 C22 -53.8(3) . . . . ?
Rh2 P1 C20 C22 -175.6(2) . . . . ?
C17 P1 C23 C24 -171.0(2) . . . . ?
C20 P1 C23 C24 -56.4(3) . . . . ?
Rh2 P1 C23 C24 65.5(2) . . . . ?
C17 P1 C23 C25 65.1(2) . . . . ?
C20 P1 C23 C25 179.6(2) . . . . ?
Rh2 P1 C23 C25 -58.5(2) . . . . ?

_refine_diff_density_max         0.499
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_test_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1997144'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H58 B2 Cl N O2 P Rh'
_chemical_formula_sum            'C36 H58 B2 Cl N O2 P Rh'
_chemical_formula_weight         727.78

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   11.385(5)
_cell_length_b                   27.454(4)
_cell_length_c                   12.146(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.31(3)
_cell_angle_gamma                90
_cell_volume                     3779.9(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.06
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.172
_exptl_absorpt_coefficient_mu    0.595
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6016
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            39879
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.840
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7727
_reflns_number_gt                6793
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
The most disagreeable relection was omitted. The displacement parameters of 
atoms B1_1 and B1_10 of the residues RESI 1 and RESI 10  were constrained 
to the same value with the EADP keyword. The displacement parameters of 
atoms B1_1 > C6_10 of the residues RESI 1 and RESI 10 were restrained 
to the same value with the similarity restraint SIMU. The Uii displacement 
parameters of atoms B1_1 > C6_10 of the residues RESI 1 and RESI 10 were 
restrained with the ISOR keyword to approximate isotropic behavior. 
The atomic displacement parameters of atoms B1_1 > C6_10  
were restrained with the RIGU keyword in the ShelXL input 
('enhanced rigid bond' restraint for all bonds in the connectivity list. 
Standard value of 0.003 was used). 
The 1-2 and 1-3 distances in the residues RESI 1 and RESI 10 were 
restrained to the same values the with SAME keyword.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+5.0099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7727
_refine_ls_number_parameters     493
_refine_ls_number_restraints     540
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.001

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 0.24026(2) 0.64114(2) 0.80539(2) 0.02022(6) Uani 1 1 d . . . . .
C1 C 0.2831(2) 0.59512(8) 0.66869(19) 0.0199(5) Uani 1 1 d . . . . .
P1 P 0.08544(6) 0.68785(2) 0.72903(6) 0.02934(15) Uani 1 1 d . . . . .
Cl1 Cl 0.22320(7) 0.67079(2) 0.98523(6) 0.04030(18) Uani 1 1 d . . . . .
N1 N 0.39219(17) 0.59572(7) 0.82334(15) 0.0194(4) Uani 1 1 d . . . . .
B1 B 0.2977(2) 0.56167(9) 0.7725(2) 0.0193(5) Uani 1 1 d . . . . .
C4 C 0.5459(2) 0.63447(10) 0.6062(2) 0.0303(6) Uani 1 1 d . . . . .
H4 H 0.538820 0.600941 0.587355 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4696(2) 0.65522(9) 0.67645(19) 0.0225(5) Uani 1 1 d . . . . .
C2 C 0.3796(2) 0.62360(8) 0.72047(18) 0.0193(5) Uani 1 1 d . . . . .
C9 C 0.4796(2) 0.70444(9) 0.7018(2) 0.0299(6) Uani 1 1 d . . . . .
H9 H 0.428221 0.718858 0.749891 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5647(3) 0.73271(10) 0.6569(3) 0.0369(7) Uani 1 1 d . . . . .
H8 H 0.570175 0.766532 0.673090 0.044 Uiso 1 1 calc R U . . .
C7 C 0.6411(3) 0.71186(11) 0.5890(3) 0.0401(7) Uani 1 1 d . . . . .
H7 H 0.699880 0.731191 0.559508 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6323(3) 0.66277(11) 0.5637(3) 0.0406(7) Uani 1 1 d . . . . .
H6 H 0.685353 0.648408 0.517170 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3023(2) 0.46986(9) 0.7435(2) 0.0309(6) Uani 1 1 d . . . . .
C10 C 0.4922(2) 0.59266(9) 0.9108(2) 0.0281(6) Uani 1 1 d . . . . .
C19 C 0.3795(3) 0.47887(11) 0.6510(3) 0.0558(10) Uani 1 1 d . . . . .
H19A H 0.446386 0.499463 0.678000 0.084 Uiso 1 1 calc R U . . .
H19B H 0.333484 0.495277 0.589663 0.084 Uiso 1 1 calc R U . . .
H19C H 0.408871 0.447702 0.625286 0.084 Uiso 1 1 calc R U . . .
C18 C 0.1871(2) 0.49785(9) 0.8882(2) 0.0237(5) Uani 1 1 d . . . . .
C17 C 0.1545(2) 0.44956(9) 0.9063(2) 0.0258(5) Uani 1 1 d . . . . .
H17 H 0.103804 0.442770 0.962229 0.031 Uiso 1 1 calc R U . . .
C16 C 0.1941(2) 0.41145(9) 0.8452(2) 0.0315(6) Uani 1 1 d . . . . .
C15 C 0.2690(3) 0.42223(10) 0.7654(3) 0.0384(7) Uani 1 1 d . . . . .
H15 H 0.298873 0.396354 0.724132 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2605(2) 0.50882(8) 0.80483(19) 0.0211(5) Uani 1 1 d . . . . .
C13 C 0.4456(3) 0.56837(10) 1.0109(2) 0.0358(6) Uani 1 1 d . . . . .
H13A H 0.510769 0.563386 1.068385 0.054 Uiso 1 1 calc R U . . .
H13B H 0.410454 0.536847 0.988990 0.054 Uiso 1 1 calc R U . . .
H13C H 0.385716 0.589259 1.039684 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5887(2) 0.56169(11) 0.8665(3) 0.0383(7) Uani 1 1 d . . . . .
H12A H 0.654621 0.558198 0.923859 0.057 Uiso 1 1 calc R U . . .
H12B H 0.616468 0.577553 0.801469 0.057 Uiso 1 1 calc R U . . .
H12C H 0.556988 0.529447 0.845856 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5393(3) 0.64332(10) 0.9435(2) 0.0405(7) Uani 1 1 d . . . . .
H11A H 0.595709 0.640737 1.009283 0.061 Uiso 1 1 calc R U . . .
H11B H 0.473645 0.664413 0.959725 0.061 Uiso 1 1 calc R U . . .
H11C H 0.578813 0.657266 0.882449 0.061 Uiso 1 1 calc R U . . .
C20 C 0.1859(3) 0.72706(11) 0.5430(2) 0.0398(7) Uani 1 1 d . . . . .
H20A H 0.193794 0.722171 0.464143 0.060 Uiso 1 1 calc R U . . .
H20B H 0.258974 0.717044 0.586104 0.060 Uiso 1 1 calc R U . . .
H20C H 0.170822 0.761563 0.556875 0.060 Uiso 1 1 calc R U . . .
C21 C -0.0333(3) 0.71407(12) 0.5145(3) 0.0513(9) Uani 1 1 d . . . . .
H21A H -0.023877 0.715829 0.435170 0.077 Uiso 1 1 calc R U . . .
H21B H -0.053370 0.746394 0.541378 0.077 Uiso 1 1 calc R U . . .
H21C H -0.096538 0.691093 0.527027 0.077 Uiso 1 1 calc R U . . .
C23 C 0.1920(4) 0.77503(12) 0.8028(3) 0.0611(11) Uani 1 1 d . . . . .
H23A H 0.187410 0.804398 0.848086 0.092 Uiso 1 1 calc R U . . .
H23B H 0.207622 0.784285 0.727617 0.092 Uiso 1 1 calc R U . . .
H23C H 0.255925 0.754121 0.835155 0.092 Uiso 1 1 calc R U . . .
C22 C -0.0597(3) 0.65978(11) 0.7452(3) 0.0454(8) Uani 1 1 d . . . . .
H22 H -0.121777 0.680500 0.704763 0.055 Uiso 1 1 calc R U . . .
C24 C -0.0292(5) 0.78001(15) 0.7585(4) 0.0848(15) Uani 1 1 d . . . . .
H24A H -0.036756 0.806514 0.811417 0.127 Uiso 1 1 calc R U . . .
H24B H -0.101707 0.760556 0.751978 0.127 Uiso 1 1 calc R U . . .
H24C H -0.016185 0.793712 0.686098 0.127 Uiso 1 1 calc R U . . .
C25 C 0.0834(2) 0.69656(10) 0.5773(2) 0.0336(6) Uani 1 1 d . . . . .
H25 H 0.096760 0.663303 0.547276 0.040 Uiso 1 1 calc R U . . .
C26 C -0.0860(3) 0.65702(14) 0.8665(3) 0.0618(11) Uani 1 1 d . . . . .
H26A H -0.161529 0.640412 0.871476 0.093 Uiso 1 1 calc R U . . .
H26B H -0.090278 0.690037 0.896526 0.093 Uiso 1 1 calc R U . . .
H26C H -0.023075 0.638859 0.908997 0.093 Uiso 1 1 calc R U . . .
C29 C 0.1521(3) 0.35968(10) 0.8632(3) 0.0419(7) Uani 1 1 d . . . . .
H29A H 0.141356 0.342665 0.792037 0.063 Uiso 1 1 calc R U . . .
H29B H 0.076920 0.360594 0.896454 0.063 Uiso 1 1 calc R U . . .
H29C H 0.210977 0.342433 0.912705 0.063 Uiso 1 1 calc R U . . .
C28 C -0.0667(3) 0.60934(12) 0.6936(3) 0.0553(9) Uani 1 1 d . . . . .
H28A H -0.145079 0.595489 0.700113 0.083 Uiso 1 1 calc R U . . .
H28B H -0.006606 0.588292 0.731973 0.083 Uiso 1 1 calc R U . . .
H28C H -0.052902 0.611698 0.615282 0.083 Uiso 1 1 calc R U . . .
C30 C 0.1376(3) 0.53694(10) 0.9570(2) 0.0366(7) Uani 1 1 d . . . . .
H30A H 0.189599 0.565458 0.959746 0.055 Uiso 1 1 calc R U . . .
H30B H 0.132122 0.524698 1.032184 0.055 Uiso 1 1 calc R U . . .
H30C H 0.058932 0.546174 0.924151 0.055 Uiso 1 1 calc R U . . .
C31 C 0.0756(3) 0.74753(10) 0.7991(3) 0.0440(8) Uani 1 1 d . . . . .
H31 H 0.064326 0.739689 0.877806 0.053 Uiso 1 1 calc R U . . .
B1_1 B 0.233(3) 0.5894(13) 0.5483(7) 0.0280(7) Uani 0.650(4) 1 d D U P A 1
O1_1 O 0.1611(4) 0.55064(16) 0.5154(4) 0.0298(9) Uani 0.650(4) 1 d D U P A 1
O2_1 O 0.2596(3) 0.61925(14) 0.4626(3) 0.0280(8) Uani 0.650(4) 1 d D U P A 1
C1_1 C 0.2131(5) 0.5957(2) 0.3598(5) 0.0348(9) Uani 0.650(4) 1 d D U P A 1
C2_1 C 0.3148(5) 0.5676(2) 0.3190(5) 0.0513(13) Uani 0.650(4) 1 d D U P A 1
H2A_1 H 0.380095 0.589933 0.309192 0.077 Uiso 0.650(4) 1 calc R U P A 1
H2B_1 H 0.289047 0.552085 0.248175 0.077 Uiso 0.650(4) 1 calc R U P A 1
H2C_1 H 0.341066 0.542524 0.373261 0.077 Uiso 0.650(4) 1 calc R U P A 1
C3_1 C 0.1738(5) 0.6357(2) 0.2774(4) 0.0470(12) Uani 0.650(4) 1 d D U P A 1
H3A_1 H 0.138003 0.620925 0.208834 0.071 Uiso 0.650(4) 1 calc R U P A 1
H3B_1 H 0.242309 0.655175 0.261365 0.071 Uiso 0.650(4) 1 calc R U P A 1
H3C_1 H 0.115899 0.656653 0.308963 0.071 Uiso 0.650(4) 1 calc R U P A 1
C4_1 C 0.1119(4) 0.56343(19) 0.3978(3) 0.0373(8) Uani 0.650(4) 1 d D U P A 1
C5_1 C 0.1027(7) 0.5126(2) 0.3444(5) 0.0604(15) Uani 0.650(4) 1 d D U P A 1
H5A_1 H 0.083777 0.515914 0.264385 0.091 Uiso 0.650(4) 1 calc R U P A 1
H5B_1 H 0.040400 0.493928 0.375740 0.091 Uiso 0.650(4) 1 calc R U P A 1
H5C_1 H 0.178141 0.495491 0.359025 0.091 Uiso 0.650(4) 1 calc R U P A 1
C6_1 C -0.0069(4) 0.5869(2) 0.3912(4) 0.0526(13) Uani 0.650(4) 1 d D U P A 1
H6A_1 H -0.037381 0.590468 0.313426 0.079 Uiso 0.650(4) 1 calc R U P A 1
H6B_1 H -0.000446 0.619055 0.426165 0.079 Uiso 0.650(4) 1 calc R U P A 1
H6C_1 H -0.060956 0.566527 0.429484 0.079 Uiso 0.650(4) 1 calc R U P A 1
B1_10 B 0.236(6) 0.590(2) 0.5464(12) 0.0280(7) Uani 0.350(4) 1 d D U P A 2
O1_10 O 0.1404(8) 0.5606(3) 0.5151(8) 0.0303(12) Uani 0.350(4) 1 d D U P A 2
O2_10 O 0.2896(7) 0.6073(3) 0.4578(7) 0.0302(11) Uani 0.350(4) 1 d D U P A 2
C1_10 C 0.2273(10) 0.5882(4) 0.3567(9) 0.0355(11) Uani 0.350(4) 1 d D U P A 2
C2_10 C 0.3120(10) 0.5811(4) 0.2718(8) 0.0453(19) Uani 0.350(4) 1 d D U P A 2
H2A_10 H 0.271914 0.564800 0.207002 0.068 Uiso 0.350(4) 1 calc R U P A 2
H2B_10 H 0.378104 0.560954 0.302608 0.068 Uiso 0.350(4) 1 calc R U P A 2
H2C_10 H 0.341613 0.612810 0.249825 0.068 Uiso 0.350(4) 1 calc R U P A 2
C3_10 C 0.1333(10) 0.6256(4) 0.3136(10) 0.054(2) Uani 0.350(4) 1 d D U P A 2
H3A_10 H 0.109086 0.619113 0.235377 0.081 Uiso 0.350(4) 1 calc R U P A 2
H3B_10 H 0.166182 0.658498 0.321547 0.081 Uiso 0.350(4) 1 calc R U P A 2
H3C_10 H 0.064608 0.622892 0.356277 0.081 Uiso 0.350(4) 1 calc R U P A 2
C4_10 C 0.1668(8) 0.5415(3) 0.3970(6) 0.0347(11) Uani 0.350(4) 1 d D U P A 2
C5_10 C 0.2519(8) 0.4975(3) 0.3913(8) 0.0458(19) Uani 0.350(4) 1 d D U P A 2
H5A_10 H 0.254872 0.487706 0.313985 0.069 Uiso 0.350(4) 1 calc R U P A 2
H5B_10 H 0.223425 0.470178 0.433445 0.069 Uiso 0.350(4) 1 calc R U P A 2
H5C_10 H 0.331044 0.506848 0.422748 0.069 Uiso 0.350(4) 1 calc R U P A 2
C6_10 C 0.0480(9) 0.5269(4) 0.3462(9) 0.0467(19) Uani 0.350(4) 1 d D U P A 2
H6A_10 H 0.051877 0.520488 0.267218 0.070 Uiso 0.350(4) 1 calc R U P A 2
H6B_10 H -0.008347 0.553210 0.355431 0.070 Uiso 0.350(4) 1 calc R U P A 2
H6C_10 H 0.022393 0.497344 0.382420 0.070 Uiso 0.350(4) 1 calc R U P A 2


_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 C2 2.029(2) . ?
Rh1 N1 2.127(2) . ?
Rh1 C1 2.177(2) . ?
Rh1 P1 2.3040(9) . ?
Rh1 B1 2.323(3) . ?
Rh1 Cl1 2.3558(8) . ?
C1 C2 1.444(3) . ?
C1 B1_1 1.526(11) . ?
C1 B1_10 1.540(18) . ?
C1 B1 1.556(3) . ?
P1 C22 1.850(3) . ?
P1 C31 1.854(3) . ?
P1 C25 1.856(3) . ?
N1 C2 1.461(3) . ?
N1 C10 1.486(3) . ?
N1 B1 1.513(3) . ?
B1 C14 1.571(3) . ?
B1 C2 2.066(4) . ?
C4 C6 1.390(4) . ?
C4 C3 1.395(4) . ?
C4 H4 0.9500 . ?
C3 C9 1.388(3) . ?
C3 C2 1.480(3) . ?
C9 C8 1.392(4) . ?
C9 H9 0.9500 . ?
C8 C7 1.377(4) . ?
C8 H8 0.9500 . ?
C7 C6 1.384(4) . ?
C7 H7 0.9500 . ?
C6 H6 0.9500 . ?
C5 C15 1.394(4) . ?
C5 C14 1.411(3) . ?
C5 C19 1.510(4) . ?
C10 C13 1.524(4) . ?
C10 C12 1.526(4) . ?
C10 C11 1.530(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 C17 1.400(3) . ?
C18 C14 1.404(3) . ?
C18 C30 1.502(4) . ?
C17 C16 1.382(4) . ?
C17 H17 0.9500 . ?
C16 C15 1.381(4) . ?
C16 C29 1.522(4) . ?
C15 H15 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C20 C25 1.525(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C25 1.546(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C31 1.522(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 C28 1.519(5) . ?
C22 C26 1.532(5) . ?
C22 H22 1.0000 . ?
C24 C31 1.535(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
B1_1 O2_1 1.379(14) . ?
B1_1 O1_1 1.381(11) . ?
O1_1 C4_1 1.526(6) . ?
O2_1 C1_1 1.462(6) . ?
C1_1 C2_1 1.512(7) . ?
C1_1 C3_1 1.525(7) . ?
C1_1 C4_1 1.556(7) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 C6_1 1.494(7) . ?
C4_1 C5_1 1.539(8) . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
B1_10 O1_10 1.371(16) . ?
B1_10 O2_10 1.376(16) . ?
O1_10 C4_10 1.581(11) . ?
O2_10 C1_10 1.457(11) . ?
C1_10 C2_10 1.488(12) . ?
C1_10 C3_10 1.539(12) . ?
C1_10 C4_10 1.557(11) . ?
C2_10 H2A_10 0.9800 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?
C4_10 C6_10 1.488(11) . ?
C4_10 C5_10 1.554(11) . ?
C5_10 H5A_10 0.9800 . ?
C5_10 H5B_10 0.9800 . ?
C5_10 H5C_10 0.9800 . ?
C6_10 H6A_10 0.9800 . ?
C6_10 H6B_10 0.9800 . ?
C6_10 H6C_10 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
C2 Rh1 N1 41.08(8) . . ?
C2 Rh1 C1 39.97(9) . . ?
N1 Rh1 C1 60.03(8) . . ?
C2 Rh1 P1 122.18(7) . . ?
N1 Rh1 P1 162.19(5) . . ?
C1 Rh1 P1 103.48(7) . . ?
C2 Rh1 B1 56.21(9) . . ?
N1 Rh1 B1 39.45(8) . . ?
C1 Rh1 B1 40.30(8) . . ?
P1 Rh1 B1 132.12(7) . . ?
C2 Rh1 Cl1 133.54(7) . . ?
N1 Rh1 Cl1 104.10(6) . . ?
C1 Rh1 Cl1 161.99(6) . . ?
P1 Rh1 Cl1 93.17(3) . . ?
B1 Rh1 Cl1 122.18(7) . . ?
C2 C1 B1_1 132.3(4) . . ?
C2 C1 B1_10 131.1(6) . . ?
C2 C1 B1 86.96(18) . . ?
B1_1 C1 B1 135.9(10) . . ?
B1_10 C1 B1 136.4(19) . . ?
C2 C1 Rh1 64.46(13) . . ?
B1_1 C1 Rh1 134.5(18) . . ?
B1_10 C1 Rh1 135(3) . . ?
B1 C1 Rh1 74.89(13) . . ?
C22 P1 C31 103.13(15) . . ?
C22 P1 C25 103.30(15) . . ?
C31 P1 C25 110.24(13) . . ?
C22 P1 Rh1 112.51(10) . . ?
C31 P1 Rh1 112.55(11) . . ?
C25 P1 Rh1 114.20(9) . . ?
C2 N1 C10 130.49(19) . . ?
C2 N1 B1 88.00(17) . . ?
C10 N1 B1 136.50(19) . . ?
C2 N1 Rh1 65.84(12) . . ?
C10 N1 Rh1 131.94(16) . . ?
B1 N1 Rh1 77.28(13) . . ?
N1 B1 C1 89.11(18) . . ?
N1 B1 C14 131.8(2) . . ?
C1 B1 C14 137.4(2) . . ?
N1 B1 C2 44.96(11) . . ?
C1 B1 C2 44.26(12) . . ?
C14 B1 C2 167.4(2) . . ?
N1 B1 Rh1 63.27(12) . . ?
C1 B1 Rh1 64.81(12) . . ?
C14 B1 Rh1 137.53(17) . . ?
C2 B1 Rh1 54.68(9) . . ?
C6 C4 C3 120.1(3) . . ?
C6 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C9 C3 C4 119.4(2) . . ?
C9 C3 C2 122.4(2) . . ?
C4 C3 C2 118.2(2) . . ?
C1 C2 N1 95.69(18) . . ?
C1 C2 C3 133.2(2) . . ?
N1 C2 C3 126.9(2) . . ?
C1 C2 Rh1 75.57(14) . . ?
N1 C2 Rh1 73.08(12) . . ?
C3 C2 Rh1 130.13(17) . . ?
C1 C2 B1 48.77(13) . . ?
N1 C2 B1 47.05(12) . . ?
C3 C2 B1 160.10(19) . . ?
Rh1 C2 B1 69.12(10) . . ?
C3 C9 C8 120.1(3) . . ?
C3 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 C4 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C4 C6 H6 120.0 . . ?
C15 C5 C14 120.0(2) . . ?
C15 C5 C19 118.9(2) . . ?
C14 C5 C19 121.1(2) . . ?
N1 C10 C13 107.2(2) . . ?
N1 C10 C12 108.0(2) . . ?
C13 C10 C12 110.6(2) . . ?
N1 C10 C11 111.2(2) . . ?
C13 C10 C11 109.3(2) . . ?
C12 C10 C11 110.5(2) . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 C14 120.1(2) . . ?
C17 C18 C30 118.1(2) . . ?
C14 C18 C30 121.8(2) . . ?
C16 C17 C18 121.9(2) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C15 C16 C17 117.9(2) . . ?
C15 C16 C29 121.6(3) . . ?
C17 C16 C29 120.5(3) . . ?
C16 C15 C5 122.1(3) . . ?
C16 C15 H15 119.0 . . ?
C5 C15 H15 119.0 . . ?
C18 C14 C5 118.1(2) . . ?
C18 C14 B1 124.8(2) . . ?
C5 C14 B1 117.1(2) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C20 H20A 109.5 . . ?
C25 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C25 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 H21A 109.5 . . ?
C25 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C25 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C31 C23 H23A 109.5 . . ?
C31 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C31 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C22 C26 110.2(3) . . ?
C28 C22 P1 110.4(2) . . ?
C26 C22 P1 112.3(3) . . ?
C28 C22 H22 108.0 . . ?
C26 C22 H22 108.0 . . ?
P1 C22 H22 108.0 . . ?
C31 C24 H24A 109.5 . . ?
C31 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C31 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C21 109.8(2) . . ?
C20 C25 P1 113.7(2) . . ?
C21 C25 P1 117.5(2) . . ?
C20 C25 H25 104.8 . . ?
C21 C25 H25 104.8 . . ?
P1 C25 H25 104.8 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C29 H29A 109.5 . . ?
C16 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C16 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C18 C30 H30A 109.5 . . ?
C18 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C18 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C24 111.7(3) . . ?
C23 C31 P1 111.3(2) . . ?
C24 C31 P1 116.4(3) . . ?
C23 C31 H31 105.5 . . ?
C24 C31 H31 105.5 . . ?
P1 C31 H31 105.5 . . ?
O2_1 B1_1 O1_1 113.8(7) . . ?
O2_1 B1_1 C1 125.1(7) . . ?
O1_1 B1_1 C1 121.0(11) . . ?
B1_1 O1_1 C4_1 104.5(10) . . ?
B1_1 O2_1 C1_1 107.2(6) . . ?
O2_1 C1_1 C2_1 106.2(5) . . ?
O2_1 C1_1 C3_1 107.6(4) . . ?
C2_1 C1_1 C3_1 109.8(5) . . ?
O2_1 C1_1 C4_1 102.6(4) . . ?
C2_1 C1_1 C4_1 114.7(5) . . ?
C3_1 C1_1 C4_1 115.1(5) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C1_1 C3_1 H3A_1 109.5 . . ?
C1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C6_1 C4_1 O1_1 113.7(4) . . ?
C6_1 C4_1 C5_1 110.0(4) . . ?
O1_1 C4_1 C5_1 101.0(4) . . ?
C6_1 C4_1 C1_1 115.5(4) . . ?
O1_1 C4_1 C1_1 101.0(4) . . ?
C5_1 C4_1 C1_1 114.4(5) . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C4_1 C6_1 H6A_1 109.5 . . ?
C4_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C4_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
O1_10 B1_10 O2_10 112.7(11) . . ?
O1_10 B1_10 C1 121.5(10) . . ?
O2_10 B1_10 C1 125.3(18) . . ?
B1_10 O1_10 C4_10 103(2) . . ?
B1_10 O2_10 C1_10 108.4(9) . . ?
O2_10 C1_10 C2_10 109.6(9) . . ?
O2_10 C1_10 C3_10 108.4(8) . . ?
C2_10 C1_10 C3_10 109.0(9) . . ?
O2_10 C1_10 C4_10 103.1(7) . . ?
C2_10 C1_10 C4_10 116.3(9) . . ?
C3_10 C1_10 C4_10 110.0(9) . . ?
C1_10 C2_10 H2A_10 109.5 . . ?
C1_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
C1_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?
C1_10 C3_10 H3A_10 109.5 . . ?
C1_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
C1_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?
C6_10 C4_10 C5_10 108.6(7) . . ?
C6_10 C4_10 C1_10 120.2(8) . . ?
C5_10 C4_10 C1_10 109.3(7) . . ?
C6_10 C4_10 O1_10 103.0(8) . . ?
C5_10 C4_10 O1_10 118.0(7) . . ?
C1_10 C4_10 O1_10 98.0(7) . . ?
C4_10 C5_10 H5A_10 109.5 . . ?
C4_10 C5_10 H5B_10 109.5 . . ?
H5A_10 C5_10 H5B_10 109.5 . . ?
C4_10 C5_10 H5C_10 109.5 . . ?
H5A_10 C5_10 H5C_10 109.5 . . ?
H5B_10 C5_10 H5C_10 109.5 . . ?
C4_10 C6_10 H6A_10 109.5 . . ?
C4_10 C6_10 H6B_10 109.5 . . ?
H6A_10 C6_10 H6B_10 109.5 . . ?
C4_10 C6_10 H6C_10 109.5 . . ?
H6A_10 C6_10 H6C_10 109.5 . . ?
H6B_10 C6_10 H6C_10 109.5 . . ?

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
C2 N1 B1 C1 -3.62(17) . . . . ?
C10 N1 B1 C1 -158.7(3) . . . . ?
Rh1 N1 B1 C1 62.05(13) . . . . ?
C2 N1 B1 C14 163.2(3) . . . . ?
C10 N1 B1 C14 8.1(5) . . . . ?
Rh1 N1 B1 C14 -131.1(3) . . . . ?
C10 N1 B1 C2 -155.1(3) . . . . ?
Rh1 N1 B1 C2 65.68(12) . . . . ?
C2 N1 B1 Rh1 -65.68(12) . . . . ?
C10 N1 B1 Rh1 139.2(3) . . . . ?
C2 C1 B1 N1 3.67(17) . . . . ?
B1_1 C1 B1 N1 160(2) . . . . ?
B1_10 C1 B1 N1 158(4) . . . . ?
Rh1 C1 B1 N1 -60.68(12) . . . . ?
C2 C1 B1 C14 -161.8(3) . . . . ?
B1_1 C1 B1 C14 -6(2) . . . . ?
B1_10 C1 B1 C14 -8(4) . . . . ?
Rh1 C1 B1 C14 133.9(3) . . . . ?
B1_1 C1 B1 C2 156(2) . . . . ?
B1_10 C1 B1 C2 154(4) . . . . ?
Rh1 C1 B1 C2 -64.35(12) . . . . ?
C2 C1 B1 Rh1 64.35(12) . . . . ?
B1_1 C1 B1 Rh1 -140(2) . . . . ?
B1_10 C1 B1 Rh1 -141(4) . . . . ?
C6 C4 C3 C9 1.1(4) . . . . ?
C6 C4 C3 C2 -179.5(2) . . . . ?
B1_1 C1 C2 N1 -161(2) . . . . ?
B1_10 C1 C2 N1 -160(4) . . . . ?
B1 C1 C2 N1 -3.82(18) . . . . ?
Rh1 C1 C2 N1 70.87(13) . . . . ?
B1_1 C1 C2 C3 -4(3) . . . . ?
B1_10 C1 C2 C3 -3(5) . . . . ?
B1 C1 C2 C3 153.1(3) . . . . ?
Rh1 C1 C2 C3 -132.2(3) . . . . ?
B1_1 C1 C2 Rh1 128(2) . . . . ?
B1_10 C1 C2 Rh1 129(4) . . . . ?
B1 C1 C2 Rh1 -74.69(13) . . . . ?
B1_1 C1 C2 B1 -157(3) . . . . ?
B1_10 C1 C2 B1 -157(5) . . . . ?
Rh1 C1 C2 B1 74.69(13) . . . . ?
C10 N1 C2 C1 161.5(2) . . . . ?
B1 N1 C2 C1 3.93(18) . . . . ?
Rh1 N1 C2 C1 -73.02(14) . . . . ?
C10 N1 C2 C3 2.4(4) . . . . ?
B1 N1 C2 C3 -155.2(2) . . . . ?
Rh1 N1 C2 C3 127.9(2) . . . . ?
C10 N1 C2 Rh1 -125.5(2) . . . . ?
B1 N1 C2 Rh1 76.95(13) . . . . ?
C10 N1 C2 B1 157.6(3) . . . . ?
Rh1 N1 C2 B1 -76.95(13) . . . . ?
C9 C3 C2 C1 119.2(3) . . . . ?
C4 C3 C2 C1 -60.2(4) . . . . ?
C9 C3 C2 N1 -89.9(3) . . . . ?
C4 C3 C2 N1 90.7(3) . . . . ?
C9 C3 C2 Rh1 9.1(3) . . . . ?
C4 C3 C2 Rh1 -170.33(18) . . . . ?
C9 C3 C2 B1 -154.4(5) . . . . ?
C4 C3 C2 B1 26.2(7) . . . . ?
C4 C3 C9 C8 0.3(4) . . . . ?
C2 C3 C9 C8 -179.1(2) . . . . ?
C3 C9 C8 C7 -1.4(4) . . . . ?
C9 C8 C7 C6 1.0(5) . . . . ?
C8 C7 C6 C4 0.4(5) . . . . ?
C3 C4 C6 C7 -1.4(4) . . . . ?
C2 N1 C10 C13 166.3(2) . . . . ?
B1 N1 C10 C13 -47.3(4) . . . . ?
Rh1 N1 C10 C13 73.8(3) . . . . ?
C2 N1 C10 C12 -74.5(3) . . . . ?
B1 N1 C10 C12 71.9(3) . . . . ?
Rh1 N1 C10 C12 -167.03(17) . . . . ?
C2 N1 C10 C11 46.9(4) . . . . ?
B1 N1 C10 C11 -166.7(3) . . . . ?
Rh1 N1 C10 C11 -45.6(3) . . . . ?
C14 C18 C17 C16 1.0(4) . . . . ?
C30 C18 C17 C16 178.7(3) . . . . ?
C18 C17 C16 C15 0.9(4) . . . . ?
C18 C17 C16 C29 -176.9(3) . . . . ?
C17 C16 C15 C5 -1.8(4) . . . . ?
C29 C16 C15 C5 176.0(3) . . . . ?
C14 C5 C15 C16 1.0(5) . . . . ?
C19 C5 C15 C16 -176.9(3) . . . . ?
C17 C18 C14 C5 -1.8(4) . . . . ?
C30 C18 C14 C5 -179.5(3) . . . . ?
C17 C18 C14 B1 176.7(2) . . . . ?
C30 C18 C14 B1 -1.0(4) . . . . ?
C15 C5 C14 C18 0.9(4) . . . . ?
C19 C5 C14 C18 178.7(3) . . . . ?
C15 C5 C14 B1 -177.7(3) . . . . ?
C19 C5 C14 B1 0.1(4) . . . . ?
N1 B1 C14 C18 81.2(3) . . . . ?
C1 B1 C14 C18 -118.4(3) . . . . ?
C2 B1 C14 C18 150.6(8) . . . . ?
Rh1 B1 C14 C18 -13.5(4) . . . . ?
N1 B1 C14 C5 -100.3(3) . . . . ?
C1 B1 C14 C5 60.1(4) . . . . ?
C2 B1 C14 C5 -30.9(10) . . . . ?
Rh1 B1 C14 C5 165.0(2) . . . . ?
C31 P1 C22 C28 -179.0(2) . . . . ?
C25 P1 C22 C28 66.2(3) . . . . ?
Rh1 P1 C22 C28 -57.4(3) . . . . ?
C31 P1 C22 C26 -55.6(3) . . . . ?
C25 P1 C22 C26 -170.5(2) . . . . ?
Rh1 P1 C22 C26 65.9(3) . . . . ?
C22 P1 C25 C20 170.4(2) . . . . ?
C31 P1 C25 C20 60.8(2) . . . . ?
Rh1 P1 C25 C20 -67.1(2) . . . . ?
C22 P1 C25 C21 40.2(3) . . . . ?
C31 P1 C25 C21 -69.4(3) . . . . ?
Rh1 P1 C25 C21 162.76(19) . . . . ?
C22 P1 C31 C23 175.5(2) . . . . ?
C25 P1 C31 C23 -74.8(3) . . . . ?
Rh1 P1 C31 C23 54.0(3) . . . . ?
C22 P1 C31 C24 -55.0(3) . . . . ?
C25 P1 C31 C24 54.7(3) . . . . ?
Rh1 P1 C31 C24 -176.5(3) . . . . ?
C2 C1 B1_1 O2_1 -13(5) . . . . ?
B1 C1 B1_1 O2_1 -160(2) . . . . ?
Rh1 C1 B1_1 O2_1 81(4) . . . . ?
C2 C1 B1_1 O1_1 162.6(17) . . . . ?
B1 C1 B1_1 O1_1 16(5) . . . . ?
Rh1 C1 B1_1 O1_1 -103(3) . . . . ?
O2_1 B1_1 O1_1 C4_1 -14(4) . . . . ?
C1 B1_1 O1_1 C4_1 169(3) . . . . ?
O1_1 B1_1 O2_1 C1_1 -7(4) . . . . ?
C1 B1_1 O2_1 C1_1 169(3) . . . . ?
B1_1 O2_1 C1_1 C2_1 -95(2) . . . . ?
B1_1 O2_1 C1_1 C3_1 147(2) . . . . ?
B1_1 O2_1 C1_1 C4_1 25(2) . . . . ?
B1_1 O1_1 C4_1 C6_1 -96(2) . . . . ?
B1_1 O1_1 C4_1 C5_1 146(2) . . . . ?
B1_1 O1_1 C4_1 C1_1 28(2) . . . . ?
O2_1 C1_1 C4_1 C6_1 91.1(5) . . . . ?
C2_1 C1_1 C4_1 C6_1 -154.4(5) . . . . ?
C3_1 C1_1 C4_1 C6_1 -25.5(6) . . . . ?
O2_1 C1_1 C4_1 O1_1 -32.1(5) . . . . ?
C2_1 C1_1 C4_1 O1_1 82.5(6) . . . . ?
C3_1 C1_1 C4_1 O1_1 -148.6(5) . . . . ?
O2_1 C1_1 C4_1 C5_1 -139.7(5) . . . . ?
C2_1 C1_1 C4_1 C5_1 -25.1(7) . . . . ?
C3_1 C1_1 C4_1 C5_1 103.8(6) . . . . ?
C2 C1 B1_10 O1_10 -179(4) . . . . ?
B1 C1 B1_10 O1_10 36(10) . . . . ?
Rh1 C1 B1_10 O1_10 -85(7) . . . . ?
C2 C1 B1_10 O2_10 9(10) . . . . ?
B1 C1 B1_10 O2_10 -136(4) . . . . ?
Rh1 C1 B1_10 O2_10 103(7) . . . . ?
O2_10 B1_10 O1_10 C4_10 24(7) . . . . ?
C1 B1_10 O1_10 C4_10 -148(6) . . . . ?
O1_10 B1_10 O2_10 C1_10 -1(7) . . . . ?
C1 B1_10 O2_10 C1_10 171(5) . . . . ?
B1_10 O2_10 C1_10 C2_10 -148(4) . . . . ?
B1_10 O2_10 C1_10 C3_10 94(4) . . . . ?
B1_10 O2_10 C1_10 C4_10 -23(4) . . . . ?
O2_10 C1_10 C4_10 C6_10 144.5(8) . . . . ?
C2_10 C1_10 C4_10 C6_10 -95.6(12) . . . . ?
C3_10 C1_10 C4_10 C6_10 29.0(12) . . . . ?
O2_10 C1_10 C4_10 C5_10 -89.1(8) . . . . ?
C2_10 C1_10 C4_10 C5_10 30.8(11) . . . . ?
C3_10 C1_10 C4_10 C5_10 155.4(8) . . . . ?
O2_10 C1_10 C4_10 O1_10 34.4(9) . . . . ?
C2_10 C1_10 C4_10 O1_10 154.3(9) . . . . ?
C3_10 C1_10 C4_10 O1_10 -81.1(9) . . . . ?
B1_10 O1_10 C4_10 C6_10 -159(4) . . . . ?
B1_10 O1_10 C4_10 C5_10 82(4) . . . . ?
B1_10 O1_10 C4_10 C1_10 -35(4) . . . . ?

_refine_diff_density_max         1.783
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_test_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1997140'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H51 B Cl Fe N P Rh'
_chemical_formula_sum            'C34 H51 B Cl Fe N P Rh'
_chemical_formula_weight         709.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.500(3)
_cell_length_b                   10.9446(14)
_cell_length_c                   16.701(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.868(18)
_cell_angle_gamma                90
_cell_volume                     3331.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9648
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.10
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.314
_exptl_crystal_size_min          0.295
_exptl_absorpt_coefficient_mu    1.083
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 -1.00 0.1320
-1.00 1.00 1.00 0.1640
1.00 -1.00 0.00 0.1560
-1.00 1.00 0.00 0.2290
0.00 -1.00 0.00 0.1610
0.00 1.00 0.00 0.1850
-1.00 -1.00 0.00 0.1800
1.00 1.00 0.00 0.1080
-1.00 0.00 0.00 0.1640
1.00 0.00 0.00 0.1110
-1.00 -1.00 1.00 0.1810
1.00 1.00 -1.00 0.1710
0.00 -1.00 1.00 0.1750
-1.00 0.00 1.00 0.1320
1.00 0.00 -1.00 0.1450
1.00 -1.00 1.00 0.1810
-1.00 1.00 -1.00 0.2370
0.00 0.00 1.00 0.1240
0.00 0.00 -1.00 0.1470
-1.00 0.00 -1.00 0.1570
1.00 0.00 1.00 0.1390
0.00 -1.00 -1.00 0.1670
0.00 1.00 1.00 0.1270
-1.00 -1.00 -1.00 0.1720
1.00 1.00 1.00 0.1090

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            85277
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.235
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6810
_reflns_number_gt                6447
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+1.8956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6810
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_ref         0.0443
_refine_ls_wR_factor_gt          0.0434
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.004
_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 0.28627(2) 0.70687(2) 0.57962(2) 0.01112(4) Uani 1 1 d . . . . .
Fe1 Fe 0.10481(2) 1.02536(2) 0.65948(2) 0.01477(5) Uani 1 1 d . . . . .
P1 P 0.40048(2) 0.78998(3) 0.58259(2) 0.01208(7) Uani 1 1 d . . . . .
Cl1 Cl 0.29225(2) 0.59481(3) 0.45983(2) 0.02075(7) Uani 1 1 d . . . . .
N1 N 0.18174(6) 0.67333(10) 0.61250(6) 0.0126(2) Uani 1 1 d . . . . .
C1 C 0.26335(7) 0.76780(12) 0.69441(8) 0.0139(3) Uani 1 1 d . . . . .
H1 H 0.292105 0.815689 0.740067 0.017 Uiso 1 1 calc R U . . .
B2 B 0.23897(8) 0.63338(14) 0.68529(9) 0.0136(3) Uani 1 1 d . . . . .
C2 C 0.20533(7) 0.79910(12) 0.62921(8) 0.0131(3) Uani 1 1 d . . . . .
C7 C 0.28347(8) 0.30741(13) 0.77682(9) 0.0213(3) Uani 1 1 d . . . . .
H7 H 0.309031 0.235356 0.766578 0.026 Uiso 1 1 calc R U . . .
C6 C 0.24946(8) 0.31144(13) 0.84460(9) 0.0221(3) Uani 1 1 d . . . . .
C5 C 0.21303(8) 0.41850(14) 0.85884(8) 0.0202(3) Uani 1 1 d . . . . .
H5 H 0.188725 0.422710 0.904473 0.024 Uiso 1 1 calc R U . . .
C4 C 0.21132(7) 0.51939(13) 0.80798(8) 0.0162(3) Uani 1 1 d . . . . .
C3 C 0.24536(7) 0.51413(12) 0.73818(8) 0.0146(3) Uani 1 1 d . . . . .
C9 C 0.17418(8) 0.63464(14) 0.82951(8) 0.0199(3) Uani 1 1 d . . . . .
H9A H 0.135180 0.657201 0.784517 0.030 Uiso 1 1 calc R U . . .
H9B H 0.210274 0.700858 0.839363 0.030 Uiso 1 1 calc R U . . .
H9C H 0.152982 0.620713 0.878630 0.030 Uiso 1 1 calc R U . . .
C8 C 0.28143(7) 0.40584(13) 0.72301(8) 0.0176(3) Uani 1 1 d . . . . .
C10 C 0.25229(10) 0.20474(15) 0.90210(10) 0.0320(4) Uani 1 1 d . . . . .
H10A H 0.202651 0.186140 0.911649 0.048 Uiso 1 1 calc R U . . .
H10B H 0.283594 0.225399 0.953795 0.048 Uiso 1 1 calc R U . . .
H10C H 0.272478 0.133296 0.878258 0.048 Uiso 1 1 calc R U . . .
C20 C 0.17160(8) 1.13061(14) 0.60255(10) 0.0243(3) Uani 1 1 d . . . . .
H20 H 0.184304 1.213690 0.613866 0.029 Uiso 1 1 calc R U . . .
C21 C 0.10922(8) 1.01453(15) 0.78284(9) 0.0239(3) Uani 1 1 d . . . . .
H21 H 0.151662 0.998071 0.822109 0.029 Uiso 1 1 calc R U . . .
C22 C 0.08430(8) 1.13223(14) 0.75335(9) 0.0229(3) Uani 1 1 d . . . . .
H22 H 0.107123 1.208112 0.769609 0.027 Uiso 1 1 calc R U . . .
C23 C 0.01921(8) 1.11570(14) 0.69527(9) 0.0226(3) Uani 1 1 d . . . . .
H23 H -0.009013 1.178707 0.665783 0.027 Uiso 1 1 calc R U . . .
C24 C 0.00369(8) 0.98832(15) 0.68901(9) 0.0228(3) Uani 1 1 d . . . . .
H24 H -0.036686 0.951329 0.654772 0.027 Uiso 1 1 calc R U . . .
C25 C 0.05930(8) 0.92649(14) 0.74304(9) 0.0231(3) Uani 1 1 d . . . . .
H25 H 0.062555 0.840624 0.751190 0.028 Uiso 1 1 calc R U . . .
C26 C 0.44077(7) 0.85799(13) 0.68221(8) 0.0160(3) Uani 1 1 d . . . . .
H26 H 0.403126 0.917016 0.695101 0.019 Uiso 1 1 calc R U . . .
C27 C 0.45156(8) 0.76595(14) 0.75237(8) 0.0225(3) Uani 1 1 d . . . . .
H27A H 0.454734 0.809644 0.804076 0.034 Uiso 1 1 calc R U . . .
H27B H 0.496952 0.719931 0.752068 0.034 Uiso 1 1 calc R U . . .
H27C H 0.409885 0.709403 0.745852 0.034 Uiso 1 1 calc R U . . .
C28 C 0.51046(8) 0.93386(15) 0.68295(9) 0.0247(3) Uani 1 1 d . . . . .
H28A H 0.523999 0.973766 0.735930 0.037 Uiso 1 1 calc R U . . .
H28B H 0.501480 0.996075 0.640200 0.037 Uiso 1 1 calc R U . . .
H28C H 0.550501 0.880276 0.673198 0.037 Uiso 1 1 calc R U . . .
C29 C 0.39737(7) 0.92111(12) 0.51214(8) 0.0159(3) Uani 1 1 d . . . . .
H29 H 0.448134 0.954832 0.516508 0.019 Uiso 1 1 calc R U . . .
C30 C 0.34764(8) 1.02199(13) 0.53525(9) 0.0223(3) Uani 1 1 d . . . . .
H30A H 0.346301 1.090087 0.496922 0.033 Uiso 1 1 calc R U . . .
H30B H 0.366787 1.050806 0.590361 0.033 Uiso 1 1 calc R U . . .
H30C H 0.297942 0.989758 0.533282 0.033 Uiso 1 1 calc R U . . .
C31 C 0.37126(8) 0.88099(15) 0.42402(8) 0.0229(3) Uani 1 1 d . . . . .
H31A H 0.366823 0.952723 0.388393 0.034 Uiso 1 1 calc R U . . .
H31B H 0.323411 0.840765 0.419578 0.034 Uiso 1 1 calc R U . . .
H31C H 0.406853 0.823820 0.407731 0.034 Uiso 1 1 calc R U . . .
C32 C 0.46736(7) 0.68508(13) 0.54661(8) 0.0165(3) Uani 1 1 d . . . . .
H32 H 0.440304 0.648209 0.495330 0.020 Uiso 1 1 calc R U . . .
C33 C 0.48817(9) 0.57746(14) 0.60411(10) 0.0261(3) Uani 1 1 d . . . . .
H33A H 0.511994 0.514111 0.576321 0.039 Uiso 1 1 calc R U . . .
H33B H 0.443856 0.543860 0.620593 0.039 Uiso 1 1 calc R U . . .
H33C H 0.522012 0.605322 0.652314 0.039 Uiso 1 1 calc R U . . .
C34 C 0.53636(8) 0.74225(15) 0.52315(10) 0.0260(3) Uani 1 1 d . . . . .
H34A H 0.562886 0.680369 0.497200 0.039 Uiso 1 1 calc R U . . .
H34B H 0.568041 0.773106 0.572049 0.039 Uiso 1 1 calc R U . . .
H34C H 0.522288 0.809857 0.485206 0.039 Uiso 1 1 calc R U . . .
C13 C 0.04862(7) 0.65654(15) 0.60441(8) 0.0210(3) Uani 1 1 d . . . . .
H13A H 0.003581 0.620873 0.573920 0.032 Uiso 1 1 calc R U . . .
H13B H 0.044499 0.745821 0.603673 0.032 Uiso 1 1 calc R U . . .
H13C H 0.055844 0.627469 0.660719 0.032 Uiso 1 1 calc R U . . .
C12 C 0.11411(7) 0.61821(13) 0.56523(8) 0.0153(3) Uani 1 1 d . . . . .
C11 C 0.31838(8) 0.39124(14) 0.64970(9) 0.0228(3) Uani 1 1 d . . . . .
H11A H 0.322127 0.471128 0.624214 0.034 Uiso 1 1 calc R U . . .
H11B H 0.289386 0.335921 0.610616 0.034 Uiso 1 1 calc R U . . .
H11C H 0.367625 0.357209 0.666665 0.034 Uiso 1 1 calc R U . . .
C19 C 0.11107(9) 1.08796(14) 0.54548(9) 0.0238(3) Uani 1 1 d . . . . .
H19 H 0.076096 1.137861 0.512207 0.029 Uiso 1 1 calc R U . . .
C18 C 0.11153(8) 0.95767(13) 0.54646(8) 0.0195(3) Uani 1 1 d . . . . .
H18 H 0.076655 0.905933 0.514583 0.023 Uiso 1 1 calc R U . . .
C14 C 0.12449(8) 0.47985(13) 0.57098(9) 0.0234(3) Uani 1 1 d . . . . .
H14A H 0.081924 0.439364 0.538782 0.035 Uiso 1 1 calc R U . . .
H14B H 0.129258 0.454298 0.627878 0.035 Uiso 1 1 calc R U . . .
H14C H 0.168942 0.457125 0.549954 0.035 Uiso 1 1 calc R U . . .
C17 C 0.17420(7) 0.91818(12) 0.60431(8) 0.0156(3) Uani 1 1 d . . . . .
C16 C 0.20984(8) 1.02720(13) 0.63975(9) 0.0197(3) Uani 1 1 d . . . . .
H16 H 0.251986 1.029540 0.681183 0.024 Uiso 1 1 calc R U . . .
C15 C 0.10385(8) 0.65541(14) 0.47577(8) 0.0188(3) Uani 1 1 d . . . . .
H15A H 0.059066 0.617721 0.446185 0.028 Uiso 1 1 calc R U . . .
H15B H 0.146150 0.627832 0.452405 0.028 Uiso 1 1 calc R U . . .
H15C H 0.099760 0.744520 0.471374 0.028 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C2 2.0909(13) . ?
Rh1 N1 2.1307(11) . ?
Rh1 C1 2.1398(14) . ?
Rh1 B2 2.2487(16) . ?
Rh1 P1 2.2930(5) . ?
Rh1 Cl1 2.3654(6) . ?
Fe1 C16 2.0258(14) . ?
Fe1 C20 2.0398(15) . ?
Fe1 C23 2.0413(14) . ?
Fe1 C22 2.0428(15) . ?
Fe1 C19 2.0453(15) . ?
Fe1 C21 2.0512(16) . ?
Fe1 C18 2.0514(15) . ?
Fe1 C24 2.0549(15) . ?
Fe1 C25 2.0566(15) . ?
Fe1 C17 2.0685(14) . ?
P1 C29 1.8505(14) . ?
P1 C26 1.8581(14) . ?
P1 C32 1.8614(14) . ?
N1 C2 1.4565(16) . ?
N1 C12 1.4879(16) . ?
N1 B2 1.5326(18) . ?
C1 C2 1.4334(19) . ?
C1 B2 1.539(2) . ?
C1 H1 1.0000 . ?
B2 C3 1.569(2) . ?
B2 C2 2.087(2) . ?
C2 C17 1.4563(19) . ?
C7 C6 1.387(2) . ?
C7 C8 1.399(2) . ?
C7 H7 0.9500 . ?
C6 C5 1.392(2) . ?
C6 C10 1.507(2) . ?
C5 C4 1.390(2) . ?
C5 H5 0.9500 . ?
C4 C3 1.4179(19) . ?
C4 C9 1.509(2) . ?
C3 C8 1.4043(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 C11 1.510(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 C19 1.419(2) . ?
C20 C16 1.420(2) . ?
C20 H20 0.9500 . ?
C21 C25 1.419(2) . ?
C21 C22 1.427(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.422(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.424(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.418(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C28 1.5318(19) . ?
C26 C27 1.5322(19) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.5284(19) . ?
C29 C31 1.5324(19) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.527(2) . ?
C32 C34 1.5315(19) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C13 C12 1.5310(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 C14 1.527(2) . ?
C12 C15 1.5287(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C19 C18 1.426(2) . ?
C19 H19 0.9500 . ?
C18 C17 1.442(2) . ?
C18 H18 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C16 1.4405(19) . ?
C16 H16 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
C2 Rh1 N1 40.35(5) . . ?
C2 Rh1 C1 39.59(5) . . ?
N1 Rh1 C1 59.66(5) . . ?
C2 Rh1 B2 57.34(5) . . ?
N1 Rh1 B2 40.86(5) . . ?
C1 Rh1 B2 40.95(5) . . ?
C2 Rh1 P1 121.31(4) . . ?
N1 Rh1 P1 159.45(3) . . ?
C1 Rh1 P1 100.39(4) . . ?
B2 Rh1 P1 127.30(4) . . ?
C2 Rh1 Cl1 136.53(4) . . ?
N1 Rh1 Cl1 107.74(3) . . ?
C1 Rh1 Cl1 164.70(4) . . ?
B2 Rh1 Cl1 124.01(4) . . ?
P1 Rh1 Cl1 92.724(19) . . ?
C16 Fe1 C20 40.88(6) . . ?
C16 Fe1 C23 148.94(6) . . ?
C20 Fe1 C23 115.17(6) . . ?
C16 Fe1 C22 115.38(6) . . ?
C20 Fe1 C22 103.97(6) . . ?
C23 Fe1 C22 40.77(6) . . ?
C16 Fe1 C19 68.67(6) . . ?
C20 Fe1 C19 40.66(7) . . ?
C23 Fe1 C19 106.31(6) . . ?
C22 Fe1 C19 124.76(6) . . ?
C16 Fe1 C21 106.84(6) . . ?
C20 Fe1 C21 125.30(7) . . ?
C23 Fe1 C21 68.49(6) . . ?
C22 Fe1 C21 40.80(6) . . ?
C19 Fe1 C21 162.83(7) . . ?
C16 Fe1 C18 69.07(6) . . ?
C20 Fe1 C18 68.77(6) . . ?
C23 Fe1 C18 128.08(6) . . ?
C22 Fe1 C18 164.04(6) . . ?
C19 Fe1 C18 40.74(6) . . ?
C21 Fe1 C18 154.84(6) . . ?
C16 Fe1 C24 168.21(6) . . ?
C20 Fe1 C24 150.74(6) . . ?
C23 Fe1 C24 40.67(6) . . ?
C22 Fe1 C24 68.43(6) . . ?
C19 Fe1 C24 119.25(6) . . ?
C21 Fe1 C24 68.21(6) . . ?
C18 Fe1 C24 110.54(6) . . ?
C16 Fe1 C25 129.14(6) . . ?
C20 Fe1 C25 164.70(7) . . ?
C23 Fe1 C25 68.15(6) . . ?
C22 Fe1 C25 68.23(6) . . ?
C19 Fe1 C25 154.54(7) . . ?
C21 Fe1 C25 40.41(6) . . ?
C18 Fe1 C25 122.05(6) . . ?
C24 Fe1 C25 40.36(6) . . ?
C16 Fe1 C17 41.18(5) . . ?
C20 Fe1 C17 68.95(6) . . ?
C23 Fe1 C17 167.67(6) . . ?
C22 Fe1 C17 151.35(6) . . ?
C19 Fe1 C17 68.70(6) . . ?
C21 Fe1 C17 119.59(6) . . ?
C18 Fe1 C17 40.99(5) . . ?
C24 Fe1 C17 130.92(6) . . ?
C25 Fe1 C17 111.18(6) . . ?
C29 P1 C26 102.87(6) . . ?
C29 P1 C32 102.89(6) . . ?
C26 P1 C32 110.45(6) . . ?
C29 P1 Rh1 111.45(5) . . ?
C26 P1 Rh1 113.89(5) . . ?
C32 P1 Rh1 114.16(5) . . ?
C2 N1 C12 132.99(11) . . ?
C2 N1 B2 88.51(10) . . ?
C12 N1 B2 135.15(11) . . ?
C2 N1 Rh1 68.36(7) . . ?
C12 N1 Rh1 130.61(8) . . ?
B2 N1 Rh1 73.71(7) . . ?
C2 C1 B2 89.12(10) . . ?
C2 C1 Rh1 68.37(7) . . ?
B2 C1 Rh1 73.32(7) . . ?
C2 C1 H1 133.3 . . ?
B2 C1 H1 133.3 . . ?
Rh1 C1 H1 133.3 . . ?
N1 B2 C1 87.52(10) . . ?
N1 B2 C3 131.23(12) . . ?
C1 B2 C3 138.34(12) . . ?
N1 B2 C2 44.25(7) . . ?
C1 B2 C2 43.38(7) . . ?
C3 B2 C2 164.50(11) . . ?
N1 B2 Rh1 65.43(7) . . ?
C1 B2 Rh1 65.72(7) . . ?
C3 B2 Rh1 137.51(10) . . ?
C2 B2 Rh1 57.52(5) . . ?
C1 C2 C17 129.70(12) . . ?
C1 C2 N1 94.61(10) . . ?
C17 C2 N1 134.44(12) . . ?
C1 C2 B2 47.50(8) . . ?
C17 C2 B2 168.20(11) . . ?
N1 C2 B2 47.24(7) . . ?
C1 C2 Rh1 72.05(8) . . ?
C17 C2 Rh1 126.44(9) . . ?
N1 C2 Rh1 71.29(7) . . ?
B2 C2 Rh1 65.13(6) . . ?
C6 C7 C8 122.26(14) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C6 C5 117.82(13) . . ?
C7 C6 C10 121.63(15) . . ?
C5 C6 C10 120.55(15) . . ?
C4 C5 C6 121.67(14) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C4 C3 120.22(13) . . ?
C5 C4 C9 118.81(13) . . ?
C3 C4 C9 120.95(12) . . ?
C8 C3 C4 118.32(12) . . ?
C8 C3 B2 126.35(12) . . ?
C4 C3 B2 115.33(12) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 C3 119.68(13) . . ?
C7 C8 C11 118.25(13) . . ?
C3 C8 C11 122.06(13) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C20 C16 107.95(13) . . ?
C19 C20 Fe1 69.88(8) . . ?
C16 C20 Fe1 69.03(8) . . ?
C19 C20 H20 126.0 . . ?
C16 C20 H20 126.0 . . ?
Fe1 C20 H20 126.6 . . ?
C25 C21 C22 107.78(13) . . ?
C25 C21 Fe1 70.00(8) . . ?
C22 C21 Fe1 69.28(8) . . ?
C25 C21 H21 126.1 . . ?
C22 C21 H21 126.1 . . ?
Fe1 C21 H21 126.2 . . ?
C23 C22 C21 107.83(13) . . ?
C23 C22 Fe1 69.56(8) . . ?
C21 C22 Fe1 69.91(8) . . ?
C23 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?
Fe1 C22 H22 126.0 . . ?
C22 C23 C24 108.12(13) . . ?
C22 C23 Fe1 69.68(8) . . ?
C24 C23 Fe1 70.18(8) . . ?
C22 C23 H23 125.9 . . ?
C24 C23 H23 125.9 . . ?
Fe1 C23 H23 125.8 . . ?
C25 C24 C23 107.78(13) . . ?
C25 C24 Fe1 69.88(8) . . ?
C23 C24 Fe1 69.15(8) . . ?
C25 C24 H24 126.1 . . ?
C23 C24 H24 126.1 . . ?
Fe1 C24 H24 126.4 . . ?
C24 C25 C21 108.48(14) . . ?
C24 C25 Fe1 69.75(8) . . ?
C21 C25 Fe1 69.59(8) . . ?
C24 C25 H25 125.8 . . ?
C21 C25 H25 125.8 . . ?
Fe1 C25 H25 126.5 . . ?
C28 C26 C27 110.55(12) . . ?
C28 C26 P1 115.61(10) . . ?
C27 C26 P1 113.65(10) . . ?
C28 C26 H26 105.3 . . ?
C27 C26 H26 105.3 . . ?
P1 C26 H26 105.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 110.20(12) . . ?
C30 C29 P1 110.74(9) . . ?
C31 C29 P1 111.03(10) . . ?
C30 C29 H29 108.3 . . ?
C31 C29 H29 108.3 . . ?
P1 C29 H29 108.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C34 110.17(12) . . ?
C33 C32 P1 112.50(10) . . ?
C34 C32 P1 117.37(10) . . ?
C33 C32 H32 105.2 . . ?
C34 C32 H32 105.2 . . ?
P1 C32 H32 105.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C12 C14 106.47(11) . . ?
N1 C12 C15 111.28(11) . . ?
C14 C12 C15 108.58(12) . . ?
N1 C12 C13 108.49(11) . . ?
C14 C12 C13 110.18(12) . . ?
C15 C12 C13 111.71(11) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C20 C19 C18 108.59(13) . . ?
C20 C19 Fe1 69.46(9) . . ?
C18 C19 Fe1 69.86(8) . . ?
C20 C19 H19 125.7 . . ?
C18 C19 H19 125.7 . . ?
Fe1 C19 H19 126.6 . . ?
C19 C18 C17 108.05(13) . . ?
C19 C18 Fe1 69.40(8) . . ?
C17 C18 Fe1 70.14(8) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
Fe1 C18 H18 126.1 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 C18 106.61(12) . . ?
C16 C17 C2 119.55(12) . . ?
C18 C17 C2 133.83(13) . . ?
C16 C17 Fe1 67.82(8) . . ?
C18 C17 Fe1 68.87(8) . . ?
C2 C17 Fe1 128.72(10) . . ?
C20 C16 C17 108.77(13) . . ?
C20 C16 Fe1 70.08(8) . . ?
C17 C16 Fe1 71.00(8) . . ?
C20 C16 H16 125.6 . . ?
C17 C16 H16 125.6 . . ?
Fe1 C16 H16 124.9 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
C2 N1 B2 C1 -3.50(9) . . . . ?
C12 N1 B2 C1 -163.75(14) . . . . ?
Rh1 N1 B2 C1 64.36(7) . . . . ?
C2 N1 B2 C3 159.49(15) . . . . ?
C12 N1 B2 C3 -0.8(2) . . . . ?
Rh1 N1 B2 C3 -132.65(15) . . . . ?
C12 N1 B2 C2 -160.25(18) . . . . ?
Rh1 N1 B2 C2 67.86(7) . . . . ?
C2 N1 B2 Rh1 -67.86(7) . . . . ?
C12 N1 B2 Rh1 131.89(14) . . . . ?
C2 C1 B2 N1 3.56(10) . . . . ?
Rh1 C1 B2 N1 -64.09(7) . . . . ?
C2 C1 B2 C3 -157.11(17) . . . . ?
Rh1 C1 B2 C3 135.24(17) . . . . ?
Rh1 C1 B2 C2 -67.65(7) . . . . ?
C2 C1 B2 Rh1 67.65(7) . . . . ?
B2 C1 C2 C17 164.77(14) . . . . ?
Rh1 C1 C2 C17 -122.85(14) . . . . ?
B2 C1 C2 N1 -3.75(10) . . . . ?
Rh1 C1 C2 N1 68.63(7) . . . . ?
Rh1 C1 C2 B2 72.38(7) . . . . ?
B2 C1 C2 Rh1 -72.38(7) . . . . ?
C12 N1 C2 C1 164.75(13) . . . . ?
B2 N1 C2 C1 3.77(10) . . . . ?
Rh1 N1 C2 C1 -69.28(8) . . . . ?
C12 N1 C2 C17 -2.9(2) . . . . ?
B2 N1 C2 C17 -163.85(15) . . . . ?
Rh1 N1 C2 C17 123.11(16) . . . . ?
C12 N1 C2 B2 160.98(17) . . . . ?
Rh1 N1 C2 B2 -73.05(7) . . . . ?
C12 N1 C2 Rh1 -125.97(13) . . . . ?
B2 N1 C2 Rh1 73.05(7) . . . . ?
C8 C7 C6 C5 -0.7(2) . . . . ?
C8 C7 C6 C10 -179.86(13) . . . . ?
C7 C6 C5 C4 -1.0(2) . . . . ?
C10 C6 C5 C4 178.21(13) . . . . ?
C6 C5 C4 C3 1.8(2) . . . . ?
C6 C5 C4 C9 -176.84(13) . . . . ?
C5 C4 C3 C8 -1.02(19) . . . . ?
C9 C4 C3 C8 177.62(12) . . . . ?
C5 C4 C3 B2 179.43(12) . . . . ?
C9 C4 C3 B2 -1.93(18) . . . . ?
N1 B2 C3 C8 89.24(19) . . . . ?
C1 B2 C3 C8 -116.84(18) . . . . ?
C2 B2 C3 C8 155.4(4) . . . . ?
Rh1 B2 C3 C8 -8.7(2) . . . . ?
N1 B2 C3 C4 -91.25(17) . . . . ?
C1 B2 C3 C4 62.7(2) . . . . ?
C2 B2 C3 C4 -25.1(5) . . . . ?
Rh1 B2 C3 C4 170.80(11) . . . . ?
C6 C7 C8 C3 1.5(2) . . . . ?
C6 C7 C8 C11 -178.33(13) . . . . ?
C4 C3 C8 C7 -0.58(19) . . . . ?
B2 C3 C8 C7 178.92(13) . . . . ?
C4 C3 C8 C11 179.21(12) . . . . ?
B2 C3 C8 C11 -1.3(2) . . . . ?
C25 C21 C22 C23 -0.20(16) . . . . ?
Fe1 C21 C22 C23 59.45(10) . . . . ?
C25 C21 C22 Fe1 -59.65(10) . . . . ?
C21 C22 C23 C24 0.21(16) . . . . ?
Fe1 C22 C23 C24 59.89(10) . . . . ?
C21 C22 C23 Fe1 -59.68(10) . . . . ?
C22 C23 C24 C25 -0.15(16) . . . . ?
Fe1 C23 C24 C25 59.43(10) . . . . ?
C22 C23 C24 Fe1 -59.57(10) . . . . ?
C23 C24 C25 C21 0.03(16) . . . . ?
Fe1 C24 C25 C21 58.99(10) . . . . ?
C23 C24 C25 Fe1 -58.96(10) . . . . ?
C22 C21 C25 C24 0.10(16) . . . . ?
Fe1 C21 C25 C24 -59.09(10) . . . . ?
C22 C21 C25 Fe1 59.20(10) . . . . ?
C29 P1 C26 C28 -48.97(12) . . . . ?
C32 P1 C26 C28 60.26(12) . . . . ?
Rh1 P1 C26 C28 -169.73(9) . . . . ?
C29 P1 C26 C27 -178.38(10) . . . . ?
C32 P1 C26 C27 -69.16(11) . . . . ?
Rh1 P1 C26 C27 60.85(11) . . . . ?
C26 P1 C29 C30 -62.01(11) . . . . ?
C32 P1 C29 C30 -176.83(10) . . . . ?
Rh1 P1 C29 C30 60.41(10) . . . . ?
C26 P1 C29 C31 175.24(10) . . . . ?
C32 P1 C29 C31 60.41(11) . . . . ?
Rh1 P1 C29 C31 -62.34(10) . . . . ?
C29 P1 C32 C33 171.17(10) . . . . ?
C26 P1 C32 C33 61.96(12) . . . . ?
Rh1 P1 C32 C33 -67.91(11) . . . . ?
C29 P1 C32 C34 41.77(12) . . . . ?
C26 P1 C32 C34 -67.44(12) . . . . ?
Rh1 P1 C32 C34 162.69(10) . . . . ?
C2 N1 C12 C14 179.28(13) . . . . ?
B2 N1 C12 C14 -28.23(19) . . . . ?
Rh1 N1 C12 C14 81.52(13) . . . . ?
C2 N1 C12 C15 61.14(18) . . . . ?
B2 N1 C12 C15 -146.37(14) . . . . ?
Rh1 N1 C12 C15 -36.62(16) . . . . ?
C2 N1 C12 C13 -62.15(17) . . . . ?
B2 N1 C12 C13 90.34(17) . . . . ?
Rh1 N1 C12 C13 -159.91(9) . . . . ?
C16 C20 C19 C18 -0.36(16) . . . . ?
Fe1 C20 C19 C18 -59.07(10) . . . . ?
C16 C20 C19 Fe1 58.71(10) . . . . ?
C20 C19 C18 C17 -0.90(16) . . . . ?
Fe1 C19 C18 C17 -59.73(10) . . . . ?
C20 C19 C18 Fe1 58.83(10) . . . . ?
C19 C18 C17 C16 1.78(15) . . . . ?
Fe1 C18 C17 C16 -57.48(9) . . . . ?
C19 C18 C17 C2 -176.77(14) . . . . ?
Fe1 C18 C17 C2 123.96(16) . . . . ?
C19 C18 C17 Fe1 59.27(10) . . . . ?
C1 C2 C17 C16 9.8(2) . . . . ?
N1 C2 C17 C16 173.64(13) . . . . ?
B2 C2 C17 C16 81.1(6) . . . . ?
Rh1 C2 C17 C16 -86.83(15) . . . . ?
C1 C2 C17 C18 -171.82(14) . . . . ?
N1 C2 C17 C18 -8.0(3) . . . . ?
B2 C2 C17 C18 -100.5(5) . . . . ?
Rh1 C2 C17 C18 91.58(17) . . . . ?
C1 C2 C17 Fe1 -74.40(18) . . . . ?
N1 C2 C17 Fe1 89.47(18) . . . . ?
B2 C2 C17 Fe1 -3.1(6) . . . . ?
Rh1 C2 C17 Fe1 -171.00(7) . . . . ?
C19 C20 C16 C17 1.49(16) . . . . ?
Fe1 C20 C16 C17 60.73(10) . . . . ?
C19 C20 C16 Fe1 -59.24(10) . . . . ?
C18 C17 C16 C20 -2.02(15) . . . . ?
C2 C17 C16 C20 176.79(12) . . . . ?
Fe1 C17 C16 C20 -60.16(10) . . . . ?
C18 C17 C16 Fe1 58.14(9) . . . . ?
C2 C17 C16 Fe1 -123.05(12) . . . . ?

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_test_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1997141'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H47 B Cl N P Rh'
_chemical_formula_sum            'C26 H47 B Cl N P Rh'
_chemical_formula_weight         553.78

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.4198(13)
_cell_length_b                   22.107(5)
_cell_length_c                   15.400(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.678(15)
_cell_angle_gamma                90
_cell_volume                     2816.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.74
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    0.771
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7045
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 1.00 0.0820
-1.00 0.00 -1.00 0.0530
0.00 0.00 1.00 0.0700
0.00 1.00 -1.00 0.0240
1.00 -1.00 0.00 0.1000
-1.00 1.00 0.00 0.0430
0.00 1.00 0.00 0.0110
0.00 -1.00 0.00 0.0260

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            44962
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.628
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5761
_reflns_number_gt                4841
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
The two most disagreeable reflections were omitted.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+2.5914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5761
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0550
_refine_ls_wR_factor_gt          0.0515
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.75742(2) 0.28821(2) 0.38869(2) 0.01047(5) Uani 1 1 d . . . . .
C1 C 0.7501(3) 0.23938(9) 0.27504(13) 0.0161(4) Uani 1 1 d . . . . .
P1 P 0.65152(6) 0.38374(2) 0.38986(3) 0.01315(11) Uani 1 1 d . . . . .
Cl1 Cl 0.96196(6) 0.31134(2) 0.51292(3) 0.01918(11) Uani 1 1 d . . . . .
N1 N 0.81003(19) 0.20023(7) 0.34996(11) 0.0124(3) Uani 1 1 d . . . . .
B1 B 0.6373(3) 0.19437(10) 0.36498(14) 0.0122(5) Uani 1 1 d . . . . .
C5 C 0.5489(2) 0.14613(9) 0.41402(13) 0.0116(4) Uani 1 1 d . . . . .
C4 C 0.4381(3) 0.26003(10) 0.22781(14) 0.0213(5) Uani 1 1 d . . . . .
H4A H 0.395643 0.226727 0.188239 0.032 Uiso 1 1 calc R U . . .
H4B H 0.464109 0.294410 0.192783 0.032 Uiso 1 1 calc R U . . .
H4C H 0.356596 0.272310 0.262240 0.032 Uiso 1 1 calc R U . . .
C3 C 0.8265(3) 0.25434(11) 0.19796(15) 0.0268(5) Uani 1 1 d . . . . .
H3A H 0.848169 0.216943 0.168035 0.040 Uiso 1 1 calc R U . . .
H3B H 0.928241 0.275901 0.218397 0.040 Uiso 1 1 calc R U . . .
H3C H 0.753342 0.280024 0.156703 0.040 Uiso 1 1 calc R U . . .
C2 C 0.5870(2) 0.23972(9) 0.28889(13) 0.0149(4) Uani 1 1 d . . . . .
C6 C 0.5384(2) 0.14795(9) 0.50389(13) 0.0129(4) Uani 1 1 d . . . . .
C8 C 0.3646(2) 0.05909(9) 0.48744(15) 0.0183(5) Uani 1 1 d . . . . .
C7 C 0.4465(2) 0.10483(9) 0.53903(14) 0.0166(4) Uani 1 1 d . . . . .
H7 H 0.439891 0.106902 0.599874 0.020 Uiso 1 1 calc R U . . .
C9 C 0.3783(2) 0.05672(9) 0.39915(15) 0.0187(5) Uani 1 1 d . . . . .
H9 H 0.325169 0.025111 0.363240 0.022 Uiso 1 1 calc R U . . .
C10 C 0.4673(2) 0.09915(9) 0.36125(13) 0.0151(4) Uani 1 1 d . . . . .
C11 C 0.6222(3) 0.19659(9) 0.56409(13) 0.0183(5) Uani 1 1 d . . . . .
H11A H 0.660403 0.179650 0.623066 0.027 Uiso 1 1 calc R U . . .
H11B H 0.546237 0.229629 0.568035 0.027 Uiso 1 1 calc R U . . .
H11C H 0.714416 0.212129 0.540315 0.027 Uiso 1 1 calc R U . . .
C12 C 0.2639(3) 0.01299(10) 0.52515(17) 0.0269(5) Uani 1 1 d . . . . .
H12A H 0.294941 -0.027783 0.509682 0.040 Uiso 1 1 calc R U . . .
H12B H 0.149307 0.019687 0.500669 0.040 Uiso 1 1 calc R U . . .
H12C H 0.282076 0.017119 0.589598 0.040 Uiso 1 1 calc R U . . .
C13 C 0.4736(3) 0.09351(11) 0.26431(14) 0.0261(5) Uani 1 1 d . . . . .
H13A H 0.433019 0.053646 0.242895 0.039 Uiso 1 1 calc R U . . .
H13B H 0.585530 0.098135 0.255884 0.039 Uiso 1 1 calc R U . . .
H13C H 0.406418 0.125073 0.231186 0.039 Uiso 1 1 calc R U . . .
C14 C 0.9619(2) 0.16495(9) 0.37404(14) 0.0175(4) Uani 1 1 d . . . . .
C15 C 0.9441(3) 0.10716(10) 0.31776(16) 0.0259(5) Uani 1 1 d . . . . .
H15A H 1.043815 0.083364 0.331689 0.039 Uiso 1 1 calc R U . . .
H15B H 0.923866 0.118048 0.254987 0.039 Uiso 1 1 calc R U . . .
H15C H 0.853416 0.083183 0.330684 0.039 Uiso 1 1 calc R U . . .
C16 C 0.9806(3) 0.14927(10) 0.47156(14) 0.0206(5) Uani 1 1 d . . . . .
H16A H 1.080231 0.125990 0.490045 0.031 Uiso 1 1 calc R U . . .
H16B H 0.887839 0.125114 0.481165 0.031 Uiso 1 1 calc R U . . .
H16C H 0.985972 0.186588 0.506322 0.031 Uiso 1 1 calc R U . . .
C17 C 1.1071(3) 0.20203(10) 0.35821(17) 0.0255(5) Uani 1 1 d . . . . .
H17A H 1.207132 0.180693 0.383316 0.038 Uiso 1 1 calc R U . . .
H17B H 1.105916 0.241653 0.386617 0.038 Uiso 1 1 calc R U . . .
H17C H 1.101419 0.207508 0.294560 0.038 Uiso 1 1 calc R U . . .
C18 C 0.5309(3) 0.39443(10) 0.47769(14) 0.0190(5) Uani 1 1 d . . . . .
H18 H 0.488024 0.436730 0.473002 0.023 Uiso 1 1 calc R U . . .
C19 C 0.3859(3) 0.35114(11) 0.46239(17) 0.0281(5) Uani 1 1 d . . . . .
H19A H 0.320656 0.357692 0.508072 0.042 Uiso 1 1 calc R U . . .
H19B H 0.424647 0.309264 0.465273 0.042 Uiso 1 1 calc R U . . .
H19C H 0.319722 0.358834 0.404072 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6290(3) 0.38607(11) 0.57075(14) 0.0268(5) Uani 1 1 d . . . . .
H20A H 0.559009 0.392548 0.614160 0.040 Uiso 1 1 calc R U . . .
H20B H 0.717883 0.415349 0.580844 0.040 Uiso 1 1 calc R U . . .
H20C H 0.673028 0.344934 0.576982 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5055(3) 0.40684(10) 0.28978(14) 0.0233(5) Uani 1 1 d . . . . .
H21 H 0.431445 0.371448 0.275101 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3940(3) 0.46091(11) 0.29765(18) 0.0349(6) Uani 1 1 d . . . . .
H22A H 0.312799 0.464393 0.243376 0.052 Uiso 1 1 calc R U . . .
H22B H 0.458333 0.498101 0.306531 0.052 Uiso 1 1 calc R U . . .
H22C H 0.339902 0.454685 0.348068 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5873(3) 0.41473(12) 0.20966(15) 0.0346(6) Uani 1 1 d . . . . .
H23A H 0.505060 0.414780 0.155530 0.052 Uiso 1 1 calc R U . . .
H23B H 0.662905 0.381293 0.207522 0.052 Uiso 1 1 calc R U . . .
H23C H 0.646309 0.453157 0.214614 0.052 Uiso 1 1 calc R U . . .
C24 C 0.8143(3) 0.44144(10) 0.41379(15) 0.0210(5) Uani 1 1 d . . . . .
H24 H 0.870075 0.433298 0.475845 0.025 Uiso 1 1 calc R U . . .
C25 C 0.7612(3) 0.50785(10) 0.41296(18) 0.0312(6) Uani 1 1 d . . . . .
H25A H 0.854187 0.533175 0.437706 0.047 Uiso 1 1 calc R U . . .
H25B H 0.676858 0.512393 0.448582 0.047 Uiso 1 1 calc R U . . .
H25C H 0.718836 0.520427 0.352051 0.047 Uiso 1 1 calc R U . . .
C26 C 0.9440(3) 0.43279(11) 0.35695(18) 0.0301(6) Uani 1 1 d . . . . .
H26A H 1.037075 0.458669 0.379424 0.045 Uiso 1 1 calc R U . . .
H26B H 0.899495 0.443801 0.295632 0.045 Uiso 1 1 calc R U . . .
H26C H 0.978433 0.390379 0.359479 0.045 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 2.047(2) . ?
Rh1 N1 2.1054(16) . ?
Rh1 C2 2.180(2) . ?
Rh1 P1 2.2938(7) . ?
Rh1 B1 2.307(2) . ?
Rh1 Cl1 2.3805(7) . ?
C1 C2 1.428(3) . ?
C1 N1 1.456(3) . ?
C1 C3 1.488(3) . ?
C1 B1 2.073(3) . ?
P1 C18 1.851(2) . ?
P1 C21 1.856(2) . ?
P1 C24 1.858(2) . ?
N1 C14 1.485(3) . ?
N1 B1 1.520(3) . ?
B1 C2 1.541(3) . ?
B1 C5 1.572(3) . ?
C5 C6 1.404(3) . ?
C5 C10 1.416(3) . ?
C4 C2 1.490(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 C7 1.398(3) . ?
C6 C11 1.507(3) . ?
C8 C9 1.387(3) . ?
C8 C7 1.388(3) . ?
C8 C12 1.509(3) . ?
C7 H7 0.9500 . ?
C9 C10 1.394(3) . ?
C9 H9 0.9500 . ?
C10 C13 1.509(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.521(3) . ?
C14 C17 1.529(3) . ?
C14 C15 1.535(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.527(3) . ?
C18 C19 1.535(3) . ?
C18 H18 1.0000 . ?
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 C23 1.530(3) . ?
C21 C22 1.538(3) . ?
C21 H21 1.0000 . ?
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 C26 1.533(3) . ?
C24 C25 1.534(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 N1 41.01(7) . . ?
C1 Rh1 C2 39.34(8) . . ?
N1 Rh1 C2 59.45(7) . . ?
C1 Rh1 P1 122.82(6) . . ?
N1 Rh1 P1 162.80(5) . . ?
C2 Rh1 P1 104.61(6) . . ?
C1 Rh1 B1 56.48(8) . . ?
N1 Rh1 B1 39.97(7) . . ?
C2 Rh1 B1 40.03(8) . . ?
P1 Rh1 B1 132.02(6) . . ?
C1 Rh1 Cl1 134.67(6) . . ?
N1 Rh1 Cl1 105.50(5) . . ?
C2 Rh1 Cl1 162.92(6) . . ?
P1 Rh1 Cl1 91.16(2) . . ?
B1 Rh1 Cl1 123.44(6) . . ?
C2 C1 N1 94.96(16) . . ?
C2 C1 C3 133.4(2) . . ?
N1 C1 C3 128.80(19) . . ?
C2 C1 Rh1 75.35(11) . . ?
N1 C1 Rh1 71.63(10) . . ?
C3 C1 Rh1 127.99(16) . . ?
C2 C1 B1 47.98(12) . . ?
N1 C1 B1 47.13(11) . . ?
C3 C1 B1 163.47(17) . . ?
Rh1 C1 B1 68.10(9) . . ?
C18 P1 C21 101.70(10) . . ?
C18 P1 C24 104.59(10) . . ?
C21 P1 C24 109.05(11) . . ?
C18 P1 Rh1 112.96(7) . . ?
C21 P1 Rh1 116.45(8) . . ?
C24 P1 Rh1 111.11(7) . . ?
C1 N1 C14 131.77(16) . . ?
C1 N1 B1 88.29(15) . . ?
C14 N1 B1 136.16(16) . . ?
C1 N1 Rh1 67.35(10) . . ?
C14 N1 Rh1 129.13(13) . . ?
B1 N1 Rh1 77.18(11) . . ?
N1 B1 C2 87.99(15) . . ?
N1 B1 C5 133.05(18) . . ?
C2 B1 C5 135.98(19) . . ?
N1 B1 C1 44.58(10) . . ?
C2 B1 C1 43.53(11) . . ?
C5 B1 C1 164.39(16) . . ?
N1 B1 Rh1 62.85(10) . . ?
C2 B1 Rh1 65.54(11) . . ?
C5 B1 Rh1 140.07(14) . . ?
C1 B1 Rh1 55.42(8) . . ?
C6 C5 C10 118.33(18) . . ?
C6 C5 B1 125.20(18) . . ?
C10 C5 B1 116.40(17) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 C4 128.83(18) . . ?
C1 C2 B1 88.49(16) . . ?
C4 C2 B1 139.17(19) . . ?
C1 C2 Rh1 65.31(11) . . ?
C4 C2 Rh1 131.58(15) . . ?
B1 C2 Rh1 74.43(12) . . ?
C7 C6 C5 120.17(19) . . ?
C7 C6 C11 118.55(18) . . ?
C5 C6 C11 121.27(18) . . ?
C9 C8 C7 117.79(19) . . ?
C9 C8 C12 120.4(2) . . ?
C7 C8 C12 121.8(2) . . ?
C8 C7 C6 121.80(19) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C8 C9 C10 122.3(2) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C5 119.64(19) . . ?
C9 C10 C13 118.59(19) . . ?
C5 C10 C13 121.76(19) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C16 107.07(16) . . ?
N1 C14 C17 110.84(17) . . ?
C16 C14 C17 109.86(19) . . ?
N1 C14 C15 107.87(17) . . ?
C16 C14 C15 110.44(18) . . ?
C17 C14 C15 110.68(18) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 110.19(18) . . ?
C20 C18 P1 113.30(15) . . ?
C19 C18 P1 109.69(15) . . ?
C20 C18 H18 107.8 . . ?
C19 C18 H18 107.8 . . ?
P1 C18 H18 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 110.33(19) . . ?
C23 C21 P1 111.90(17) . . ?
C22 C21 P1 117.92(17) . . ?
C23 C21 H21 105.2 . . ?
C22 C21 H21 105.2 . . ?
P1 C21 H21 105.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 110.58(18) . . ?
C26 C24 P1 112.24(16) . . ?
C25 C24 P1 116.91(16) . . ?
C26 C24 H24 105.3 . . ?
C25 C24 H24 105.3 . . ?
P1 C24 H24 105.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C2 C1 N1 C14 164.3(2) . . . . ?
C3 C1 N1 C14 1.4(4) . . . . ?
Rh1 C1 N1 C14 -123.0(2) . . . . ?
B1 C1 N1 C14 160.2(3) . . . . ?
C2 C1 N1 B1 4.05(16) . . . . ?
C3 C1 N1 B1 -158.8(2) . . . . ?
Rh1 C1 N1 B1 76.82(11) . . . . ?
C2 C1 N1 Rh1 -72.76(12) . . . . ?
C3 C1 N1 Rh1 124.4(2) . . . . ?
B1 C1 N1 Rh1 -76.82(10) . . . . ?
C1 N1 B1 C2 -3.74(15) . . . . ?
C14 N1 B1 C2 -162.4(2) . . . . ?
Rh1 N1 B1 C2 63.41(11) . . . . ?
C1 N1 B1 C5 158.4(2) . . . . ?
C14 N1 B1 C5 -0.2(4) . . . . ?
Rh1 N1 B1 C5 -134.5(2) . . . . ?
C14 N1 B1 C1 -158.6(3) . . . . ?
Rh1 N1 B1 C1 67.15(10) . . . . ?
C1 N1 B1 Rh1 -67.15(10) . . . . ?
C14 N1 B1 Rh1 134.2(2) . . . . ?
N1 B1 C5 C6 89.1(3) . . . . ?
C2 B1 C5 C6 -117.0(3) . . . . ?
C1 B1 C5 C6 162.9(5) . . . . ?
Rh1 B1 C5 C6 -9.1(3) . . . . ?
N1 B1 C5 C10 -94.2(3) . . . . ?
C2 B1 C5 C10 59.6(3) . . . . ?
C1 B1 C5 C10 -20.4(7) . . . . ?
Rh1 B1 C5 C10 167.58(17) . . . . ?
N1 C1 C2 C4 -165.9(2) . . . . ?
C3 C1 C2 C4 -4.4(4) . . . . ?
Rh1 C1 C2 C4 124.6(2) . . . . ?
B1 C1 C2 C4 -161.9(3) . . . . ?
N1 C1 C2 B1 -4.00(16) . . . . ?
C3 C1 C2 B1 157.5(2) . . . . ?
Rh1 C1 C2 B1 -73.53(11) . . . . ?
N1 C1 C2 Rh1 69.54(11) . . . . ?
C3 C1 C2 Rh1 -128.9(3) . . . . ?
B1 C1 C2 Rh1 73.53(11) . . . . ?
N1 B1 C2 C1 3.82(15) . . . . ?
C5 B1 C2 C1 -157.4(2) . . . . ?
Rh1 B1 C2 C1 64.76(11) . . . . ?
N1 B1 C2 C4 162.1(3) . . . . ?
C5 B1 C2 C4 0.9(4) . . . . ?
C1 B1 C2 C4 158.2(3) . . . . ?
Rh1 B1 C2 C4 -137.0(3) . . . . ?
N1 B1 C2 Rh1 -60.94(10) . . . . ?
C5 B1 C2 Rh1 137.9(2) . . . . ?
C1 B1 C2 Rh1 -64.76(11) . . . . ?
C10 C5 C6 C7 -1.3(3) . . . . ?
B1 C5 C6 C7 175.34(19) . . . . ?
C10 C5 C6 C11 179.94(18) . . . . ?
B1 C5 C6 C11 -3.5(3) . . . . ?
C9 C8 C7 C6 0.9(3) . . . . ?
C12 C8 C7 C6 -179.28(19) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C11 C6 C7 C8 179.36(19) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C12 C8 C9 C10 178.6(2) . . . . ?
C8 C9 C10 C5 0.8(3) . . . . ?
C8 C9 C10 C13 -179.2(2) . . . . ?
C6 C5 C10 C9 0.6(3) . . . . ?
B1 C5 C10 C9 -176.26(18) . . . . ?
C6 C5 C10 C13 -179.41(19) . . . . ?
B1 C5 C10 C13 3.7(3) . . . . ?
C1 N1 C14 C16 162.53(19) . . . . ?
B1 N1 C14 C16 -46.7(3) . . . . ?
Rh1 N1 C14 C16 69.0(2) . . . . ?
C1 N1 C14 C17 42.7(3) . . . . ?
B1 N1 C14 C17 -166.5(2) . . . . ?
Rh1 N1 C14 C17 -50.8(2) . . . . ?
C1 N1 C14 C15 -78.6(3) . . . . ?
B1 N1 C14 C15 72.2(3) . . . . ?
Rh1 N1 C14 C15 -172.11(13) . . . . ?
C21 P1 C18 C20 -172.80(17) . . . . ?
C24 P1 C18 C20 -59.33(18) . . . . ?
Rh1 P1 C18 C20 61.63(17) . . . . ?
C21 P1 C18 C19 63.61(17) . . . . ?
C24 P1 C18 C19 177.08(15) . . . . ?
Rh1 P1 C18 C19 -61.96(16) . . . . ?
C18 P1 C21 C23 168.04(17) . . . . ?
C24 P1 C21 C23 57.94(19) . . . . ?
Rh1 P1 C21 C23 -68.73(18) . . . . ?
C18 P1 C21 C22 38.5(2) . . . . ?
C24 P1 C21 C22 -71.6(2) . . . . ?
Rh1 P1 C21 C22 161.72(16) . . . . ?
C18 P1 C24 C26 170.45(17) . . . . ?
C21 P1 C24 C26 -81.40(19) . . . . ?
Rh1 P1 C24 C26 48.27(18) . . . . ?
C18 P1 C24 C25 -60.24(19) . . . . ?
C21 P1 C24 C25 47.9(2) . . . . ?
Rh1 P1 C24 C25 177.58(15) . . . . ?

_refine_diff_density_max         0.543
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_test_a_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1997142'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H51 B Cl N P Rh'
_chemical_formula_sum            'C28 H51 B Cl N P Rh'
_chemical_formula_weight         581.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.155(4)
_cell_length_b                   13.567(4)
_cell_length_c                   17.300(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.737(13)
_cell_angle_gamma                90
_cell_volume                     3072.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9865
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.34
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.234
_exptl_absorpt_coefficient_mu    0.711
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6524
_exptl_absorpt_correction_T_max  0.7457
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 -1.00 0.1620
0.00 1.00 -1.00 0.1930
0.00 -1.00 1.00 0.2050
1.00 -1.00 0.00 0.1850
-1.00 1.00 0.00 0.1760
0.00 0.00 1.00 0.1390
0.00 0.00 -1.00 0.0910
1.00 0.00 0.00 0.1330
-1.00 0.00 0.00 0.1170
0.00 1.00 1.00 0.1690
0.00 -1.00 -1.00 0.1350
1.00 1.00 0.00 0.1120
-1.00 -1.00 0.00 0.1030
-1.00 1.00 1.00 0.1190
1.00 -1.00 -1.00 0.1710

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            68874
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.183
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12580
_reflns_number_gt                12427
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. Refined as a 2-component inversion 
twin.The structure was refined using TWIN keyword.The BASF parameter was refined to 46.9%.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+0.7680P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.469(14)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         12580
_refine_ls_number_parameters     624
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0185
_refine_ls_wR_factor_ref         0.0477
_refine_ls_wR_factor_gt          0.0475
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
B1 B 0.3717(2) 0.5996(2) 0.44930(17) 0.0149(6) Uani 1 1 d . . . . .
B2 B 0.6224(2) 0.3630(2) 0.04769(16) 0.0121(6) Uani 1 1 d . . . . .
N3 N 0.68131(16) 0.45350(16) 0.07753(12) 0.0116(4) Uani 1 1 d . . . . .
N4 N 0.31988(17) 0.52255(17) 0.39485(12) 0.0140(4) Uani 1 1 d . . . . .
Rh5 Rh 0.20071(2) 0.62186(2) 0.41304(2) 0.01276(5) Uani 1 1 d . . . . .
Rh6 Rh 0.79564(2) 0.34928(2) 0.06216(2) 0.01012(5) Uani 1 1 d . . . . .
P9 P 0.09545(5) 0.75869(5) 0.41049(4) 0.01490(14) Uani 1 1 d . . . . .
Cl8 Cl 0.06914(6) 0.52031(6) 0.45284(5) 0.03135(18) Uani 1 1 d . . . . .
Cl7 Cl 0.90068(5) 0.42798(5) -0.02278(4) 0.01988(14) Uani 1 1 d . . . . .
P10 P 0.91059(5) 0.22074(5) 0.08007(4) 0.01248(13) Uani 1 1 d . . . . .
C11 C 0.3486(2) 0.6762(2) 0.38433(15) 0.0150(5) Uani 1 1 d . . . . .
C12 C 0.30427(19) 0.59925(19) 0.33551(14) 0.0140(5) Uani 1 1 d . . . . .
C13 C 0.2828(2) 0.5908(2) 0.24925(15) 0.0187(6) Uani 1 1 d . . . . .
H13A H 0.246249 0.650587 0.228869 0.022 Uiso 1 1 calc R U . . .
H13B H 0.237613 0.533381 0.236701 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3810(2) 0.5784(3) 0.20922(16) 0.0265(7) Uani 1 1 d . . . . .
H14A H 0.364307 0.579666 0.152742 0.040 Uiso 1 1 calc R U . . .
H14B H 0.413202 0.515342 0.224606 0.040 Uiso 1 1 calc R U . . .
H14C H 0.428167 0.632408 0.224768 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3869(2) 0.7754(2) 0.36305(17) 0.0199(6) Uani 1 1 d . . . . .
H15A H 0.332055 0.810234 0.330506 0.024 Uiso 1 1 calc R U . . .
H15B H 0.445169 0.766593 0.331653 0.024 Uiso 1 1 calc R U . . .
C16 C 0.4204(2) 0.8376(2) 0.43246(19) 0.0305(7) Uani 1 1 d . . . . .
H16A H 0.449710 0.899351 0.415384 0.046 Uiso 1 1 calc R U . . .
H16B H 0.471957 0.801949 0.466466 0.046 Uiso 1 1 calc R U . . .
H16C H 0.361433 0.852262 0.460952 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3208(2) 0.4127(2) 0.39085(17) 0.0193(6) Uani 1 1 d . . . . .
C18 C 0.3016(2) 0.3752(2) 0.47092(17) 0.0239(6) Uani 1 1 d . . . . .
H18A H 0.233787 0.396448 0.482987 0.036 Uiso 1 1 calc R U . . .
H18B H 0.353662 0.401918 0.509802 0.036 Uiso 1 1 calc R U . . .
H18C H 0.305063 0.303037 0.471580 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4266(2) 0.3799(2) 0.37062(18) 0.0250(6) Uani 1 1 d . . . . .
H19A H 0.429804 0.307758 0.370013 0.038 Uiso 1 1 calc R U . . .
H19B H 0.479117 0.405528 0.409630 0.038 Uiso 1 1 calc R U . . .
H19C H 0.438395 0.405520 0.319312 0.038 Uiso 1 1 calc R U . . .
C20 C 0.2371(2) 0.3745(2) 0.33052(19) 0.0292(7) Uani 1 1 d . . . . .
H20A H 0.254459 0.391113 0.278289 0.044 Uiso 1 1 calc R U . . .
H20B H 0.171799 0.405098 0.339281 0.044 Uiso 1 1 calc R U . . .
H20C H 0.231570 0.302763 0.335344 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4417(2) 0.59168(19) 0.52838(15) 0.0162(6) Uani 1 1 d . . . . .
C22 C 0.4053(2) 0.5812(2) 0.60194(16) 0.0206(6) Uani 1 1 d . . . . .
C23 C 0.4736(2) 0.5798(2) 0.66880(16) 0.0248(6) Uani 1 1 d . . . . .
H23 H 0.447631 0.572697 0.717782 0.030 Uiso 1 1 calc R U . . .
C24 C 0.5783(2) 0.5886(2) 0.66641(16) 0.0249(6) Uani 1 1 d . . . . .
C25 C 0.6145(2) 0.5976(2) 0.59406(18) 0.0240(6) Uani 1 1 d . . . . .
H25 H 0.685988 0.602858 0.590914 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5481(2) 0.59925(19) 0.52572(16) 0.0188(6) Uani 1 1 d . . . . .
C27 C 0.2923(2) 0.5716(3) 0.61110(17) 0.0296(7) Uani 1 1 d . . . . .
H27A H 0.252477 0.589260 0.562129 0.044 Uiso 1 1 calc R U . . .
H27B H 0.274355 0.615967 0.652360 0.044 Uiso 1 1 calc R U . . .
H27C H 0.276921 0.503493 0.624743 0.044 Uiso 1 1 calc R U . . .
C28 C 0.6512(3) 0.5886(3) 0.74016(19) 0.0397(9) Uani 1 1 d . . . . .
H28A H 0.662951 0.656507 0.758123 0.060 Uiso 1 1 calc R U . . .
H28B H 0.716254 0.558805 0.729610 0.060 Uiso 1 1 calc R U . . .
H28C H 0.621388 0.550414 0.780387 0.060 Uiso 1 1 calc R U . . .
C29 C 0.5938(2) 0.6083(3) 0.44873(16) 0.0260(7) Uani 1 1 d . . . . .
H29A H 0.560145 0.561567 0.411342 0.039 Uiso 1 1 calc R U . . .
H29B H 0.667114 0.593750 0.456494 0.039 Uiso 1 1 calc R U . . .
H29C H 0.583733 0.675588 0.428736 0.039 Uiso 1 1 calc R U . . .
C30 C 0.1366(2) 0.86896(19) 0.35824(16) 0.0198(6) Uani 1 1 d . . . . .
H30 H 0.210939 0.877411 0.375647 0.024 Uiso 1 1 calc R U . . .
C31 C 0.1305(2) 0.8505(3) 0.27006(16) 0.0266(6) Uani 1 1 d . . . . .
H31A H 0.167384 0.902713 0.245442 0.040 Uiso 1 1 calc R U . . .
H31B H 0.058808 0.850363 0.248323 0.040 Uiso 1 1 calc R U . . .
H31C H 0.161472 0.786520 0.260302 0.040 Uiso 1 1 calc R U . . .
C32 C 0.0863(3) 0.9683(2) 0.3743(2) 0.0312(7) Uani 1 1 d . . . . .
H32A H 0.117724 1.020707 0.345764 0.047 Uiso 1 1 calc R U . . .
H32B H 0.096221 0.982535 0.430131 0.047 Uiso 1 1 calc R U . . .
H32C H 0.013084 0.965029 0.357386 0.047 Uiso 1 1 calc R U . . .
C33 C -0.0359(2) 0.7257(2) 0.37142(18) 0.0256(6) Uani 1 1 d . . . . .
H33 H -0.058517 0.676393 0.409131 0.031 Uiso 1 1 calc R U . . .
C34 C -0.0412(3) 0.6700(3) 0.29366(19) 0.0343(8) Uani 1 1 d . . . . .
H34A H -0.108780 0.639658 0.282904 0.051 Uiso 1 1 calc R U . . .
H34B H 0.011372 0.618607 0.296647 0.051 Uiso 1 1 calc R U . . .
H34C H -0.029674 0.716226 0.251906 0.051 Uiso 1 1 calc R U . . .
C35 C -0.1152(2) 0.8082(3) 0.3703(2) 0.0366(8) Uani 1 1 d . . . . .
H35A H -0.107128 0.852605 0.326640 0.055 Uiso 1 1 calc R U . . .
H35B H -0.105255 0.845329 0.419100 0.055 Uiso 1 1 calc R U . . .
H35C H -0.183966 0.779712 0.364505 0.055 Uiso 1 1 calc R U . . .
C36 C 0.0767(2) 0.8089(2) 0.50774(15) 0.0235(6) Uani 1 1 d . . . . .
H36 H 0.031962 0.868304 0.499399 0.028 Uiso 1 1 calc R U . . .
C37 C 0.0233(3) 0.7378(3) 0.55860(18) 0.0338(8) Uani 1 1 d . . . . .
H37A H -0.045436 0.723378 0.533913 0.051 Uiso 1 1 calc R U . . .
H37B H 0.018271 0.767823 0.609601 0.051 Uiso 1 1 calc R U . . .
H37C H 0.062621 0.676505 0.564984 0.051 Uiso 1 1 calc R U . . .
C38 C 0.1781(3) 0.8434(3) 0.54964(18) 0.0375(8) Uani 1 1 d . . . . .
H38A H 0.225971 0.787891 0.555230 0.056 Uiso 1 1 calc R U . . .
H38B H 0.166760 0.868610 0.601162 0.056 Uiso 1 1 calc R U . . .
H38C H 0.206731 0.895836 0.519426 0.056 Uiso 1 1 calc R U . . .
C39 C 0.53556(19) 0.3555(2) -0.02138(14) 0.0137(5) Uani 1 1 d . . . . .
C40 C 0.5527(2) 0.3478(2) -0.10041(14) 0.0169(5) Uani 1 1 d . . . . .
C41 C 0.4697(2) 0.3517(2) -0.15766(15) 0.0221(6) Uani 1 1 d . . . . .
H41 H 0.481865 0.346557 -0.210717 0.026 Uiso 1 1 calc R U . . .
C42 C 0.3709(2) 0.3627(2) -0.13925(18) 0.0247(6) Uani 1 1 d . . . . .
C43 C 0.3535(2) 0.3666(2) -0.06175(18) 0.0219(6) Uani 1 1 d . . . . .
H43 H 0.285422 0.372103 -0.048406 0.026 Uiso 1 1 calc R U . . .
C44 C 0.4339(2) 0.36272(19) -0.00280(16) 0.0167(5) Uani 1 1 d . . . . .
C45 C 0.6584(2) 0.3346(2) -0.12489(15) 0.0220(6) Uani 1 1 d . . . . .
H45A H 0.653629 0.311478 -0.178787 0.033 Uiso 1 1 calc R U . . .
H45B H 0.695682 0.286074 -0.091045 0.033 Uiso 1 1 calc R U . . .
H45C H 0.694652 0.397797 -0.120791 0.033 Uiso 1 1 calc R U . . .
C46 C 0.2822(3) 0.3689(3) -0.2027(2) 0.0394(9) Uani 1 1 d . . . . .
H46A H 0.300132 0.334116 -0.249037 0.059 Uiso 1 1 calc R U . . .
H46B H 0.267746 0.438185 -0.215496 0.059 Uiso 1 1 calc R U . . .
H46C H 0.221494 0.338388 -0.184259 0.059 Uiso 1 1 calc R U . . .
C47 C 0.4105(2) 0.3645(2) 0.08129(17) 0.0224(6) Uani 1 1 d . . . . .
H47A H 0.342015 0.391687 0.084348 0.034 Uiso 1 1 calc R U . . .
H47B H 0.460977 0.405586 0.111771 0.034 Uiso 1 1 calc R U . . .
H47C H 0.413387 0.297204 0.102078 0.034 Uiso 1 1 calc R U . . .
C48 C 0.6755(2) 0.56066(18) 0.05933(16) 0.0144(5) Uani 1 1 d . . . . .
C49 C 0.6707(2) 0.5711(2) -0.02912(16) 0.0174(5) Uani 1 1 d . . . . .
H49A H 0.610839 0.535821 -0.053379 0.026 Uiso 1 1 calc R U . . .
H49B H 0.732791 0.543241 -0.047348 0.026 Uiso 1 1 calc R U . . .
H49C H 0.665534 0.641043 -0.043221 0.026 Uiso 1 1 calc R U . . .
C50 C 0.5771(2) 0.60080(19) 0.08685(17) 0.0189(6) Uani 1 1 d . . . . .
H50A H 0.572065 0.671621 0.075960 0.028 Uiso 1 1 calc R U . . .
H50B H 0.577505 0.589776 0.142861 0.028 Uiso 1 1 calc R U . . .
H50C H 0.518397 0.566830 0.059416 0.028 Uiso 1 1 calc R U . . .
C51 C 0.7693(2) 0.6144(2) 0.09718(17) 0.0220(6) Uani 1 1 d . . . . .
H51A H 0.831149 0.580158 0.084681 0.033 Uiso 1 1 calc R U . . .
H51B H 0.767169 0.615410 0.153640 0.033 Uiso 1 1 calc R U . . .
H51C H 0.769765 0.682127 0.077576 0.033 Uiso 1 1 calc R U . . .
C52 C 0.66389(19) 0.30963(19) 0.12303(15) 0.0125(5) Uani 1 1 d . . . . .
C53 C 0.71428(19) 0.39948(19) 0.14854(15) 0.0135(5) Uani 1 1 d . . . . .
C54 C 0.6390(2) 0.21996(19) 0.16801(15) 0.0154(5) Uani 1 1 d . . . . .
H54A H 0.585721 0.236673 0.202374 0.019 Uiso 1 1 calc R U . . .
H54B H 0.700778 0.198571 0.201201 0.019 Uiso 1 1 calc R U . . .
C55 C 0.6014(2) 0.1355(2) 0.11439(16) 0.0205(6) Uani 1 1 d . . . . .
H55A H 0.540281 0.156548 0.081425 0.031 Uiso 1 1 calc R U . . .
H55B H 0.584604 0.078648 0.145627 0.031 Uiso 1 1 calc R U . . .
H55C H 0.654998 0.117199 0.081647 0.031 Uiso 1 1 calc R U . . .
C56 C 0.7594(2) 0.4349(2) 0.22613(16) 0.0197(6) Uani 1 1 d . . . . .
H56A H 0.813872 0.483211 0.218303 0.024 Uiso 1 1 calc R U . . .
H56B H 0.791832 0.378337 0.255128 0.024 Uiso 1 1 calc R U . . .
C57 C 0.6836(3) 0.4828(3) 0.27568(18) 0.0378(9) Uani 1 1 d . . . . .
H57A H 0.660356 0.545676 0.252297 0.057 Uiso 1 1 calc R U . . .
H57B H 0.716788 0.494440 0.328139 0.057 Uiso 1 1 calc R U . . .
H57C H 0.624802 0.438983 0.278456 0.057 Uiso 1 1 calc R U . . .
C58 C 0.9193(2) 0.1386(2) -0.00489(14) 0.0170(5) Uani 1 1 d . . . . .
H58 H 0.972879 0.088028 0.010323 0.020 Uiso 1 1 calc R U . . .
C59 C 0.8179(2) 0.0839(2) -0.02419(17) 0.0232(6) Uani 1 1 d . . . . .
H59A H 0.763166 0.131805 -0.037667 0.035 Uiso 1 1 calc R U . . .
H59B H 0.802035 0.045468 0.021039 0.035 Uiso 1 1 calc R U . . .
H59C H 0.823588 0.039593 -0.068262 0.035 Uiso 1 1 calc R U . . .
C60 C 0.9493(2) 0.1907(2) -0.07738(16) 0.0229(6) Uani 1 1 d . . . . .
H60A H 0.956452 0.141993 -0.118319 0.034 Uiso 1 1 calc R U . . .
H60B H 1.014359 0.225088 -0.065015 0.034 Uiso 1 1 calc R U . . .
H60C H 0.896213 0.238461 -0.095384 0.034 Uiso 1 1 calc R U . . .
C61 C 1.0407(2) 0.2748(2) 0.09828(17) 0.0201(6) Uani 1 1 d . . . . .
H61 H 1.054857 0.304751 0.047636 0.024 Uiso 1 1 calc R U . . .
C62 C 1.0457(2) 0.3609(3) 0.15597(18) 0.0271(7) Uani 1 1 d . . . . .
H62A H 1.111439 0.394809 0.155599 0.041 Uiso 1 1 calc R U . . .
H62B H 1.038725 0.335773 0.208272 0.041 Uiso 1 1 calc R U . . .
H62C H 0.990074 0.407297 0.140886 0.041 Uiso 1 1 calc R U . . .
C63 C 1.1280(2) 0.2019(3) 0.1184(2) 0.0301(7) Uani 1 1 d . . . . .
H63A H 1.121792 0.146744 0.081646 0.045 Uiso 1 1 calc R U . . .
H63B H 1.124698 0.176908 0.171269 0.045 Uiso 1 1 calc R U . . .
H63C H 1.193567 0.235230 0.115263 0.045 Uiso 1 1 calc R U . . .
C64 C 0.8915(2) 0.1316(2) 0.15886(14) 0.0157(5) Uani 1 1 d . . . . .
H64 H 0.816969 0.115472 0.152904 0.019 Uiso 1 1 calc R U . . .
C65 C 0.9125(2) 0.1785(2) 0.23947(16) 0.0233(6) Uani 1 1 d . . . . .
H65A H 0.986284 0.186772 0.252032 0.035 Uiso 1 1 calc R U . . .
H65B H 0.885579 0.135734 0.278292 0.035 Uiso 1 1 calc R U . . .
H65C H 0.878947 0.243002 0.239635 0.035 Uiso 1 1 calc R U . . .
C66 C 0.9472(2) 0.0320(2) 0.15802(17) 0.0242(6) Uani 1 1 d . . . . .
H66A H 0.928065 -0.001298 0.108435 0.036 Uiso 1 1 calc R U . . .
H66B H 0.927724 -0.009114 0.200710 0.036 Uiso 1 1 calc R U . . .
H66C H 1.021143 0.043072 0.164371 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N4 1.522(4) . ?
B1 C11 1.539(4) . ?
B1 C21 1.574(4) . ?
B1 C12 2.077(4) . ?
B1 Rh5 2.294(3) . ?
B2 N3 1.514(4) . ?
B2 C52 1.543(4) . ?
B2 C39 1.572(4) . ?
B2 C53 2.080(4) . ?
B2 Rh6 2.275(3) . ?
N3 C53 1.459(3) . ?
N3 C48 1.488(3) . ?
N3 Rh6 2.100(2) . ?
N4 C12 1.462(3) . ?
N4 C17 1.492(3) . ?
N4 Rh5 2.114(2) . ?
Rh5 C12 2.028(3) . ?
Rh5 C11 2.184(3) . ?
Rh5 P9 2.3136(8) . ?
Rh5 Cl8 2.3676(9) . ?
Rh6 C53 2.040(3) . ?
Rh6 C52 2.183(3) . ?
Rh6 P10 2.3087(8) . ?
Rh6 Cl7 2.3695(8) . ?
P9 C33 1.847(3) . ?
P9 C36 1.854(3) . ?
P9 C30 1.857(3) . ?
P10 C58 1.857(3) . ?
P10 C64 1.858(3) . ?
P10 C61 1.860(3) . ?
C11 C12 1.430(4) . ?
C11 C15 1.495(4) . ?
C12 C13 1.495(4) . ?
C13 C14 1.535(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.498(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.520(4) . ?
C17 C20 1.530(4) . ?
C17 C19 1.534(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 C26 1.410(4) . ?
C21 C22 1.411(4) . ?
C22 C23 1.392(4) . ?
C22 C27 1.517(4) . ?
C23 C24 1.387(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(4) . ?
C24 C28 1.517(4) . ?
C25 C26 1.398(4) . ?
C25 H25 0.9500 . ?
C26 C29 1.520(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.540(4) . ?
C30 C31 1.540(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.529(4) . ?
C33 C34 1.538(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.524(5) . ?
C36 C38 1.527(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.410(4) . ?
C39 C40 1.412(4) . ?
C40 C41 1.400(4) . ?
C40 C45 1.503(4) . ?
C41 C42 1.377(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(4) . ?
C42 C46 1.522(4) . ?
C43 C44 1.395(4) . ?
C43 H43 0.9500 . ?
C44 C47 1.517(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C51 1.523(4) . ?
C48 C50 1.524(4) . ?
C48 C49 1.532(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.436(4) . ?
C52 C54 1.498(4) . ?
C53 C56 1.492(4) . ?
C54 C55 1.525(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.524(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.525(4) . ?
C58 C59 1.534(4) . ?
C58 H58 1.0000 . ?
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 C63 1.530(4) . ?
C61 C62 1.534(4) . ?
C61 H61 1.0000 . ?
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 C65 1.533(4) . ?
C64 C66 1.537(4) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
N4 B1 C11 88.2(2) . . ?
N4 B1 C21 132.6(2) . . ?
C11 B1 C21 137.5(3) . . ?
N4 B1 C12 44.70(13) . . ?
C11 B1 C12 43.52(14) . . ?
C21 B1 C12 168.8(2) . . ?
N4 B1 Rh5 63.56(13) . . ?
C11 B1 Rh5 66.08(15) . . ?
C21 B1 Rh5 135.9(2) . . ?
C12 B1 Rh5 55.03(10) . . ?
N3 B2 C52 88.1(2) . . ?
N3 B2 C39 128.3(2) . . ?
C52 B2 C39 141.3(2) . . ?
N3 B2 C53 44.52(13) . . ?
C52 B2 C53 43.64(14) . . ?
C39 B2 C53 166.0(2) . . ?
N3 B2 Rh6 63.67(13) . . ?
C52 B2 Rh6 66.60(14) . . ?
C39 B2 Rh6 136.25(18) . . ?
C53 B2 Rh6 55.65(10) . . ?
C53 N3 C48 132.4(2) . . ?
C53 N3 B2 88.79(19) . . ?
C48 N3 B2 134.9(2) . . ?
C53 N3 Rh6 67.18(13) . . ?
C48 N3 Rh6 130.79(17) . . ?
B2 N3 Rh6 76.09(14) . . ?
C12 N4 C17 132.8(2) . . ?
C12 N4 B1 88.2(2) . . ?
C17 N4 B1 135.2(2) . . ?
C12 N4 Rh5 66.22(13) . . ?
C17 N4 Rh5 130.78(18) . . ?
B1 N4 Rh5 76.30(15) . . ?
C12 Rh5 N4 41.25(9) . . ?
C12 Rh5 C11 39.49(10) . . ?
N4 Rh5 C11 59.39(10) . . ?
C12 Rh5 B1 57.03(10) . . ?
N4 Rh5 B1 40.14(9) . . ?
C11 Rh5 B1 40.10(10) . . ?
C12 Rh5 P9 123.30(7) . . ?
N4 Rh5 P9 163.67(6) . . ?
C11 Rh5 P9 105.64(7) . . ?
B1 Rh5 P9 132.79(8) . . ?
C12 Rh5 Cl8 131.54(8) . . ?
N4 Rh5 Cl8 104.29(7) . . ?
C11 Rh5 Cl8 163.03(7) . . ?
B1 Rh5 Cl8 124.70(8) . . ?
P9 Rh5 Cl8 91.09(3) . . ?
C53 Rh6 N3 41.23(9) . . ?
C53 Rh6 C52 39.57(10) . . ?
N3 Rh6 C52 59.46(9) . . ?
C53 Rh6 B2 57.33(10) . . ?
N3 Rh6 B2 40.25(9) . . ?
C52 Rh6 B2 40.42(10) . . ?
C53 Rh6 P10 122.58(8) . . ?
N3 Rh6 P10 163.57(6) . . ?
C52 Rh6 P10 106.86(7) . . ?
B2 Rh6 P10 135.41(8) . . ?
C53 Rh6 Cl7 133.23(8) . . ?
N3 Rh6 Cl7 104.15(6) . . ?
C52 Rh6 Cl7 161.87(7) . . ?
B2 Rh6 Cl7 122.31(8) . . ?
P10 Rh6 Cl7 90.51(3) . . ?
C33 P9 C36 102.50(14) . . ?
C33 P9 C30 108.97(14) . . ?
C36 P9 C30 102.57(14) . . ?
C33 P9 Rh5 110.42(11) . . ?
C36 P9 Rh5 114.27(10) . . ?
C30 P9 Rh5 116.91(9) . . ?
C58 P10 C64 102.33(13) . . ?
C58 P10 C61 104.03(13) . . ?
C64 P10 C61 108.78(13) . . ?
C58 P10 Rh6 116.00(9) . . ?
C64 P10 Rh6 117.10(9) . . ?
C61 P10 Rh6 107.70(10) . . ?
C12 C11 C15 129.7(2) . . ?
C12 C11 B1 88.7(2) . . ?
C15 C11 B1 137.8(2) . . ?
C12 C11 Rh5 64.39(14) . . ?
C15 C11 Rh5 133.61(19) . . ?
B1 C11 Rh5 73.81(15) . . ?
C11 C12 N4 94.9(2) . . ?
C11 C12 C13 132.1(2) . . ?
N4 C12 C13 130.2(2) . . ?
C11 C12 Rh5 76.13(15) . . ?
N4 C12 Rh5 72.53(14) . . ?
C13 C12 Rh5 126.80(19) . . ?
C11 C12 B1 47.80(15) . . ?
N4 C12 B1 47.11(14) . . ?
C13 C12 B1 165.1(2) . . ?
Rh5 C12 B1 67.94(11) . . ?
C12 C13 C14 112.0(2) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 112.9(2) . . ?
C11 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C11 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 106.8(2) . . ?
N4 C17 C20 111.2(2) . . ?
C18 C17 C20 109.5(2) . . ?
N4 C17 C19 108.2(2) . . ?
C18 C17 C19 110.3(2) . . ?
C20 C17 C19 110.7(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.7(3) . . ?
C26 C21 B1 117.6(2) . . ?
C22 C21 B1 124.7(3) . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 C27 118.0(3) . . ?
C21 C22 C27 121.8(3) . . ?
C24 C23 C22 122.3(3) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 117.7(3) . . ?
C23 C24 C28 121.4(3) . . ?
C25 C24 C28 120.9(3) . . ?
C24 C25 C26 121.5(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 C29 118.3(3) . . ?
C21 C26 C29 121.1(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C31 109.9(2) . . ?
C32 C30 P9 117.8(2) . . ?
C31 C30 P9 111.2(2) . . ?
C32 C30 H30 105.7 . . ?
C31 C30 H30 105.7 . . ?
P9 C30 H30 105.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 112.2(3) . . ?
C35 C33 P9 116.0(2) . . ?
C34 C33 P9 113.5(2) . . ?
C35 C33 H33 104.6 . . ?
C34 C33 H33 104.6 . . ?
P9 C33 H33 104.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C38 110.6(3) . . ?
C37 C36 P9 113.7(2) . . ?
C38 C36 P9 110.7(2) . . ?
C37 C36 H36 107.2 . . ?
C38 C36 H36 107.2 . . ?
P9 C36 H36 107.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 118.2(2) . . ?
C44 C39 B2 117.2(2) . . ?
C40 C39 B2 124.5(2) . . ?
C41 C40 C39 119.6(2) . . ?
C41 C40 C45 118.9(2) . . ?
C39 C40 C45 121.6(2) . . ?
C42 C41 C40 121.9(3) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C43 118.6(2) . . ?
C41 C42 C46 120.9(3) . . ?
C43 C42 C46 120.5(3) . . ?
C42 C43 C44 121.4(3) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C43 C44 C39 120.2(3) . . ?
C43 C44 C47 119.3(3) . . ?
C39 C44 C47 120.5(2) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N3 C48 C51 110.8(2) . . ?
N3 C48 C50 108.1(2) . . ?
C51 C48 C50 111.8(2) . . ?
N3 C48 C49 107.3(2) . . ?
C51 C48 C49 109.6(2) . . ?
C50 C48 C49 109.1(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C54 130.4(2) . . ?
C53 C52 B2 88.5(2) . . ?
C54 C52 B2 138.0(2) . . ?
C53 C52 Rh6 64.83(14) . . ?
C54 C52 Rh6 132.51(18) . . ?
B2 C52 Rh6 72.98(14) . . ?
C52 C53 N3 94.5(2) . . ?
C52 C53 C56 132.9(2) . . ?
N3 C53 C56 130.8(2) . . ?
C52 C53 Rh6 75.60(15) . . ?
N3 C53 Rh6 71.60(13) . . ?
C56 C53 Rh6 125.16(19) . . ?
C52 C53 B2 47.84(14) . . ?
N3 C53 B2 46.69(14) . . ?
C56 C53 B2 167.6(2) . . ?
Rh6 C53 B2 67.01(11) . . ?
C52 C54 C55 111.6(2) . . ?
C52 C54 H54A 109.3 . . ?
C55 C54 H54A 109.3 . . ?
C52 C54 H54B 109.3 . . ?
C55 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 C57 114.8(2) . . ?
C53 C56 H56A 108.6 . . ?
C57 C56 H56A 108.6 . . ?
C53 C56 H56B 108.6 . . ?
C57 C56 H56B 108.6 . . ?
H56A C56 H56B 107.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C59 109.6(2) . . ?
C60 C58 P10 114.5(2) . . ?
C59 C58 P10 109.97(18) . . ?
C60 C58 H58 107.5 . . ?
C59 C58 H58 107.5 . . ?
P10 C58 H58 107.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C63 C61 C62 111.2(2) . . ?
C63 C61 P10 116.2(2) . . ?
C62 C61 P10 112.9(2) . . ?
C63 C61 H61 105.1 . . ?
C62 C61 H61 105.1 . . ?
P10 C61 H61 105.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C66 109.3(2) . . ?
C65 C64 P10 111.8(2) . . ?
C66 C64 P10 117.76(18) . . ?
C65 C64 H64 105.7 . . ?
C66 C64 H64 105.7 . . ?
P10 C64 H64 105.7 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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
C52 B2 N3 C53 -2.05(19) . . . . ?
C39 B2 N3 C53 163.7(3) . . . . ?
Rh6 B2 N3 C53 -66.77(13) . . . . ?
C52 B2 N3 C48 -160.6(3) . . . . ?
C39 B2 N3 C48 5.2(5) . . . . ?
C53 B2 N3 C48 -158.5(3) . . . . ?
Rh6 B2 N3 C48 134.7(3) . . . . ?
C52 B2 N3 Rh6 64.72(14) . . . . ?
C39 B2 N3 Rh6 -129.5(3) . . . . ?
C53 B2 N3 Rh6 66.77(13) . . . . ?
C11 B1 N4 C12 1.87(19) . . . . ?
C21 B1 N4 C12 -164.8(3) . . . . ?
Rh5 B1 N4 C12 65.95(13) . . . . ?
C11 B1 N4 C17 160.8(3) . . . . ?
C21 B1 N4 C17 -5.8(5) . . . . ?
C12 B1 N4 C17 158.9(4) . . . . ?
Rh5 B1 N4 C17 -135.1(3) . . . . ?
C11 B1 N4 Rh5 -64.07(15) . . . . ?
C21 B1 N4 Rh5 129.3(3) . . . . ?
C12 B1 N4 Rh5 -65.95(13) . . . . ?
N4 B1 C11 C12 -1.9(2) . . . . ?
C21 B1 C11 C12 163.5(3) . . . . ?
Rh5 B1 C11 C12 -63.67(14) . . . . ?
N4 B1 C11 C15 -159.7(3) . . . . ?
C21 B1 C11 C15 5.7(6) . . . . ?
C12 B1 C11 C15 -157.8(4) . . . . ?
Rh5 B1 C11 C15 138.5(4) . . . . ?
N4 B1 C11 Rh5 61.75(14) . . . . ?
C21 B1 C11 Rh5 -132.8(3) . . . . ?
C12 B1 C11 Rh5 63.67(14) . . . . ?
C15 C11 C12 N4 162.8(3) . . . . ?
B1 C11 C12 N4 2.0(2) . . . . ?
Rh5 C11 C12 N4 -70.65(14) . . . . ?
C15 C11 C12 C13 0.9(5) . . . . ?
B1 C11 C12 C13 -159.9(3) . . . . ?
Rh5 C11 C12 C13 127.5(3) . . . . ?
C15 C11 C12 Rh5 -126.6(3) . . . . ?
B1 C11 C12 Rh5 72.65(15) . . . . ?
C15 C11 C12 B1 160.8(4) . . . . ?
Rh5 C11 C12 B1 -72.65(15) . . . . ?
C17 N4 C12 C11 -161.8(3) . . . . ?
B1 N4 C12 C11 -2.0(2) . . . . ?
Rh5 N4 C12 C11 73.79(16) . . . . ?
C17 N4 C12 C13 0.6(5) . . . . ?
B1 N4 C12 C13 160.4(3) . . . . ?
Rh5 N4 C12 C13 -123.8(3) . . . . ?
C17 N4 C12 Rh5 124.4(3) . . . . ?
B1 N4 C12 Rh5 -75.82(14) . . . . ?
C17 N4 C12 B1 -159.8(4) . . . . ?
Rh5 N4 C12 B1 75.82(14) . . . . ?
C11 C12 C13 C14 71.6(4) . . . . ?
N4 C12 C13 C14 -84.5(3) . . . . ?
Rh5 C12 C13 C14 177.4(2) . . . . ?
B1 C12 C13 C14 -11.3(10) . . . . ?
C12 C11 C15 C16 175.5(3) . . . . ?
B1 C11 C15 C16 -33.9(5) . . . . ?
Rh5 C11 C15 C16 84.6(3) . . . . ?
C12 N4 C17 C18 -159.4(3) . . . . ?
B1 N4 C17 C18 49.9(4) . . . . ?
Rh5 N4 C17 C18 -65.2(3) . . . . ?
C12 N4 C17 C20 -39.9(4) . . . . ?
B1 N4 C17 C20 169.4(3) . . . . ?
Rh5 N4 C17 C20 54.3(3) . . . . ?
C12 N4 C17 C19 81.8(3) . . . . ?
B1 N4 C17 C19 -68.8(4) . . . . ?
Rh5 N4 C17 C19 176.03(18) . . . . ?
N4 B1 C21 C26 98.9(4) . . . . ?
C11 B1 C21 C26 -61.1(4) . . . . ?
C12 B1 C21 C26 27.8(13) . . . . ?
Rh5 B1 C21 C26 -166.4(2) . . . . ?
N4 B1 C21 C22 -83.5(4) . . . . ?
C11 B1 C21 C22 116.4(4) . . . . ?
C12 B1 C21 C22 -154.7(10) . . . . ?
Rh5 B1 C21 C22 11.1(4) . . . . ?
C26 C21 C22 C23 0.8(4) . . . . ?
B1 C21 C22 C23 -176.7(3) . . . . ?
C26 C21 C22 C27 -179.5(3) . . . . ?
B1 C21 C22 C27 2.9(4) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C27 C22 C23 C24 -179.7(3) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C22 C23 C24 C28 179.0(3) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C28 C24 C25 C26 -179.0(3) . . . . ?
C24 C25 C26 C21 0.0(4) . . . . ?
C24 C25 C26 C29 -179.4(3) . . . . ?
C22 C21 C26 C25 -0.8(4) . . . . ?
B1 C21 C26 C25 176.9(2) . . . . ?
C22 C21 C26 C29 178.6(3) . . . . ?
B1 C21 C26 C29 -3.7(4) . . . . ?
C33 P9 C30 C32 70.7(3) . . . . ?
C36 P9 C30 C32 -37.4(3) . . . . ?
Rh5 P9 C30 C32 -163.3(2) . . . . ?
C33 P9 C30 C31 -57.5(2) . . . . ?
C36 P9 C30 C31 -165.6(2) . . . . ?
Rh5 P9 C30 C31 68.6(2) . . . . ?
C36 P9 C33 C35 54.8(3) . . . . ?
C30 P9 C33 C35 -53.3(3) . . . . ?
Rh5 P9 C33 C35 177.0(2) . . . . ?
C36 P9 C33 C34 -173.1(2) . . . . ?
C30 P9 C33 C34 78.7(3) . . . . ?
Rh5 P9 C33 C34 -51.0(3) . . . . ?
C33 P9 C36 C37 56.1(3) . . . . ?
C30 P9 C36 C37 169.1(2) . . . . ?
Rh5 P9 C36 C37 -63.3(2) . . . . ?
C33 P9 C36 C38 -178.6(2) . . . . ?
C30 P9 C36 C38 -65.6(3) . . . . ?
Rh5 P9 C36 C38 61.9(3) . . . . ?
N3 B2 C39 C44 -93.9(3) . . . . ?
C52 B2 C39 C44 63.0(5) . . . . ?
C53 B2 C39 C44 -39.8(10) . . . . ?
Rh6 B2 C39 C44 175.6(2) . . . . ?
N3 B2 C39 C40 82.3(4) . . . . ?
C52 B2 C39 C40 -120.8(4) . . . . ?
C53 B2 C39 C40 136.4(8) . . . . ?
Rh6 B2 C39 C40 -8.2(4) . . . . ?
C44 C39 C40 C41 2.7(4) . . . . ?
B2 C39 C40 C41 -173.5(3) . . . . ?
C44 C39 C40 C45 -176.9(3) . . . . ?
B2 C39 C40 C45 7.0(4) . . . . ?
C39 C40 C41 C42 -0.1(4) . . . . ?
C45 C40 C41 C42 179.4(3) . . . . ?
C40 C41 C42 C43 -2.2(4) . . . . ?
C40 C41 C42 C46 178.7(3) . . . . ?
C41 C42 C43 C44 2.0(4) . . . . ?
C46 C42 C43 C44 -178.9(3) . . . . ?
C42 C43 C44 C39 0.6(4) . . . . ?
C42 C43 C44 C47 -178.3(3) . . . . ?
C40 C39 C44 C43 -2.9(4) . . . . ?
B2 C39 C44 C43 173.5(2) . . . . ?
C40 C39 C44 C47 176.0(2) . . . . ?
B2 C39 C44 C47 -7.6(4) . . . . ?
C53 N3 C48 C51 41.2(4) . . . . ?
B2 N3 C48 C51 -168.5(3) . . . . ?
Rh6 N3 C48 C51 -54.2(3) . . . . ?
C53 N3 C48 C50 -81.6(3) . . . . ?
B2 N3 C48 C50 68.7(3) . . . . ?
Rh6 N3 C48 C50 -176.98(17) . . . . ?
C53 N3 C48 C49 160.8(2) . . . . ?
B2 N3 C48 C49 -48.9(4) . . . . ?
Rh6 N3 C48 C49 65.4(3) . . . . ?
N3 B2 C52 C53 2.08(19) . . . . ?
C39 B2 C52 C53 -160.0(3) . . . . ?
Rh6 B2 C52 C53 64.09(14) . . . . ?
N3 B2 C52 C54 162.2(3) . . . . ?
C39 B2 C52 C54 0.2(6) . . . . ?
C53 B2 C52 C54 160.1(4) . . . . ?
Rh6 B2 C52 C54 -135.8(3) . . . . ?
N3 B2 C52 Rh6 -62.01(13) . . . . ?
C39 B2 C52 Rh6 136.0(4) . . . . ?
C53 B2 C52 Rh6 -64.09(14) . . . . ?
C54 C52 C53 N3 -164.8(3) . . . . ?
B2 C52 C53 N3 -2.2(2) . . . . ?
Rh6 C52 C53 N3 69.69(14) . . . . ?
C54 C52 C53 C56 0.5(5) . . . . ?
B2 C52 C53 C56 163.2(3) . . . . ?
Rh6 C52 C53 C56 -124.9(3) . . . . ?
C54 C52 C53 Rh6 125.5(3) . . . . ?
B2 C52 C53 Rh6 -71.86(14) . . . . ?
C54 C52 C53 B2 -162.7(3) . . . . ?
Rh6 C52 C53 B2 71.86(14) . . . . ?
C48 N3 C53 C52 161.7(3) . . . . ?
B2 N3 C53 C52 2.2(2) . . . . ?
Rh6 N3 C53 C52 -73.19(15) . . . . ?
C48 N3 C53 C56 -4.2(5) . . . . ?
B2 N3 C53 C56 -163.6(3) . . . . ?
Rh6 N3 C53 C56 121.0(3) . . . . ?
C48 N3 C53 Rh6 -125.1(3) . . . . ?
B2 N3 C53 Rh6 75.40(14) . . . . ?
C48 N3 C53 B2 159.5(3) . . . . ?
Rh6 N3 C53 B2 -75.40(14) . . . . ?
C53 C52 C54 C55 -170.2(3) . . . . ?
B2 C52 C54 C55 36.3(4) . . . . ?
Rh6 C52 C54 C55 -78.9(3) . . . . ?
C52 C53 C56 C57 -84.9(4) . . . . ?
N3 C53 C56 C57 75.6(4) . . . . ?
Rh6 C53 C56 C57 171.3(2) . . . . ?
B2 C53 C56 C57 2.5(12) . . . . ?
C64 P10 C58 C60 -172.4(2) . . . . ?
C61 P10 C58 C60 -59.1(2) . . . . ?
Rh6 P10 C58 C60 58.9(2) . . . . ?
C64 P10 C58 C59 63.7(2) . . . . ?
C61 P10 C58 C59 176.96(19) . . . . ?
Rh6 P10 C58 C59 -65.0(2) . . . . ?
C58 P10 C61 C63 -61.2(2) . . . . ?
C64 P10 C61 C63 47.3(3) . . . . ?
Rh6 P10 C61 C63 175.1(2) . . . . ?
C58 P10 C61 C62 168.5(2) . . . . ?
C64 P10 C61 C62 -83.0(2) . . . . ?
Rh6 P10 C61 C62 44.9(2) . . . . ?
C58 P10 C64 C65 163.67(19) . . . . ?
C61 P10 C64 C65 54.0(2) . . . . ?
Rh6 P10 C64 C65 -68.3(2) . . . . ?
C58 P10 C64 C66 35.8(2) . . . . ?
C61 P10 C64 C66 -73.9(2) . . . . ?
Rh6 P10 C64 C66 163.80(18) . . . . ?

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_test_a_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1997146'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H46 B Cl F3 N P Rh'
_chemical_formula_sum            'C31 H46 B Cl F3 N P Rh'
_chemical_formula_weight         669.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.758(4)
_cell_length_b                   11.7829(18)
_cell_length_c                   19.206(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.324(9)
_cell_angle_gamma                90
_cell_volume                     3188.3(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      27.13
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    0.708
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 -2.00 -1.00 0.0720
1.00 -2.00 0.00 0.0650
-1.00 1.00 2.00 0.0710
0.00 1.00 -1.00 0.1240
-1.00 2.00 1.00 0.0690
0.00 -2.00 1.00 0.0970
0.00 2.00 -1.00 0.1110
-1.00 -2.00 0.00 0.0870
1.00 2.00 0.00 0.0860
1.00 -2.00 2.00 0.0870
-2.00 -1.00 0.00 0.0910
1.00 -1.00 1.00 0.0780
-2.00 1.00 -1.00 0.0680
2.00 -1.00 1.00 0.0620
-2.00 -2.00 1.00 0.0940
1.00 0.00 0.00 0.0620
-1.00 0.00 0.00 0.0710
2.00 -1.00 0.00 0.0520
-2.00 1.00 0.00 0.0760
2.00 -1.00 -2.00 0.1020
0.00 -1.00 -2.00 0.1220
1.00 0.00 -1.00 0.0990

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            40545
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6509
_reflns_number_gt                6064
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
The most disagreeable reflection was omitted.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²+2.5977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6509
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0481
_refine_ls_wR_factor_gt          0.0466
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.19047(2) 0.67947(2) 0.39574(2) 0.01069(4) Uani 1 1 d . . . . .
F1 F 0.59426(7) 0.70321(10) 0.19420(6) 0.0344(3) Uani 1 1 d . . . . .
C1 C 0.28736(10) 0.77248(12) 0.36379(8) 0.0127(3) Uani 1 1 d . . . . .
P1 P 0.23290(3) 0.50530(3) 0.44864(2) 0.01234(8) Uani 1 1 d . . . . .
Cl1 Cl 0.02768(2) 0.63720(3) 0.34835(2) 0.01833(8) Uani 1 1 d . . . . .
N1 N 0.20958(8) 0.84885(10) 0.36354(7) 0.0117(2) Uani 1 1 d . . . . .
B1 B 0.24664(11) 0.85109(14) 0.44661(9) 0.0126(3) Uani 1 1 d . . . . .
C4 C 0.29940(10) 1.02329(13) 0.52640(8) 0.0139(3) Uani 1 1 d . . . . .
C3 C 0.23072(10) 0.93631(12) 0.50444(8) 0.0133(3) Uani 1 1 d . . . . .
F3 F 0.50620(8) 0.55758(9) 0.15727(6) 0.0352(3) Uani 1 1 d . . . . .
C2 C 0.32253(10) 0.76425(12) 0.44131(8) 0.0128(3) Uani 1 1 d . . . . .
H2 H 0.384801 0.740226 0.475745 0.015 Uiso 1 1 calc R U . . .
F2 F 0.47182(8) 0.71557(10) 0.10102(5) 0.0330(3) Uani 1 1 d . . . . .
C5 C 0.29156(11) 1.10402(13) 0.57697(8) 0.0162(3) Uani 1 1 d . . . . .
H5 H 0.338591 1.161488 0.591367 0.019 Uiso 1 1 calc R U . . .
C6 C 0.21667(11) 1.10308(13) 0.60717(8) 0.0178(3) Uani 1 1 d . . . . .
C9 C 0.38108(11) 1.03162(13) 0.49432(9) 0.0177(3) Uani 1 1 d . . . . .
H9A H 0.356384 1.046305 0.441826 0.027 Uiso 1 1 calc R U . . .
H9B H 0.416638 0.960135 0.502460 0.027 Uiso 1 1 calc R U . . .
H9C H 0.423179 1.093816 0.517877 0.027 Uiso 1 1 calc R U . . .
C8 C 0.15636(10) 0.93304(13) 0.53638(8) 0.0154(3) Uani 1 1 d . . . . .
C7 C 0.15067(11) 1.01606(14) 0.58687(8) 0.0175(3) Uani 1 1 d . . . . .
H7 H 0.100086 1.012824 0.607947 0.021 Uiso 1 1 calc R U . . .
C10 C 0.20741(14) 1.19564(15) 0.65898(10) 0.0291(4) Uani 1 1 d . . . . .
H10A H 0.222412 1.269081 0.641146 0.044 Uiso 1 1 calc R U . . .
H10B H 0.251530 1.180891 0.707470 0.044 Uiso 1 1 calc R U . . .
H10C H 0.142268 1.197022 0.661952 0.044 Uiso 1 1 calc R U . . .
C13 C 0.11061(11) 0.85363(14) 0.23436(8) 0.0189(3) Uani 1 1 d . . . . .
H13A H 0.064018 0.899495 0.198325 0.028 Uiso 1 1 calc R U . . .
H13B H 0.080376 0.783732 0.243961 0.028 Uiso 1 1 calc R U . . .
H13C H 0.163441 0.834464 0.215414 0.028 Uiso 1 1 calc R U . . .
C14 C 0.20569(12) 1.02338(14) 0.29326(10) 0.0220(3) Uani 1 1 d . . . . .
H14A H 0.261865 0.996997 0.280755 0.033 Uiso 1 1 calc R U . . .
H14B H 0.225611 1.068433 0.338148 0.033 Uiso 1 1 calc R U . . .
H14C H 0.166518 1.070277 0.253474 0.033 Uiso 1 1 calc R U . . .
C15 C 0.06499(11) 0.95948(14) 0.33155(9) 0.0190(3) Uani 1 1 d . . . . .
H15A H 0.023730 1.010190 0.295287 0.028 Uiso 1 1 calc R U . . .
H15B H 0.089566 0.999913 0.377960 0.028 Uiso 1 1 calc R U . . .
H15C H 0.028579 0.893136 0.338506 0.028 Uiso 1 1 calc R U . . .
C16 C 0.33537(10) 0.75160(12) 0.30707(8) 0.0131(3) Uani 1 1 d . . . . .
C17 C 0.30069(11) 0.67835(13) 0.24834(8) 0.0157(3) Uani 1 1 d . . . . .
H17 H 0.239388 0.645847 0.239475 0.019 Uiso 1 1 calc R U . . .
C18 C 0.35500(11) 0.65237(13) 0.20256(8) 0.0163(3) Uani 1 1 d . . . . .
H18 H 0.331246 0.602051 0.162627 0.020 Uiso 1 1 calc R U . . .
C19 C 0.44469(11) 0.70084(13) 0.21577(8) 0.0156(3) Uani 1 1 d . . . . .
C20 C 0.47897(11) 0.77645(14) 0.27279(9) 0.0188(3) Uani 1 1 d . . . . .
H20 H 0.539187 0.811316 0.280396 0.023 Uiso 1 1 calc R U . . .
C21 C 0.42464(11) 0.80079(13) 0.31866(9) 0.0177(3) Uani 1 1 d . . . . .
H21 H 0.448433 0.851469 0.358388 0.021 Uiso 1 1 calc R U . . .
C22 C 0.50418(11) 0.66976(14) 0.16770(9) 0.0198(3) Uani 1 1 d . . . . .
C23 C 0.35910(10) 0.46737(13) 0.46114(9) 0.0172(3) Uani 1 1 d . . . . .
H23 H 0.397223 0.527647 0.493554 0.021 Uiso 1 1 calc R U . . .
C24 C 0.38731(12) 0.47343(15) 0.39087(10) 0.0247(4) Uani 1 1 d . . . . .
H24A H 0.358129 0.410177 0.358901 0.037 Uiso 1 1 calc R U . . .
H24B H 0.456530 0.468558 0.402624 0.037 Uiso 1 1 calc R U . . .
H24C H 0.365380 0.545427 0.366015 0.037 Uiso 1 1 calc R U . . .
C25 C 0.39240(12) 0.35536(15) 0.50068(11) 0.0301(4) Uani 1 1 d . . . . .
H25A H 0.361260 0.291951 0.469714 0.045 Uiso 1 1 calc R U . . .
H25B H 0.375929 0.353770 0.546479 0.045 Uiso 1 1 calc R U . . .
H25C H 0.461354 0.348568 0.511198 0.045 Uiso 1 1 calc R U . . .
C26 C 0.22510(11) 0.49886(14) 0.54293(8) 0.0172(3) Uani 1 1 d . . . . .
H26 H 0.248107 0.422442 0.563298 0.021 Uiso 1 1 calc R U . . .
C27 C 0.28850(12) 0.58852(16) 0.59179(9) 0.0256(4) Uani 1 1 d . . . . .
H27A H 0.354802 0.574948 0.593966 0.038 Uiso 1 1 calc R U . . .
H27B H 0.281969 0.583719 0.641014 0.038 Uiso 1 1 calc R U . . .
H27C H 0.269276 0.664216 0.571646 0.038 Uiso 1 1 calc R U . . .
C28 C 0.12232(12) 0.51157(15) 0.54366(9) 0.0224(3) Uani 1 1 d . . . . .
H28A H 0.096796 0.584011 0.521146 0.034 Uiso 1 1 calc R U . . .
H28B H 0.120041 0.509784 0.594129 0.034 Uiso 1 1 calc R U . . .
H28C H 0.084213 0.449071 0.516182 0.034 Uiso 1 1 calc R U . . .
C29 C 0.15252(11) 0.39063(13) 0.40049(9) 0.0166(3) Uani 1 1 d . . . . .
H29 H 0.086926 0.420447 0.393273 0.020 Uiso 1 1 calc R U . . .
C30 C 0.16011(12) 0.37224(15) 0.32373(9) 0.0239(4) Uani 1 1 d . . . . .
H30A H 0.105754 0.327468 0.295194 0.036 Uiso 1 1 calc R U . . .
H30B H 0.219041 0.331561 0.326645 0.036 Uiso 1 1 calc R U . . .
H30C H 0.160397 0.445892 0.300094 0.036 Uiso 1 1 calc R U . . .
C31 C 0.15557(13) 0.27683(14) 0.43930(10) 0.0260(4) Uani 1 1 d . . . . .
H31A H 0.101890 0.229879 0.412077 0.039 Uiso 1 1 calc R U . . .
H31B H 0.151618 0.289858 0.488711 0.039 Uiso 1 1 calc R U . . .
H31C H 0.215154 0.237787 0.442010 0.039 Uiso 1 1 calc R U . . .
C12 C 0.14787(10) 0.92076(13) 0.30487(8) 0.0151(3) Uani 1 1 d . . . . .
C11 C 0.08172(11) 0.84112(14) 0.51825(9) 0.0211(3) Uani 1 1 d . . . . .
H11A H 0.018679 0.875524 0.508285 0.032 Uiso 1 1 calc R U . . .
H11B H 0.092452 0.788829 0.559596 0.032 Uiso 1 1 calc R U . . .
H11C H 0.085563 0.799342 0.475099 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 2.0359(15) . ?
Rh1 C2 2.1323(15) . ?
Rh1 N1 2.1328(12) . ?
Rh1 B1 2.2909(17) . ?
Rh1 P1 2.2929(5) . ?
Rh1 Cl1 2.3551(7) . ?
F1 C22 1.3338(19) . ?
C1 C2 1.427(2) . ?
C1 N1 1.4574(18) . ?
C1 C16 1.486(2) . ?
C1 B1 2.078(2) . ?
P1 C26 1.8501(17) . ?
P1 C29 1.8533(16) . ?
P1 C23 1.8601(16) . ?
N1 C12 1.4852(19) . ?
N1 B1 1.525(2) . ?
B1 C2 1.543(2) . ?
B1 C3 1.566(2) . ?
C4 C5 1.389(2) . ?
C4 C3 1.414(2) . ?
C4 C9 1.512(2) . ?
C3 C8 1.408(2) . ?
F3 C22 1.3385(19) . ?
C2 H2 1.0000 . ?
F2 C22 1.340(2) . ?
C5 C6 1.393(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(2) . ?
C6 C10 1.510(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 C7 1.398(2) . ?
C8 C11 1.510(2) . ?
C7 H7 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 C12 1.523(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C12 1.534(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C12 1.530(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.391(2) . ?
C16 C21 1.395(2) . ?
C17 C18 1.389(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(2) . ?
C19 C22 1.497(2) . ?
C20 C21 1.386(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C23 C24 1.528(2) . ?
C23 C25 1.529(2) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.529(2) . ?
C26 C27 1.533(2) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.527(2) . ?
C29 C31 1.528(2) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 C2 39.95(6) . . ?
C1 Rh1 N1 40.84(5) . . ?
C2 Rh1 N1 59.80(5) . . ?
C1 Rh1 B1 57.04(6) . . ?
C2 Rh1 B1 40.62(5) . . ?
N1 Rh1 B1 40.13(5) . . ?
C1 Rh1 P1 119.46(4) . . ?
C2 Rh1 P1 98.15(4) . . ?
N1 Rh1 P1 157.49(3) . . ?
B1 Rh1 P1 125.78(5) . . ?
C1 Rh1 Cl1 136.43(5) . . ?
C2 Rh1 Cl1 163.80(4) . . ?
N1 Rh1 Cl1 107.07(3) . . ?
B1 Rh1 Cl1 123.33(4) . . ?
P1 Rh1 Cl1 95.425(16) . . ?
C2 C1 N1 94.98(11) . . ?
C2 C1 C16 130.46(13) . . ?
N1 C1 C16 130.30(13) . . ?
C2 C1 Rh1 73.66(9) . . ?
N1 C1 Rh1 73.15(8) . . ?
C16 C1 Rh1 131.51(11) . . ?
C2 C1 B1 47.91(9) . . ?
N1 C1 B1 47.19(8) . . ?
C16 C1 B1 160.82(12) . . ?
Rh1 C1 B1 67.67(6) . . ?
C26 P1 C29 103.98(7) . . ?
C26 P1 C23 102.45(7) . . ?
C29 P1 C23 110.90(7) . . ?
C26 P1 Rh1 112.46(5) . . ?
C29 P1 Rh1 112.43(5) . . ?
C23 P1 Rh1 113.77(5) . . ?
C1 N1 C12 131.24(12) . . ?
C1 N1 B1 88.31(11) . . ?
C12 N1 B1 137.03(12) . . ?
C1 N1 Rh1 66.01(7) . . ?
C12 N1 Rh1 130.52(9) . . ?
B1 N1 Rh1 75.52(8) . . ?
N1 B1 C2 87.76(11) . . ?
N1 B1 C3 132.08(13) . . ?
C2 B1 C3 137.50(14) . . ?
N1 B1 C1 44.51(8) . . ?
C2 B1 C1 43.35(8) . . ?
C3 B1 C1 165.31(12) . . ?
N1 B1 Rh1 64.35(7) . . ?
C2 B1 Rh1 64.15(8) . . ?
C3 B1 Rh1 139.18(11) . . ?
C1 B1 Rh1 55.29(6) . . ?
C5 C4 C3 120.22(14) . . ?
C5 C4 C9 118.90(14) . . ?
C3 C4 C9 120.88(13) . . ?
C8 C3 C4 118.18(14) . . ?
C8 C3 B1 126.32(14) . . ?
C4 C3 B1 115.50(13) . . ?
C1 C2 B1 88.74(12) . . ?
C1 C2 Rh1 66.39(8) . . ?
B1 C2 Rh1 75.22(9) . . ?
C1 C2 H2 133.4 . . ?
B1 C2 H2 133.4 . . ?
Rh1 C2 H2 133.4 . . ?
C4 C5 C6 121.84(14) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 117.81(14) . . ?
C7 C6 C10 121.68(15) . . ?
C5 C6 C10 120.50(15) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 C3 119.92(14) . . ?
C7 C8 C11 118.14(14) . . ?
C3 C8 C11 121.94(14) . . ?
C6 C7 C8 122.00(14) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.27(14) . . ?
C17 C16 C1 123.82(13) . . ?
C21 C16 C1 116.61(13) . . ?
C18 C17 C16 120.52(14) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.36(14) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 120.73(14) . . ?
C20 C19 C22 120.11(14) . . ?
C18 C19 C22 119.16(14) . . ?
C19 C20 C21 119.41(14) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C16 120.67(14) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
F1 C22 F3 106.55(13) . . ?
F1 C22 F2 106.06(13) . . ?
F3 C22 F2 105.80(14) . . ?
F1 C22 C19 113.17(14) . . ?
F3 C22 C19 112.17(13) . . ?
F2 C22 C19 112.55(13) . . ?
C24 C23 C25 110.32(14) . . ?
C24 C23 P1 113.61(11) . . ?
C25 C23 P1 115.65(11) . . ?
C24 C23 H23 105.4 . . ?
C25 C23 H23 105.4 . . ?
P1 C23 H23 105.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 110.70(14) . . ?
C28 C26 P1 110.86(11) . . ?
C27 C26 P1 111.50(11) . . ?
C28 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
P1 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 110.27(14) . . ?
C30 C29 P1 111.43(11) . . ?
C31 C29 P1 118.34(11) . . ?
C30 C29 H29 105.2 . . ?
C31 C29 H29 105.2 . . ?
P1 C29 H29 105.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C12 C13 110.85(12) . . ?
N1 C12 C15 106.67(12) . . ?
C13 C12 C15 109.86(13) . . ?
N1 C12 C14 108.54(12) . . ?
C13 C12 C14 110.45(13) . . ?
C15 C12 C14 110.39(13) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
C2 C1 N1 C12 165.00(14) . . . . ?
C16 C1 N1 C12 6.9(2) . . . . ?
Rh1 C1 N1 C12 -123.75(14) . . . . ?
B1 C1 N1 C12 161.36(18) . . . . ?
C2 C1 N1 B1 3.64(11) . . . . ?
C16 C1 N1 B1 -154.48(16) . . . . ?
Rh1 C1 N1 B1 74.89(8) . . . . ?
C2 C1 N1 Rh1 -71.25(9) . . . . ?
C16 C1 N1 Rh1 130.62(16) . . . . ?
B1 C1 N1 Rh1 -74.89(8) . . . . ?
C1 N1 B1 C2 -3.36(10) . . . . ?
C12 N1 B1 C2 -162.71(15) . . . . ?
Rh1 N1 B1 C2 62.28(8) . . . . ?
C1 N1 B1 C3 160.14(16) . . . . ?
C12 N1 B1 C3 0.8(3) . . . . ?
Rh1 N1 B1 C3 -134.22(16) . . . . ?
C12 N1 B1 C1 -159.3(2) . . . . ?
Rh1 N1 B1 C1 65.64(7) . . . . ?
C1 N1 B1 Rh1 -65.64(7) . . . . ?
C12 N1 B1 Rh1 135.01(16) . . . . ?
C5 C4 C3 C8 -1.4(2) . . . . ?
C9 C4 C3 C8 179.95(14) . . . . ?
C5 C4 C3 B1 179.42(13) . . . . ?
C9 C4 C3 B1 0.7(2) . . . . ?
N1 B1 C3 C8 87.6(2) . . . . ?
C2 B1 C3 C8 -117.2(2) . . . . ?
C1 B1 C3 C8 157.5(4) . . . . ?
Rh1 B1 C3 C8 -11.2(3) . . . . ?
N1 B1 C3 C4 -93.24(19) . . . . ?
C2 B1 C3 C4 61.9(2) . . . . ?
C1 B1 C3 C4 -23.4(5) . . . . ?
Rh1 B1 C3 C4 167.95(13) . . . . ?
N1 C1 C2 B1 -3.60(11) . . . . ?
C16 C1 C2 B1 154.47(16) . . . . ?
Rh1 C1 C2 B1 -74.41(8) . . . . ?
N1 C1 C2 Rh1 70.81(8) . . . . ?
C16 C1 C2 Rh1 -131.12(16) . . . . ?
B1 C1 C2 Rh1 74.41(8) . . . . ?
N1 B1 C2 C1 3.43(11) . . . . ?
C3 B1 C2 C1 -158.39(19) . . . . ?
Rh1 B1 C2 C1 65.89(8) . . . . ?
N1 B1 C2 Rh1 -62.46(7) . . . . ?
C3 B1 C2 Rh1 135.72(19) . . . . ?
C1 B1 C2 Rh1 -65.89(8) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
C9 C4 C5 C6 178.26(14) . . . . ?
C4 C5 C6 C7 2.0(2) . . . . ?
C4 C5 C6 C10 -176.75(15) . . . . ?
C4 C3 C8 C7 1.6(2) . . . . ?
B1 C3 C8 C7 -179.26(14) . . . . ?
C4 C3 C8 C11 -177.90(14) . . . . ?
B1 C3 C8 C11 1.2(2) . . . . ?
C5 C6 C7 C8 -1.7(2) . . . . ?
C10 C6 C7 C8 177.00(15) . . . . ?
C3 C8 C7 C6 -0.1(2) . . . . ?
C11 C8 C7 C6 179.47(14) . . . . ?
C2 C1 C16 C17 126.34(18) . . . . ?
N1 C1 C16 C17 -82.9(2) . . . . ?
Rh1 C1 C16 C17 21.2(2) . . . . ?
B1 C1 C16 C17 -156.9(3) . . . . ?
C2 C1 C16 C21 -47.3(2) . . . . ?
N1 C1 C16 C21 103.55(18) . . . . ?
Rh1 C1 C16 C21 -152.39(12) . . . . ?
B1 C1 C16 C21 29.5(4) . . . . ?
C21 C16 C17 C18 1.4(2) . . . . ?
C1 C16 C17 C18 -172.05(14) . . . . ?
C16 C17 C18 C19 -0.3(2) . . . . ?
C17 C18 C19 C20 -1.6(2) . . . . ?
C17 C18 C19 C22 178.09(14) . . . . ?
C18 C19 C20 C21 2.3(2) . . . . ?
C22 C19 C20 C21 -177.35(15) . . . . ?
C19 C20 C21 C16 -1.2(2) . . . . ?
C17 C16 C21 C20 -0.6(2) . . . . ?
C1 C16 C21 C20 173.26(15) . . . . ?
C20 C19 C22 F1 12.3(2) . . . . ?
C18 C19 C22 F1 -167.41(14) . . . . ?
C20 C19 C22 F3 132.86(16) . . . . ?
C18 C19 C22 F3 -46.8(2) . . . . ?
C20 C19 C22 F2 -107.97(17) . . . . ?
C18 C19 C22 F2 72.35(19) . . . . ?
C26 P1 C23 C24 -176.37(12) . . . . ?
C29 P1 C23 C24 73.20(13) . . . . ?
Rh1 P1 C23 C24 -54.72(13) . . . . ?
C26 P1 C23 C25 54.56(15) . . . . ?
C29 P1 C23 C25 -55.87(15) . . . . ?
Rh1 P1 C23 C25 176.21(12) . . . . ?
C29 P1 C26 C28 -56.57(13) . . . . ?
C23 P1 C26 C28 -172.13(11) . . . . ?
Rh1 P1 C26 C28 65.33(12) . . . . ?
C29 P1 C26 C27 179.60(12) . . . . ?
C23 P1 C26 C27 64.04(13) . . . . ?
Rh1 P1 C26 C27 -58.50(12) . . . . ?
C26 P1 C29 C30 -172.18(11) . . . . ?
C23 P1 C29 C30 -62.74(13) . . . . ?
Rh1 P1 C29 C30 65.90(12) . . . . ?
C26 P1 C29 C31 -42.80(14) . . . . ?
C23 P1 C29 C31 66.64(14) . . . . ?
Rh1 P1 C29 C31 -164.71(11) . . . . ?
C1 N1 C12 C13 47.3(2) . . . . ?
B1 N1 C12 C13 -160.68(15) . . . . ?
Rh1 N1 C12 C13 -44.89(17) . . . . ?
C1 N1 C12 C15 166.85(14) . . . . ?
B1 N1 C12 C15 -41.1(2) . . . . ?
Rh1 N1 C12 C15 74.68(15) . . . . ?
C1 N1 C12 C14 -74.20(19) . . . . ?
B1 N1 C12 C14 77.8(2) . . . . ?
Rh1 N1 C12 C14 -166.37(10) . . . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_test_a_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1997143'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H47 B Cl N P Rh'
_chemical_formula_sum            'C28 H47 B Cl N P Rh'
_chemical_formula_weight         577.80

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   17.729(7)
_cell_length_b                   9.767(4)
_cell_length_c                   19.228(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.848(10)
_cell_angle_gamma                90
_cell_volume                     2996(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9205
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.78
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.224
_exptl_absorpt_coefficient_mu    0.728
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 1.00 0.1250
0.00 -1.00 -1.00 0.0480
1.00 0.00 -1.00 0.1230
-1.00 0.00 1.00 0.1210
1.00 1.00 0.00 0.1450
-1.00 -1.00 0.00 0.0850
0.00 0.00 1.00 0.0840
-1.00 1.00 0.00 0.1470
1.00 -1.00 0.00 0.0570
-1.00 -2.00 -1.00 0.0600
1.00 2.00 1.00 0.1400
2.00 1.00 -1.00 0.1490
-1.00 0.00 -1.00 0.0490
1.00 0.00 1.00 0.1290

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            29577
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.305
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6125
_reflns_number_gt                5556
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²+2.1918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6125
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.42285(11) 0.5804(2) 0.67353(11) 0.0151(4) Uani 1 1 d . . . . .
N2 N 0.38284(8) 0.52808(14) 0.72405(8) 0.0138(3) Uani 1 1 d . . . . .
Rh3 Rh 0.28583(2) 0.51823(2) 0.61017(2) 0.01192(5) Uani 1 1 d . . . . .
P5 P 0.20996(3) 0.46373(4) 0.48080(2) 0.01493(9) Uani 1 1 d . . . . .
Cl4 Cl 0.17412(3) 0.64329(5) 0.61353(3) 0.02390(10) Uani 1 1 d . . . . .
C6 C 0.24169(12) 0.30088(19) 0.45226(11) 0.0238(4) Uani 1 1 d . . . . .
H6 H 0.302459 0.312879 0.465526 0.029 Uiso 1 1 calc R U . . .
C7 C 0.23860(19) 0.1796(2) 0.50014(15) 0.0508(7) Uani 1 1 d . . . . .
H7A H 0.180591 0.147894 0.481352 0.076 Uiso 1 1 calc R U . . .
H7B H 0.259820 0.207205 0.554402 0.076 Uiso 1 1 calc R U . . .
H7C H 0.273401 0.105416 0.495620 0.076 Uiso 1 1 calc R U . . .
C8 C 0.20079(17) 0.2636(3) 0.36692(13) 0.0483(7) Uani 1 1 d . . . . .
H8A H 0.203670 0.342189 0.336444 0.072 Uiso 1 1 calc R U . . .
H8B H 0.142014 0.239060 0.351229 0.072 Uiso 1 1 calc R U . . .
H8C H 0.230341 0.185701 0.358082 0.072 Uiso 1 1 calc R U . . .
C9 C 0.22643(12) 0.5916(2) 0.41781(11) 0.0264(4) Uani 1 1 d . . . . .
H9 H 0.194411 0.560845 0.363052 0.032 Uiso 1 1 calc R U . . .
C10 C 0.31843(15) 0.6015(3) 0.43471(14) 0.0475(7) Uani 1 1 d . . . . .
H10A H 0.338046 0.512042 0.426203 0.071 Uiso 1 1 calc R U . . .
H10B H 0.351393 0.629476 0.488545 0.071 Uiso 1 1 calc R U . . .
H10C H 0.325136 0.669311 0.400254 0.071 Uiso 1 1 calc R U . . .
C11 C 0.19196(18) 0.7314(2) 0.42601(13) 0.0442(6) Uani 1 1 d . . . . .
H11A H 0.205415 0.799604 0.395738 0.066 Uiso 1 1 calc R U . . .
H11B H 0.217414 0.758604 0.480525 0.066 Uiso 1 1 calc R U . . .
H11C H 0.131007 0.725463 0.407021 0.066 Uiso 1 1 calc R U . . .
C12 C 0.09499(11) 0.4655(2) 0.44765(10) 0.0223(4) Uani 1 1 d . . . . .
H12 H 0.082682 0.554755 0.466028 0.027 Uiso 1 1 calc R U . . .
C13 C 0.06735(13) 0.3562(3) 0.48793(13) 0.0384(5) Uani 1 1 d . . . . .
H13A H 0.008154 0.369866 0.475846 0.058 Uiso 1 1 calc R U . . .
H13B H 0.101322 0.362785 0.543918 0.058 Uiso 1 1 calc R U . . .
H13C H 0.074737 0.265477 0.470006 0.058 Uiso 1 1 calc R U . . .
C14 C 0.03997(13) 0.4638(3) 0.36056(12) 0.0395(6) Uani 1 1 d . . . . .
H14A H 0.057261 0.537711 0.336167 0.059 Uiso 1 1 calc R U . . .
H14B H -0.018740 0.477029 0.350338 0.059 Uiso 1 1 calc R U . . .
H14C H 0.046084 0.375565 0.339279 0.059 Uiso 1 1 calc R U . . .
C15 C 0.40901(10) 0.43582(17) 0.63708(9) 0.0143(3) Uani 1 1 d . . . . .
C16 C 0.37572(10) 0.39459(17) 0.68985(9) 0.0150(3) Uani 1 1 d . . . . .
C17 C 0.36317(12) 0.25994(18) 0.71876(11) 0.0224(4) Uani 1 1 d . . . . .
H17A H 0.307907 0.257710 0.718758 0.034 Uiso 1 1 calc R U . . .
H17B H 0.406710 0.245866 0.771499 0.034 Uiso 1 1 calc R U . . .
H17C H 0.366604 0.187192 0.685153 0.034 Uiso 1 1 calc R U . . .
C18 C 0.43589(10) 0.35382(17) 0.59115(9) 0.0157(3) Uani 1 1 d . . . . .
C19 C 0.46074(11) 0.28776(18) 0.55309(10) 0.0188(4) Uani 1 1 d . . . . .
C20 C 0.48413(12) 0.2056(2) 0.50175(11) 0.0272(4) Uani 1 1 d . . . . .
H20A H 0.444350 0.129932 0.480308 0.041 Uiso 1 1 calc R U . . .
H20B H 0.540716 0.168774 0.531045 0.041 Uiso 1 1 calc R U . . .
H20C H 0.482976 0.263236 0.459571 0.041 Uiso 1 1 calc R U . . .
C21 C 0.47813(10) 0.70844(18) 0.67830(9) 0.0157(3) Uani 1 1 d . . . . .
C22 C 0.56554(11) 0.68564(19) 0.70737(10) 0.0191(4) Uani 1 1 d . . . . .
C23 C 0.61841(11) 0.7927(2) 0.71064(10) 0.0225(4) Uani 1 1 d . . . . .
H23 H 0.676974 0.776272 0.731003 0.027 Uiso 1 1 calc R U . . .
C24 C 0.58808(12) 0.9232(2) 0.68496(10) 0.0225(4) Uani 1 1 d . . . . .
C25 C 0.50301(12) 0.94579(19) 0.65774(10) 0.0204(4) Uani 1 1 d . . . . .
H25 H 0.481477 1.034995 0.640790 0.024 Uiso 1 1 calc R U . . .
C26 C 0.44783(11) 0.84137(18) 0.65442(10) 0.0178(3) Uani 1 1 d . . . . .
C27 C 0.60216(11) 0.5453(2) 0.73535(12) 0.0256(4) Uani 1 1 d . . . . .
H27A H 0.586369 0.483510 0.691045 0.038 Uiso 1 1 calc R U . . .
H27B H 0.580490 0.509446 0.770716 0.038 Uiso 1 1 calc R U . . .
H27C H 0.663380 0.551951 0.762440 0.038 Uiso 1 1 calc R U . . .
C28 C 0.64610(13) 1.0351(2) 0.68392(12) 0.0318(5) Uani 1 1 d . . . . .
H28A H 0.656866 1.024227 0.638367 0.048 Uiso 1 1 calc R U . . .
H28B H 0.699134 1.029421 0.730790 0.048 Uiso 1 1 calc R U . . .
H28C H 0.620040 1.124407 0.681907 0.048 Uiso 1 1 calc R U . . .
C29 C 0.35613(12) 0.87608(19) 0.62451(13) 0.0276(4) Uani 1 1 d . . . . .
H29A H 0.337158 0.923701 0.574872 0.041 Uiso 1 1 calc R U . . .
H29B H 0.347913 0.935438 0.661730 0.041 Uiso 1 1 calc R U . . .
H29C H 0.323720 0.791673 0.617485 0.041 Uiso 1 1 calc R U . . .
C30 C 0.38244(11) 0.56993(19) 0.79822(10) 0.0196(4) Uani 1 1 d . . . . .
C31 C 0.46699(13) 0.5298(2) 0.86375(11) 0.0334(5) Uani 1 1 d . . . . .
H31A H 0.473518 0.430121 0.864480 0.050 Uiso 1 1 calc R U . . .
H31B H 0.469348 0.560323 0.913216 0.050 Uiso 1 1 calc R U . . .
H31C H 0.512261 0.573341 0.855530 0.050 Uiso 1 1 calc R U . . .
C32 C 0.37143(13) 0.72504(19) 0.79449(11) 0.0264(4) Uani 1 1 d . . . . .
H32A H 0.418593 0.768055 0.789176 0.040 Uiso 1 1 calc R U . . .
H32B H 0.369674 0.757549 0.841975 0.040 Uiso 1 1 calc R U . . .
H32C H 0.318961 0.749179 0.749908 0.040 Uiso 1 1 calc R U . . .
C33 C 0.31064(12) 0.50246(19) 0.80881(11) 0.0230(4) Uani 1 1 d . . . . .
H33A H 0.258123 0.516617 0.762261 0.034 Uiso 1 1 calc R U . . .
H33B H 0.306065 0.543274 0.853375 0.034 Uiso 1 1 calc R U . . .
H33C H 0.321555 0.404098 0.817597 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N2 1.519(2) . ?
B1 C15 1.548(3) . ?
B1 C21 1.567(3) . ?
B1 C16 2.078(3) . ?
B1 Rh3 2.274(2) . ?
N2 C16 1.441(2) . ?
N2 C30 1.487(2) . ?
N2 Rh3 2.1162(15) . ?
Rh3 C16 2.0534(17) . ?
Rh3 C15 2.1679(18) . ?
Rh3 P5 2.3157(10) . ?
Rh3 Cl4 2.3516(9) . ?
P5 C6 1.8483(19) . ?
P5 C9 1.849(2) . ?
P5 C12 1.852(2) . ?
C6 C7 1.515(3) . ?
C6 C8 1.521(3) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.521(3) . ?
C9 C11 1.532(3) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.520(3) . ?
C12 C14 1.527(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.420(2) . ?
C15 C16 1.436(2) . ?
C16 C17 1.482(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.195(2) . ?
C19 C20 1.465(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.404(3) . ?
C21 C22 1.417(2) . ?
C22 C23 1.388(3) . ?
C22 C27 1.512(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 C28 1.507(3) . ?
C25 C26 1.395(2) . ?
C25 H25 0.9500 . ?
C26 C29 1.508(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C33 1.524(3) . ?
C30 C32 1.525(3) . ?
C30 C31 1.530(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 B1 C15 87.53(13) . . ?
N2 B1 C21 133.27(15) . . ?
C15 B1 C21 136.59(15) . . ?
N2 B1 C16 43.89(9) . . ?
C15 B1 C16 43.69(9) . . ?
C21 B1 C16 166.09(14) . . ?
N2 B1 Rh3 64.24(9) . . ?
C15 B1 Rh3 65.95(9) . . ?
C21 B1 Rh3 137.66(12) . . ?
C16 B1 Rh3 56.08(7) . . ?
C16 N2 C30 130.59(14) . . ?
C16 N2 B1 89.13(12) . . ?
C30 N2 B1 136.03(14) . . ?
C16 N2 Rh3 67.46(8) . . ?
C30 N2 Rh3 131.57(11) . . ?
B1 N2 Rh3 75.47(10) . . ?
C16 Rh3 N2 40.39(6) . . ?
C16 Rh3 C15 39.66(6) . . ?
N2 Rh3 C15 59.35(6) . . ?
C16 Rh3 B1 57.11(7) . . ?
N2 Rh3 B1 40.29(6) . . ?
C15 Rh3 B1 40.69(7) . . ?
C16 Rh3 P5 124.38(5) . . ?
N2 Rh3 P5 162.05(4) . . ?
C15 Rh3 P5 102.94(5) . . ?
B1 Rh3 P5 128.41(5) . . ?
C16 Rh3 Cl4 132.37(5) . . ?
N2 Rh3 Cl4 105.20(5) . . ?
C15 Rh3 Cl4 163.56(5) . . ?
B1 Rh3 Cl4 124.21(5) . . ?
P5 Rh3 Cl4 92.71(3) . . ?
C6 P5 C9 103.38(9) . . ?
C6 P5 C12 109.73(9) . . ?
C9 P5 C12 103.45(9) . . ?
C6 P5 Rh3 114.03(6) . . ?
C9 P5 Rh3 111.39(7) . . ?
C12 P5 Rh3 113.85(6) . . ?
C7 C6 C8 110.01(19) . . ?
C7 C6 P5 113.32(15) . . ?
C8 C6 P5 117.54(14) . . ?
C7 C6 H6 104.9 . . ?
C8 C6 H6 104.9 . . ?
P5 C6 H6 104.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 111.1(2) . . ?
C10 C9 P5 111.33(14) . . ?
C11 C9 P5 110.53(15) . . ?
C10 C9 H9 107.9 . . ?
C11 C9 H9 107.9 . . ?
P5 C9 H9 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 110.95(18) . . ?
C13 C12 P5 111.67(14) . . ?
C14 C12 P5 117.29(14) . . ?
C13 C12 H12 105.3 . . ?
C14 C12 H12 105.3 . . ?
P5 C12 H12 105.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C16 129.35(16) . . ?
C18 C15 B1 140.05(15) . . ?
C16 C15 B1 88.20(13) . . ?
C18 C15 Rh3 129.60(12) . . ?
C16 C15 Rh3 65.87(9) . . ?
B1 C15 Rh3 73.36(9) . . ?
C15 C16 N2 95.03(13) . . ?
C15 C16 C17 133.56(15) . . ?
N2 C16 C17 129.00(15) . . ?
C15 C16 Rh3 74.47(10) . . ?
N2 C16 Rh3 72.15(9) . . ?
C17 C16 Rh3 127.39(12) . . ?
C15 C16 B1 48.11(10) . . ?
N2 C16 B1 46.98(9) . . ?
C17 C16 B1 165.39(14) . . ?
Rh3 C16 B1 66.80(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C15 177.78(18) . . ?
C18 C19 C20 175.35(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.11(16) . . ?
C26 C21 B1 125.37(15) . . ?
C22 C21 B1 116.50(15) . . ?
C23 C22 C21 120.03(17) . . ?
C23 C22 C27 119.37(16) . . ?
C21 C22 C27 120.60(16) . . ?
C24 C23 C22 121.78(17) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 118.14(17) . . ?
C25 C24 C28 121.16(19) . . ?
C23 C24 C28 120.66(18) . . ?
C24 C25 C26 121.88(18) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 120.03(16) . . ?
C25 C26 C29 118.10(16) . . ?
C21 C26 C29 121.87(15) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 C33 111.28(14) . . ?
N2 C30 C32 106.38(14) . . ?
C33 C30 C32 109.80(15) . . ?
N2 C30 C31 107.87(15) . . ?
C33 C30 C31 110.78(16) . . ?
C32 C30 C31 110.63(17) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
C15 B1 N2 C16 2.51(12) . . . . ?
C21 B1 N2 C16 -160.79(19) . . . . ?
Rh3 B1 N2 C16 66.91(8) . . . . ?
C15 B1 N2 C30 159.65(18) . . . . ?
C21 B1 N2 C30 -3.6(3) . . . . ?
C16 B1 N2 C30 157.1(2) . . . . ?
Rh3 B1 N2 C30 -135.94(19) . . . . ?
C15 B1 N2 Rh3 -64.41(9) . . . . ?
C21 B1 N2 Rh3 132.29(19) . . . . ?
C16 B1 N2 Rh3 -66.91(8) . . . . ?
C9 P5 C6 C7 176.50(16) . . . . ?
C12 P5 C6 C7 -73.67(18) . . . . ?
Rh3 P5 C6 C7 55.40(18) . . . . ?
C9 P5 C6 C8 -53.3(2) . . . . ?
C12 P5 C6 C8 56.5(2) . . . . ?
Rh3 P5 C6 C8 -174.43(16) . . . . ?
C6 P5 C9 C10 -63.60(18) . . . . ?
C12 P5 C9 C10 -178.03(16) . . . . ?
Rh3 P5 C9 C10 59.27(17) . . . . ?
C6 P5 C9 C11 172.41(15) . . . . ?
C12 P5 C9 C11 57.97(16) . . . . ?
Rh3 P5 C9 C11 -64.72(16) . . . . ?
C6 P5 C12 C13 64.97(17) . . . . ?
C9 P5 C12 C13 174.76(15) . . . . ?
Rh3 P5 C12 C13 -64.20(16) . . . . ?
C6 P5 C12 C14 -64.66(18) . . . . ?
C9 P5 C12 C14 45.13(18) . . . . ?
Rh3 P5 C12 C14 166.17(15) . . . . ?
N2 B1 C15 C18 -164.4(2) . . . . ?
C21 B1 C15 C18 -2.1(4) . . . . ?
C16 B1 C15 C18 -161.9(3) . . . . ?
Rh3 B1 C15 C18 132.8(2) . . . . ?
N2 B1 C15 C16 -2.52(12) . . . . ?
C21 B1 C15 C16 159.8(2) . . . . ?
Rh3 B1 C15 C16 -65.32(9) . . . . ?
N2 B1 C15 Rh3 62.81(9) . . . . ?
C21 B1 C15 Rh3 -134.9(2) . . . . ?
C16 B1 C15 Rh3 65.32(9) . . . . ?
C18 C15 C16 N2 167.71(17) . . . . ?
B1 C15 C16 N2 2.66(13) . . . . ?
Rh3 C15 C16 N2 -69.89(9) . . . . ?
C18 C15 C16 C17 4.9(3) . . . . ?
B1 C15 C16 C17 -160.19(19) . . . . ?
Rh3 C15 C16 C17 127.3(2) . . . . ?
C18 C15 C16 Rh3 -122.40(17) . . . . ?
B1 C15 C16 Rh3 72.55(9) . . . . ?
C18 C15 C16 B1 165.0(2) . . . . ?
Rh3 C15 C16 B1 -72.55(9) . . . . ?
C30 N2 C16 C15 -161.91(16) . . . . ?
B1 N2 C16 C15 -2.71(13) . . . . ?
Rh3 N2 C16 C15 71.90(10) . . . . ?
C30 N2 C16 C17 2.1(3) . . . . ?
B1 N2 C16 C17 161.33(18) . . . . ?
Rh3 N2 C16 C17 -124.06(18) . . . . ?
C30 N2 C16 Rh3 126.19(16) . . . . ?
B1 N2 C16 Rh3 -74.61(9) . . . . ?
C30 N2 C16 B1 -159.2(2) . . . . ?
Rh3 N2 C16 B1 74.61(9) . . . . ?
N2 B1 C21 C26 -80.8(2) . . . . ?
C15 B1 C21 C26 123.9(2) . . . . ?
C16 B1 C21 C26 -152.3(5) . . . . ?
Rh3 B1 C21 C26 17.7(3) . . . . ?
N2 B1 C21 C22 101.0(2) . . . . ?
C15 B1 C21 C22 -54.3(3) . . . . ?
C16 B1 C21 C22 29.4(7) . . . . ?
Rh3 B1 C21 C22 -160.57(14) . . . . ?
C26 C21 C22 C23 -0.9(2) . . . . ?
B1 C21 C22 C23 177.51(16) . . . . ?
C26 C21 C22 C27 178.89(16) . . . . ?
B1 C21 C22 C27 -2.7(2) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C27 C22 C23 C24 179.28(17) . . . . ?
C22 C23 C24 C25 1.9(3) . . . . ?
C22 C23 C24 C28 -175.63(17) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
C28 C24 C25 C26 176.47(17) . . . . ?
C24 C25 C26 C21 -0.7(3) . . . . ?
C24 C25 C26 C29 179.45(17) . . . . ?
C22 C21 C26 C25 1.7(2) . . . . ?
B1 C21 C26 C25 -176.53(16) . . . . ?
C22 C21 C26 C29 -178.51(16) . . . . ?
B1 C21 C26 C29 3.3(3) . . . . ?
C16 N2 C30 C33 -47.5(2) . . . . ?
B1 N2 C30 C33 163.30(17) . . . . ?
Rh3 N2 C30 C33 47.4(2) . . . . ?
C16 N2 C30 C32 -167.01(16) . . . . ?
B1 N2 C30 C32 43.7(2) . . . . ?
Rh3 N2 C30 C32 -72.13(18) . . . . ?
C16 N2 C30 C31 74.3(2) . . . . ?
B1 N2 C30 C31 -75.0(2) . . . . ?
Rh3 N2 C30 C31 169.14(13) . . . . ?

_refine_diff_density_max         0.837
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_test_a_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1997145'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H52 B Cl N2 P Rh'
_chemical_formula_sum            'C32 H52 B Cl N2 P Rh'
_chemical_formula_weight         644.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.3899(14)
_cell_length_b                   20.844(4)
_cell_length_c                   19.120(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.632(11)
_cell_angle_gamma                90
_cell_volume                     3336.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      27.10
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    0.662
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7106
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 2.00 -1.00 0.1380
1.00 -2.00 1.00 0.0790
2.00 -2.00 1.00 0.0940
-1.00 2.00 -1.00 0.0760
-2.00 2.00 -1.00 0.0690
-1.00 -2.00 1.00 0.0240
1.00 2.00 -1.00 0.1410
-2.00 -1.00 1.00 0.0270
2.00 1.00 -1.00 0.1260
-1.00 1.00 0.00 0.0680
2.00 1.00 -2.00 0.1330
-1.00 0.00 1.00 0.0440
1.00 0.00 -1.00 0.1250
-1.00 1.00 1.00 0.0680
-1.00 2.00 1.00 0.0860
1.00 -2.00 -1.00 0.0930
1.00 1.00 -2.00 0.1490
1.00 0.00 -2.00 0.1300
-1.00 -1.00 2.00 0.0430
-1.00 0.00 2.00 0.0500
0.00 1.00 0.00 0.1270
0.00 -1.00 0.00 0.0380
0.00 2.00 1.00 0.1120
0.00 1.00 1.00 0.0990
0.00 -1.00 -1.00 0.0800
0.00 1.00 2.00 0.0920
0.00 -1.00 -2.00 0.0950
0.00 0.00 1.00 0.0690
0.00 0.00 -1.00 0.1060
0.00 -1.00 2.00 0.0490
0.00 1.00 -2.00 0.1320
1.00 2.00 2.00 0.1180
-1.00 -2.00 -2.00 0.0580

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            53845
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.348
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6821
_reflns_number_gt                6176
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
The most disagreeable reflection was omitted.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+1.4727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6821
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0609
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.005
_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 0.31252(2) 0.54369(2) 0.76277(2) 0.02634(5) Uani 1 1 d . . . . .
Cl1 Cl 0.45372(6) 0.61041(2) 0.84555(3) 0.04315(12) Uani 1 1 d . . . . .
P1 P 0.20772(5) 0.48270(2) 0.84791(2) 0.02779(10) Uani 1 1 d . . . . .
C1 C 0.1874(2) 0.50632(9) 0.67055(9) 0.0327(4) Uani 1 1 d . . . . .
H1 H 0.096521 0.475525 0.663004 0.039 Uiso 1 1 calc R U . . .
N1 N 0.38661(17) 0.56788(7) 0.66083(8) 0.0305(3) Uani 1 1 d . . . . .
B1 B 0.2078(2) 0.57781(10) 0.65233(11) 0.0334(4) Uani 1 1 d . . . . .
C2 C 0.3572(2) 0.49891(9) 0.67190(9) 0.0317(4) Uani 1 1 d . . . . .
N2 N 0.7413(3) 0.27841(10) 0.63595(12) 0.0698(6) Uani 1 1 d . . . . .
C3 C 0.1042(2) 0.63510(9) 0.62080(11) 0.0374(4) Uani 1 1 d . . . . .
C6 C -0.0878(3) 0.73253(11) 0.55566(14) 0.0538(6) Uani 1 1 d . . . . .
C5 C -0.0446(2) 0.73463(10) 0.62645(13) 0.0500(5) Uani 1 1 d . . . . .
H5 H -0.080590 0.769433 0.653396 0.060 Uiso 1 1 calc R U . . .
C4 C 0.0504(2) 0.68718(10) 0.65986(12) 0.0421(5) Uani 1 1 d . . . . .
C8 C 0.0607(2) 0.63269(10) 0.54842(12) 0.0447(5) Uani 1 1 d . . . . .
C7 C -0.0344(3) 0.68156(11) 0.51751(13) 0.0539(6) Uani 1 1 d . . . . .
H7 H -0.062913 0.679541 0.468680 0.065 Uiso 1 1 calc R U . . .
C9 C 0.0898(3) 0.69284(11) 0.73731(13) 0.0560(6) Uani 1 1 d . . . . .
H9A H 0.089622 0.738170 0.750902 0.084 Uiso 1 1 calc R U . . .
H9B H 0.195724 0.674467 0.748941 0.084 Uiso 1 1 calc R U . . .
H9C H 0.009907 0.669570 0.762629 0.084 Uiso 1 1 calc R U . . .
C10 C -0.1909(3) 0.78416(13) 0.52021(18) 0.0766(9) Uani 1 1 d . . . . .
H10A H -0.153682 0.792864 0.473579 0.115 Uiso 1 1 calc R U . . .
H10B H -0.183514 0.823434 0.548408 0.115 Uiso 1 1 calc R U . . .
H10C H -0.302109 0.769610 0.515692 0.115 Uiso 1 1 calc R U . . .
C11 C 0.1157(3) 0.57924(12) 0.50236(13) 0.0625(7) Uani 1 1 d . . . . .
H11A H 0.027359 0.566122 0.469469 0.094 Uiso 1 1 calc R U . . .
H11B H 0.150338 0.542574 0.531592 0.094 Uiso 1 1 calc R U . . .
H11C H 0.205061 0.594347 0.476141 0.094 Uiso 1 1 calc R U . . .
C12 C 0.5296(2) 0.60285(10) 0.63805(10) 0.0392(4) Uani 1 1 d . . . . .
C13 C 0.5653(4) 0.57910(18) 0.56565(14) 0.0854(10) Uani 1 1 d . . . . .
H13A H 0.660465 0.600920 0.550305 0.128 Uiso 1 1 calc R U . . .
H13B H 0.474107 0.588331 0.532594 0.128 Uiso 1 1 calc R U . . .
H13C H 0.584300 0.532721 0.567310 0.128 Uiso 1 1 calc R U . . .
C14 C 0.6752(3) 0.59224(13) 0.68793(14) 0.0589(6) Uani 1 1 d . . . . .
H14A H 0.762063 0.620331 0.674746 0.088 Uiso 1 1 calc R U . . .
H14B H 0.709305 0.547372 0.685357 0.088 Uiso 1 1 calc R U . . .
H14C H 0.648353 0.602156 0.735877 0.088 Uiso 1 1 calc R U . . .
C15 C 0.4878(3) 0.67349(12) 0.63753(19) 0.0780(9) Uani 1 1 d . . . . .
H15A H 0.580712 0.698591 0.625187 0.117 Uiso 1 1 calc R U . . .
H15B H 0.456939 0.686294 0.684100 0.117 Uiso 1 1 calc R U . . .
H15C H 0.398650 0.681332 0.602952 0.117 Uiso 1 1 calc R U . . .
C16 C 0.4608(2) 0.44328(9) 0.66245(10) 0.0342(4) Uani 1 1 d . . . . .
C17 C 0.6015(2) 0.43268(10) 0.70296(11) 0.0425(5) Uani 1 1 d . . . . .
H17 H 0.635804 0.463674 0.737097 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6929(3) 0.37854(10) 0.69512(12) 0.0490(5) Uani 1 1 d . . . . .
H18 H 0.788185 0.372851 0.724055 0.059 Uiso 1 1 calc R U . . .
C19 C 0.6474(3) 0.33156(10) 0.64492(12) 0.0474(5) Uani 1 1 d . . . . .
C20 C 0.5031(3) 0.34150(10) 0.60558(12) 0.0498(5) Uani 1 1 d . . . . .
H20 H 0.466567 0.310219 0.572161 0.060 Uiso 1 1 calc R U . . .
C21 C 0.4127(3) 0.39608(10) 0.61448(11) 0.0426(5) Uani 1 1 d . . . . .
H21 H 0.315146 0.401375 0.587036 0.051 Uiso 1 1 calc R U . . .
C22 C 0.8902(4) 0.27122(16) 0.6771(2) 0.1024(13) Uani 1 1 d . . . . .
H22A H 0.946560 0.233236 0.661256 0.154 Uiso 1 1 calc R U . . .
H22B H 0.868871 0.266168 0.726619 0.154 Uiso 1 1 calc R U . . .
H22C H 0.956461 0.309368 0.671466 0.154 Uiso 1 1 calc R U . . .
C23 C 0.6970(4) 0.23145(13) 0.58355(18) 0.0875(10) Uani 1 1 d . . . . .
H23A H 0.776131 0.196803 0.585407 0.131 Uiso 1 1 calc R U . . .
H23B H 0.692887 0.251582 0.537153 0.131 Uiso 1 1 calc R U . . .
H23C H 0.591793 0.213856 0.592259 0.131 Uiso 1 1 calc R U . . .
C24 C 0.3601(2) 0.46486(9) 0.91999(10) 0.0346(4) Uani 1 1 d . . . . .
H24 H 0.382921 0.507043 0.943448 0.041 Uiso 1 1 calc R U . . .
C25 C 0.5197(2) 0.44345(11) 0.89316(12) 0.0468(5) Uani 1 1 d . . . . .
H25A H 0.599557 0.439925 0.932661 0.070 Uiso 1 1 calc R U . . .
H25B H 0.555367 0.475064 0.859574 0.070 Uiso 1 1 calc R U . . .
H25C H 0.506436 0.401645 0.870063 0.070 Uiso 1 1 calc R U . . .
C26 C 0.3078(3) 0.42065(12) 0.97803(11) 0.0547(6) Uani 1 1 d . . . . .
H26A H 0.389049 0.420964 1.017199 0.082 Uiso 1 1 calc R U . . .
H26B H 0.294984 0.376885 0.959814 0.082 Uiso 1 1 calc R U . . .
H26C H 0.205951 0.435751 0.994318 0.082 Uiso 1 1 calc R U . . .
C27 C 0.1122(2) 0.40640(9) 0.81646(10) 0.0382(4) Uani 1 1 d . . . . .
H27 H 0.045574 0.418152 0.773149 0.046 Uiso 1 1 calc R U . . .
C28 C 0.2348(3) 0.35837(10) 0.79255(13) 0.0547(6) Uani 1 1 d . . . . .
H28A H 0.179947 0.324184 0.765324 0.082 Uiso 1 1 calc R U . . .
H28B H 0.293496 0.339769 0.833629 0.082 Uiso 1 1 calc R U . . .
H28C H 0.309754 0.380306 0.763356 0.082 Uiso 1 1 calc R U . . .
C29 C -0.0034(3) 0.37354(11) 0.86479(12) 0.0520(6) Uani 1 1 d . . . . .
H29A H -0.053534 0.336582 0.840555 0.078 Uiso 1 1 calc R U . . .
H29B H -0.086063 0.404119 0.876828 0.078 Uiso 1 1 calc R U . . .
H29C H 0.055907 0.359037 0.907702 0.078 Uiso 1 1 calc R U . . .
C30 C 0.0451(2) 0.52306(9) 0.89226(10) 0.0345(4) Uani 1 1 d . . . . .
H30 H 0.004506 0.492595 0.927428 0.041 Uiso 1 1 calc R U . . .
C31 C -0.0925(2) 0.53855(11) 0.83848(13) 0.0495(5) Uani 1 1 d . . . . .
H31A H -0.179293 0.559170 0.862113 0.074 Uiso 1 1 calc R U . . .
H31B H -0.131778 0.498804 0.816084 0.074 Uiso 1 1 calc R U . . .
H31C H -0.054590 0.567606 0.802820 0.074 Uiso 1 1 calc R U . . .
C32 C 0.1027(3) 0.58398(10) 0.93103(12) 0.0474(5) Uani 1 1 d . . . . .
H32A H 0.012704 0.604237 0.952714 0.071 Uiso 1 1 calc R U . . .
H32B H 0.146819 0.613886 0.897744 0.071 Uiso 1 1 calc R U . . .
H32C H 0.185546 0.572750 0.967428 0.071 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C2 2.0280(18) . ?
Rh1 C1 2.1408(18) . ?
Rh1 N1 2.1432(15) . ?
Rh1 P1 2.2849(5) . ?
Rh1 B1 2.345(2) . ?
Rh1 Cl1 2.3675(5) . ?
P1 C30 1.8535(19) . ?
P1 C24 1.8571(19) . ?
P1 C27 1.8630(19) . ?
C1 C2 1.431(3) . ?
C1 B1 1.542(3) . ?
C1 H1 1.0000 . ?
N1 C2 1.476(2) . ?
N1 C12 1.492(2) . ?
N1 B1 1.513(3) . ?
B1 C3 1.574(3) . ?
B1 C2 2.087(3) . ?
C2 C16 1.467(3) . ?
N2 C19 1.376(3) . ?
N2 C23 1.433(3) . ?
N2 C22 1.442(4) . ?
C3 C4 1.408(3) . ?
C3 C8 1.410(3) . ?
C6 C7 1.380(4) . ?
C6 C5 1.380(3) . ?
C6 C10 1.513(3) . ?
C5 C4 1.399(3) . ?
C5 H5 0.9500 . ?
C4 C9 1.501(3) . ?
C8 C7 1.401(3) . ?
C8 C11 1.510(3) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C15 1.514(3) . ?
C12 C13 1.518(3) . ?
C12 C14 1.518(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.388(3) . ?
C16 C17 1.388(3) . ?
C17 C18 1.378(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(3) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
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 C26 1.528(3) . ?
C24 C25 1.531(3) . ?
C24 H24 1.0000 . ?
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 C28 1.526(3) . ?
C27 C29 1.542(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.531(3) . ?
C30 C32 1.533(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C2 Rh1 C1 40.05(7) . . ?
C2 Rh1 N1 41.34(6) . . ?
C1 Rh1 N1 59.47(6) . . ?
C2 Rh1 P1 117.04(5) . . ?
C1 Rh1 P1 101.16(5) . . ?
N1 Rh1 P1 157.78(4) . . ?
C2 Rh1 B1 56.45(7) . . ?
C1 Rh1 B1 39.89(7) . . ?
N1 Rh1 B1 39.07(6) . . ?
P1 Rh1 B1 132.14(5) . . ?
C2 Rh1 Cl1 137.00(5) . . ?
C1 Rh1 Cl1 164.33(5) . . ?
N1 Rh1 Cl1 107.95(4) . . ?
P1 Rh1 Cl1 92.83(2) . . ?
B1 Rh1 Cl1 124.53(5) . . ?
C30 P1 C24 104.10(9) . . ?
C30 P1 C27 102.78(9) . . ?
C24 P1 C27 109.29(9) . . ?
C30 P1 Rh1 113.65(6) . . ?
C24 P1 Rh1 111.24(6) . . ?
C27 P1 Rh1 114.95(6) . . ?
C2 C1 B1 89.07(14) . . ?
C2 C1 Rh1 65.73(10) . . ?
B1 C1 Rh1 77.22(10) . . ?
C2 C1 H1 133.0 . . ?
B1 C1 H1 133.0 . . ?
Rh1 C1 H1 133.0 . . ?
C2 N1 C12 131.49(15) . . ?
C2 N1 B1 88.56(13) . . ?
C12 N1 B1 135.40(15) . . ?
C2 N1 Rh1 65.14(8) . . ?
C12 N1 Rh1 131.70(12) . . ?
B1 N1 Rh1 77.70(10) . . ?
N1 B1 C1 88.11(14) . . ?
N1 B1 C3 131.65(16) . . ?
C1 B1 C3 138.84(17) . . ?
N1 B1 C2 45.00(9) . . ?
C1 B1 C2 43.30(10) . . ?
C3 B1 C2 167.69(16) . . ?
N1 B1 Rh1 63.23(9) . . ?
C1 B1 Rh1 62.89(9) . . ?
C3 B1 Rh1 137.82(15) . . ?
C2 B1 Rh1 54.07(7) . . ?
C1 C2 C16 132.83(16) . . ?
C1 C2 N1 93.88(14) . . ?
C16 C2 N1 130.25(16) . . ?
C1 C2 Rh1 74.22(10) . . ?
C16 C2 Rh1 127.75(13) . . ?
N1 C2 Rh1 73.52(9) . . ?
C1 C2 B1 47.63(11) . . ?
C16 C2 B1 162.64(15) . . ?
N1 C2 B1 46.44(9) . . ?
Rh1 C2 B1 69.48(8) . . ?
C19 N2 C23 120.8(2) . . ?
C19 N2 C22 119.9(2) . . ?
C23 N2 C22 119.2(2) . . ?
C4 C3 C8 118.44(18) . . ?
C4 C3 B1 124.72(18) . . ?
C8 C3 B1 116.83(18) . . ?
C7 C6 C5 118.0(2) . . ?
C7 C6 C10 120.4(2) . . ?
C5 C6 C10 121.6(2) . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 C9 118.6(2) . . ?
C3 C4 C9 121.70(18) . . ?
C7 C8 C3 119.6(2) . . ?
C7 C8 C11 118.5(2) . . ?
C3 C8 C11 121.93(19) . . ?
C6 C7 C8 122.2(2) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C15 106.67(17) . . ?
N1 C12 C13 108.40(17) . . ?
C15 C12 C13 111.7(2) . . ?
N1 C12 C14 112.06(16) . . ?
C15 C12 C14 108.8(2) . . ?
C13 C12 C14 109.2(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 117.23(18) . . ?
C21 C16 C2 119.46(17) . . ?
C17 C16 C2 123.15(17) . . ?
C18 C17 C16 121.97(19) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 121.0(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
N2 C19 C20 122.3(2) . . ?
N2 C19 C18 120.8(2) . . ?
C20 C19 C18 116.87(19) . . ?
C21 C20 C19 121.19(19) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C16 121.7(2) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 111.41(17) . . ?
C26 C24 P1 116.36(14) . . ?
C25 C24 P1 112.67(14) . . ?
C26 C24 H24 105.1 . . ?
C25 C24 H24 105.1 . . ?
P1 C24 H24 105.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 110.46(17) . . ?
C28 C27 P1 111.87(14) . . ?
C29 C27 P1 117.37(15) . . ?
C28 C27 H27 105.4 . . ?
C29 C27 H27 105.4 . . ?
P1 C27 H27 105.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C32 110.57(17) . . ?
C31 C30 P1 109.52(14) . . ?
C32 C30 P1 112.22(13) . . ?
C31 C30 H30 108.1 . . ?
C32 C30 H30 108.1 . . ?
P1 C30 H30 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C2 N1 B1 C1 4.47(13) . . . . ?
C12 N1 B1 C1 161.1(2) . . . . ?
Rh1 N1 B1 C1 -60.39(10) . . . . ?
C2 N1 B1 C3 -163.7(2) . . . . ?
C12 N1 B1 C3 -7.0(4) . . . . ?
Rh1 N1 B1 C3 131.5(2) . . . . ?
C12 N1 B1 C2 156.7(2) . . . . ?
Rh1 N1 B1 C2 -64.86(8) . . . . ?
C2 N1 B1 Rh1 64.86(8) . . . . ?
C12 N1 B1 Rh1 -138.5(2) . . . . ?
C2 C1 B1 N1 -4.61(13) . . . . ?
Rh1 C1 B1 N1 60.69(10) . . . . ?
C2 C1 B1 C3 161.9(3) . . . . ?
Rh1 C1 B1 C3 -132.8(3) . . . . ?
Rh1 C1 B1 C2 65.30(9) . . . . ?
C2 C1 B1 Rh1 -65.30(9) . . . . ?
B1 C1 C2 C16 -156.3(2) . . . . ?
Rh1 C1 C2 C16 127.3(2) . . . . ?
B1 C1 C2 N1 4.73(14) . . . . ?
Rh1 C1 C2 N1 -71.66(9) . . . . ?
B1 C1 C2 Rh1 76.39(11) . . . . ?
Rh1 C1 C2 B1 -76.39(11) . . . . ?
C12 N1 C2 C1 -163.03(18) . . . . ?
B1 N1 C2 C1 -4.82(14) . . . . ?
Rh1 N1 C2 C1 72.29(10) . . . . ?
C12 N1 C2 C16 -1.2(3) . . . . ?
B1 N1 C2 C16 157.02(19) . . . . ?
Rh1 N1 C2 C16 -125.88(19) . . . . ?
C12 N1 C2 Rh1 124.68(18) . . . . ?
B1 N1 C2 Rh1 -77.11(10) . . . . ?
C12 N1 C2 B1 -158.2(2) . . . . ?
Rh1 N1 C2 B1 77.11(10) . . . . ?
N1 B1 C3 C4 -91.8(3) . . . . ?
C1 B1 C3 C4 106.4(3) . . . . ?
C2 B1 C3 C4 -160.5(6) . . . . ?
Rh1 B1 C3 C4 3.0(3) . . . . ?
N1 B1 C3 C8 89.5(3) . . . . ?
C1 B1 C3 C8 -72.4(3) . . . . ?
C2 B1 C3 C8 20.8(8) . . . . ?
Rh1 B1 C3 C8 -175.72(16) . . . . ?
C7 C6 C5 C4 0.0(3) . . . . ?
C10 C6 C5 C4 179.9(2) . . . . ?
C6 C5 C4 C3 -0.3(3) . . . . ?
C6 C5 C4 C9 -179.2(2) . . . . ?
C8 C3 C4 C5 0.3(3) . . . . ?
B1 C3 C4 C5 -178.38(18) . . . . ?
C8 C3 C4 C9 179.24(19) . . . . ?
B1 C3 C4 C9 0.5(3) . . . . ?
C4 C3 C8 C7 -0.2(3) . . . . ?
B1 C3 C8 C7 178.65(18) . . . . ?
C4 C3 C8 C11 178.8(2) . . . . ?
B1 C3 C8 C11 -2.4(3) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C10 C6 C7 C8 -179.7(2) . . . . ?
C3 C8 C7 C6 -0.1(3) . . . . ?
C11 C8 C7 C6 -179.1(2) . . . . ?
C2 N1 C12 C15 -179.2(2) . . . . ?
B1 N1 C12 C15 32.7(3) . . . . ?
Rh1 N1 C12 C15 -87.1(2) . . . . ?
C2 N1 C12 C13 60.4(3) . . . . ?
B1 N1 C12 C13 -87.7(3) . . . . ?
Rh1 N1 C12 C13 152.46(19) . . . . ?
C2 N1 C12 C14 -60.2(3) . . . . ?
B1 N1 C12 C14 151.7(2) . . . . ?
Rh1 N1 C12 C14 31.9(3) . . . . ?
C1 C2 C16 C21 35.9(3) . . . . ?
N1 C2 C16 C21 -119.0(2) . . . . ?
Rh1 C2 C16 C21 140.31(16) . . . . ?
B1 C2 C16 C21 -47.5(6) . . . . ?
C1 C2 C16 C17 -139.3(2) . . . . ?
N1 C2 C16 C17 65.8(3) . . . . ?
Rh1 C2 C16 C17 -34.9(3) . . . . ?
B1 C2 C16 C17 137.2(4) . . . . ?
C21 C16 C17 C18 1.7(3) . . . . ?
C2 C16 C17 C18 177.0(2) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C23 N2 C19 C20 2.1(4) . . . . ?
C22 N2 C19 C20 178.9(3) . . . . ?
C23 N2 C19 C18 -178.3(3) . . . . ?
C22 N2 C19 C18 -1.5(4) . . . . ?
C17 C18 C19 N2 178.2(2) . . . . ?
C17 C18 C19 C20 -2.2(4) . . . . ?
N2 C19 C20 C21 -178.5(2) . . . . ?
C18 C19 C20 C21 1.9(3) . . . . ?
C19 C20 C21 C16 0.1(3) . . . . ?
C17 C16 C21 C20 -1.9(3) . . . . ?
C2 C16 C21 C20 -177.46(19) . . . . ?
C30 P1 C24 C26 61.09(18) . . . . ?
C27 P1 C24 C26 -48.15(19) . . . . ?
Rh1 P1 C24 C26 -176.14(15) . . . . ?
C30 P1 C24 C25 -168.49(14) . . . . ?
C27 P1 C24 C25 82.28(16) . . . . ?
Rh1 P1 C24 C25 -45.71(15) . . . . ?
C30 P1 C27 C28 -167.08(15) . . . . ?
C24 P1 C27 C28 -56.96(17) . . . . ?
Rh1 P1 C27 C28 68.92(16) . . . . ?
C30 P1 C27 C29 -37.88(18) . . . . ?
C24 P1 C27 C29 72.23(18) . . . . ?
Rh1 P1 C27 C29 -161.88(14) . . . . ?
C24 P1 C30 C31 -178.10(14) . . . . ?
C27 P1 C30 C31 -64.13(15) . . . . ?
Rh1 P1 C30 C31 60.73(15) . . . . ?
C24 P1 C30 C32 58.70(16) . . . . ?
C27 P1 C30 C32 172.67(14) . . . . ?
Rh1 P1 C30 C32 -62.47(15) . . . . ?

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_test_a_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 1997148'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H69 B2 Cl N2 P Rh'
_chemical_formula_sum            'C43 H69 B2 Cl N2 P Rh'
_chemical_formula_weight         804.95

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.269(3)
_cell_length_b                   12.103(3)
_cell_length_c                   20.168(7)
_cell_angle_alpha                106.938(10)
_cell_angle_beta                 91.473(14)
_cell_angle_gamma                96.900(13)
_cell_volume                     2144.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    9250
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.10
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.256
_exptl_absorpt_coefficient_mu    0.529
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6533
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -2.00 -2.00 0.1230
-1.00 -2.00 1.00 0.1260
2.00 -1.00 -2.00 0.1140
1.00 0.00 -1.00 0.1060
1.00 1.00 -1.00 0.1710
-1.00 -1.00 1.00 0.1380
0.00 -1.00 0.00 0.0930
2.00 -1.00 -1.00 0.1240
1.00 -2.00 1.00 0.1470
-1.00 2.00 -1.00 0.1450
2.00 -2.00 1.00 0.1540
0.00 -1.00 1.00 0.1330
0.00 1.00 -1.00 0.1520
0.00 -1.00 2.00 0.1380
0.00 1.00 -2.00 0.1360
1.00 2.00 1.00 0.1670
0.00 1.00 1.00 0.1620
-1.00 1.00 1.00 0.0880
-1.00 1.00 -2.00 0.1130
1.00 -1.00 2.00 0.1630
2.00 1.00 2.00 0.1450
-2.00 -2.00 -1.00 0.1300
0.00 0.00 1.00 0.1270
0.00 0.00 -1.00 0.0810

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            56452
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8743
_reflns_number_gt                8342
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+1.2169P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8743
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0561
_refine_ls_wR_factor_gt          0.0549
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.003
_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
N1 N 0.57844(13) 0.58284(10) 0.33927(6) 0.0170(2) Uani 1 1 d . . . . .
B1 B 0.74347(18) 0.59507(14) 0.35267(8) 0.0175(3) Uani 1 1 d . . . . .
Cl1 Cl 0.56140(4) 0.67717(3) 0.18910(2) 0.02436(8) Uani 1 1 d . . . . .
Rh1 Rh 0.66002(2) 0.54637(2) 0.23974(2) 0.01496(4) Uani 1 1 d . . . . .
C1 C 0.57992(16) 0.45770(12) 0.30622(7) 0.0175(3) Uani 1 1 d . . . . .
P1 P 0.76686(4) 0.45625(3) 0.13888(2) 0.01933(8) Uani 1 1 d . . . . .
B2 B 0.24470(18) 0.16530(14) 0.22483(9) 0.0191(3) Uani 1 1 d . . . . .
C2 C 0.73516(16) 0.46376(12) 0.31497(7) 0.0177(3) Uani 1 1 d . . . . .
N2 N 0.35315(13) 0.16528(10) 0.27819(6) 0.0175(2) Uani 1 1 d . . . . .
C8 C 1.04398(16) 0.86263(13) 0.42432(8) 0.0217(3) Uani 1 1 d . . . . .
H8 H 1.089251 0.926631 0.410735 0.026 Uiso 1 1 calc R U . . .
C7 C 1.09282(16) 0.84702(13) 0.48613(8) 0.0220(3) Uani 1 1 d . . . . .
C6 C 1.02258(17) 0.75405(14) 0.50555(8) 0.0228(3) Uani 1 1 d . . . . .
H6 H 1.052904 0.742686 0.548168 0.027 Uiso 1 1 calc R U . . .
C5 C 0.90898(17) 0.67727(13) 0.46406(8) 0.0213(3) Uani 1 1 d . . . . .
C4 C 0.86122(16) 0.69190(12) 0.40029(7) 0.0180(3) Uani 1 1 d . . . . .
C3 C 0.82725(17) 0.36842(13) 0.30802(8) 0.0214(3) Uani 1 1 d . . . . .
H3A H 0.781435 0.298054 0.272525 0.032 Uiso 1 1 calc R U . . .
H3B H 0.836906 0.351971 0.352603 0.032 Uiso 1 1 calc R U . . .
H3C H 0.923872 0.392649 0.294382 0.032 Uiso 1 1 calc R U . . .
C9 C 0.93035(16) 0.78730(13) 0.38135(7) 0.0194(3) Uani 1 1 d . . . . .
C10 C 0.83666(19) 0.57899(15) 0.48918(9) 0.0296(4) Uani 1 1 d . . . . .
H10A H 0.730923 0.579085 0.487295 0.044 Uiso 1 1 calc R U . . .
H10B H 0.872430 0.589971 0.537115 0.044 Uiso 1 1 calc R U . . .
H10C H 0.859858 0.504364 0.459360 0.044 Uiso 1 1 calc R U . . .
C13 C 0.46010(17) 0.64829(13) 0.37229(8) 0.0214(3) Uani 1 1 d . . . . .
C12 C 0.88378(18) 0.81249(14) 0.31564(8) 0.0250(3) Uani 1 1 d . . . . .
H12A H 0.831250 0.741467 0.283138 0.038 Uiso 1 1 calc R U . . .
H12B H 0.969943 0.838959 0.294384 0.038 Uiso 1 1 calc R U . . .
H12C H 0.819878 0.873428 0.326686 0.038 Uiso 1 1 calc R U . . .
C11 C 1.21795(18) 0.92849(15) 0.53092(9) 0.0284(3) Uani 1 1 d . . . . .
H11A H 1.207882 0.930548 0.579505 0.043 Uiso 1 1 calc R U . . .
H11B H 1.216924 1.006999 0.526632 0.043 Uiso 1 1 calc R U . . .
H11C H 1.310162 0.900734 0.515664 0.043 Uiso 1 1 calc R U . . .
C16 C 0.32517(18) 0.62870(16) 0.32362(9) 0.0315(4) Uani 1 1 d . . . . .
H16A H 0.256046 0.681024 0.345940 0.047 Uiso 1 1 calc R U . . .
H16B H 0.279589 0.547645 0.313118 0.047 Uiso 1 1 calc R U . . .
H16C H 0.352936 0.644806 0.280459 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5226(2) 0.77676(15) 0.39387(12) 0.0411(5) Uani 1 1 d . . . . .
H15A H 0.448475 0.823822 0.416305 0.062 Uiso 1 1 calc R U . . .
H15B H 0.551856 0.799086 0.352715 0.062 Uiso 1 1 calc R U . . .
H15C H 0.607536 0.790070 0.426495 0.062 Uiso 1 1 calc R U . . .
C23 C 0.81652(19) 0.31021(13) 0.13373(8) 0.0254(3) Uani 1 1 d . . . . .
H23 H 0.872311 0.320619 0.178716 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4977(2) 0.39191(17) 0.06023(11) 0.0435(5) Uani 1 1 d . . . . .
H22A H 0.440816 0.395430 0.019424 0.065 Uiso 1 1 calc R U . . .
H22B H 0.455007 0.434608 0.102516 0.065 Uiso 1 1 calc R U . . .
H22C H 0.496540 0.310388 0.059289 0.065 Uiso 1 1 calc R U . . .
C21 C 0.7179(3) 0.3922(2) -0.01022(9) 0.0535(6) Uani 1 1 d . . . . .
H21A H 0.660211 0.405537 -0.047869 0.080 Uiso 1 1 calc R U . . .
H21B H 0.715464 0.308188 -0.017866 0.080 Uiso 1 1 calc R U . . .
H21C H 0.818860 0.427911 -0.009404 0.080 Uiso 1 1 calc R U . . .
C26 C 0.44813(15) 0.26819(13) 0.30973(8) 0.0185(3) Uani 1 1 d . . . . .
C25 C 0.6832(2) 0.22094(14) 0.13218(10) 0.0327(4) Uani 1 1 d . . . . .
H25A H 0.714329 0.154661 0.144712 0.049 Uiso 1 1 calc R U . . .
H25B H 0.635023 0.193630 0.085390 0.049 Uiso 1 1 calc R U . . .
H25C H 0.615100 0.257482 0.165452 0.049 Uiso 1 1 calc R U . . .
C24 C 0.9175(2) 0.25782(15) 0.07724(9) 0.0326(4) Uani 1 1 d . . . . .
H24A H 0.945489 0.185998 0.083821 0.049 Uiso 1 1 calc R U . . .
H24B H 1.004884 0.313819 0.080374 0.049 Uiso 1 1 calc R U . . .
H24C H 0.866524 0.240175 0.031437 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4200(2) 0.60835(19) 0.43523(10) 0.0394(4) Uani 1 1 d . . . . .
H14A H 0.343947 0.651697 0.458902 0.059 Uiso 1 1 calc R U . . .
H14B H 0.506250 0.622840 0.467235 0.059 Uiso 1 1 calc R U . . .
H14C H 0.384010 0.524817 0.420033 0.059 Uiso 1 1 calc R U . . .
C20 C 0.6542(2) 0.44678(14) 0.05939(8) 0.0291(4) Uani 1 1 d . . . . .
H20 H 0.647517 0.529349 0.060952 0.035 Uiso 1 1 calc R U . . .
C19 C 1.05188(19) 0.55127(16) 0.18915(10) 0.0334(4) Uani 1 1 d . . . . .
H19A H 1.144199 0.594272 0.182519 0.050 Uiso 1 1 calc R U . . .
H19B H 1.068383 0.474059 0.191628 0.050 Uiso 1 1 calc R U . . .
H19C H 1.012746 0.594170 0.232422 0.050 Uiso 1 1 calc R U . . .
C17 C 0.94272(18) 0.53767(14) 0.12785(9) 0.0260(3) Uani 1 1 d . . . . .
H17 H 0.983359 0.490280 0.084913 0.031 Uiso 1 1 calc R U . . .
C18 C 0.9258(2) 0.65634(15) 0.11816(9) 0.0310(4) Uani 1 1 d . . . . .
H18A H 1.022282 0.699503 0.118165 0.047 Uiso 1 1 calc R U . . .
H18B H 0.872914 0.700573 0.156272 0.047 Uiso 1 1 calc R U . . .
H18C H 0.871392 0.644935 0.073851 0.047 Uiso 1 1 calc R U . . .
C30 C 0.38498(16) 0.05441(13) 0.29502(8) 0.0216(3) Uani 1 1 d . . . . .
C31 C 0.28898(17) -0.05515(13) 0.24941(9) 0.0266(3) Uani 1 1 d . . . . .
H31A H 0.321478 -0.124509 0.257518 0.040 Uiso 1 1 calc R U . . .
H31B H 0.296795 -0.059338 0.200393 0.040 Uiso 1 1 calc R U . . .
H31C H 0.187412 -0.051492 0.261218 0.040 Uiso 1 1 calc R U . . .
C32 C 0.54085(17) 0.03491(14) 0.27501(9) 0.0273(3) Uani 1 1 d . . . . .
H32A H 0.565177 -0.034984 0.285582 0.041 Uiso 1 1 calc R U . . .
H32B H 0.609193 0.102601 0.301465 0.041 Uiso 1 1 calc R U . . .
H32C H 0.547569 0.024686 0.225210 0.041 Uiso 1 1 calc R U . . .
C33 C 0.36010(18) 0.05880(15) 0.37097(9) 0.0278(3) Uani 1 1 d . . . . .
H33A H 0.338319 -0.020727 0.374102 0.042 Uiso 1 1 calc R U . . .
H33B H 0.278112 0.101789 0.386729 0.042 Uiso 1 1 calc R U . . .
H33C H 0.448059 0.098118 0.400380 0.042 Uiso 1 1 calc R U . . .
C34 C 0.52588(18) 0.28808(14) 0.37981(8) 0.0250(3) Uani 1 1 d . . . . .
H34A H 0.582789 0.365761 0.394407 0.038 Uiso 1 1 calc R U . . .
H34B H 0.591121 0.228975 0.376549 0.038 Uiso 1 1 calc R U . . .
H34C H 0.454153 0.282413 0.413934 0.038 Uiso 1 1 calc R U . . .
C35 C 0.11301(15) 0.06917(12) 0.18791(8) 0.0175(3) Uani 1 1 d . . . . .
C36 C -0.01380(16) 0.05473(12) 0.22308(8) 0.0183(3) Uani 1 1 d . . . . .
C37 C -0.13783(16) -0.01587(13) 0.18717(8) 0.0201(3) Uani 1 1 d . . . . .
H37 H -0.221166 -0.027407 0.212038 0.024 Uiso 1 1 calc R U . . .
C38 C -0.14336(16) -0.06996(13) 0.11607(8) 0.0205(3) Uani 1 1 d . . . . .
C39 C -0.01786(17) -0.05569(13) 0.08152(8) 0.0212(3) Uani 1 1 d . . . . .
H39 H -0.018899 -0.092700 0.032967 0.025 Uiso 1 1 calc R U . . .
C40 C 0.10953(16) 0.01164(13) 0.11638(8) 0.0205(3) Uani 1 1 d . . . . .
C41 C -0.01617(16) 0.11437(14) 0.29999(8) 0.0223(3) Uani 1 1 d . . . . .
H41A H -0.117281 0.115689 0.312912 0.034 Uiso 1 1 calc R U . . .
H41B H 0.033245 0.194407 0.310978 0.034 Uiso 1 1 calc R U . . .
H41C H 0.033987 0.071701 0.325976 0.034 Uiso 1 1 calc R U . . .
C42 C -0.28241(18) -0.13959(15) 0.07759(9) 0.0289(4) Uani 1 1 d . . . . .
H42A H -0.260413 -0.188570 0.031973 0.043 Uiso 1 1 calc R U . . .
H42B H -0.349868 -0.086316 0.071541 0.043 Uiso 1 1 calc R U . . .
H42C H -0.327180 -0.189058 0.104295 0.043 Uiso 1 1 calc R U . . .
C43 C 0.24466(18) 0.01995(16) 0.07627(9) 0.0310(4) Uani 1 1 d . . . . .
H43A H 0.218193 -0.011636 0.026354 0.047 Uiso 1 1 calc R U . . .
H43B H 0.315628 -0.024886 0.089559 0.047 Uiso 1 1 calc R U . . .
H43C H 0.287444 0.101740 0.087003 0.047 Uiso 1 1 calc R U . . .
C29 C 0.25371(17) 0.27394(13) 0.20103(8) 0.0234(3) Uani 1 1 d . . . . .
H29 H 0.182976 0.279212 0.167543 0.028 Uiso 1 1 calc R U . . .
C28 C 0.36136(17) 0.36284(13) 0.22712(8) 0.0219(3) Uani 1 1 d . . . . .
H28 H 0.372527 0.426684 0.208426 0.026 Uiso 1 1 calc R U . . .
C27 C 0.45854(16) 0.36136(12) 0.28271(8) 0.0183(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
N1 C1 1.4682(18) . ?
N1 C13 1.4876(19) . ?
N1 B1 1.528(2) . ?
N1 Rh1 2.1067(14) . ?
B1 C2 1.540(2) . ?
B1 C4 1.572(2) . ?
B1 C1 2.087(2) . ?
B1 Rh1 2.2694(18) . ?
Cl1 Rh1 2.3721(5) . ?
Rh1 C1 2.0491(15) . ?
Rh1 C2 2.1871(14) . ?
Rh1 P1 2.3192(7) . ?
C1 C2 1.436(2) . ?
C1 C27 1.478(2) . ?
P1 C23 1.8541(16) . ?
P1 C17 1.8543(18) . ?
P1 C20 1.8580(17) . ?
B2 N2 1.454(2) . ?
B2 C29 1.520(2) . ?
B2 C35 1.583(2) . ?
C2 C3 1.493(2) . ?
N2 C26 1.4061(19) . ?
N2 C30 1.5357(18) . ?
C8 C7 1.387(2) . ?
C8 C9 1.398(2) . ?
C8 H8 0.9500 . ?
C7 C6 1.392(2) . ?
C7 C11 1.512(2) . ?
C6 C5 1.393(2) . ?
C6 H6 0.9500 . ?
C5 C4 1.415(2) . ?
C5 C10 1.516(2) . ?
C4 C9 1.408(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C9 C12 1.508(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 C16 1.521(2) . ?
C13 C15 1.523(2) . ?
C13 C14 1.524(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C23 C24 1.534(2) . ?
C23 C25 1.534(2) . ?
C23 H23 1.0000 . ?
C22 C20 1.524(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 C20 1.534(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 C27 1.383(2) . ?
C26 C34 1.511(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C20 H20 1.0000 . ?
C19 C17 1.535(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 C18 1.530(2) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C30 C31 1.536(2) . ?
C30 C32 1.537(2) . ?
C30 C33 1.542(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.405(2) . ?
C35 C36 1.408(2) . ?
C36 C37 1.392(2) . ?
C36 C41 1.510(2) . ?
C37 C38 1.389(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(2) . ?
C38 C42 1.510(2) . ?
C39 C40 1.395(2) . ?
C39 H39 0.9500 . ?
C40 C43 1.517(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C29 C28 1.347(2) . ?
C29 H29 0.9500 . ?
C28 C27 1.426(2) . ?
C28 H28 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
C1 N1 C13 130.93(12) . . ?
C1 N1 B1 88.24(11) . . ?
C13 N1 B1 135.32(12) . . ?
C1 N1 Rh1 67.22(7) . . ?
C13 N1 Rh1 133.73(9) . . ?
B1 N1 Rh1 75.39(8) . . ?
N1 B1 C2 88.13(11) . . ?
N1 B1 C4 134.67(13) . . ?
C2 B1 C4 135.61(14) . . ?
N1 B1 C1 44.69(7) . . ?
C2 B1 C1 43.47(8) . . ?
C4 B1 C1 169.32(12) . . ?
N1 B1 Rh1 63.93(7) . . ?
C2 B1 Rh1 66.93(8) . . ?
C4 B1 Rh1 134.74(10) . . ?
C1 B1 Rh1 55.93(6) . . ?
C1 Rh1 N1 41.35(5) . . ?
C1 Rh1 C2 39.45(6) . . ?
N1 Rh1 C2 59.58(5) . . ?
C1 Rh1 B1 57.51(6) . . ?
N1 Rh1 B1 40.67(6) . . ?
C2 Rh1 B1 40.39(6) . . ?
C1 Rh1 P1 122.38(5) . . ?
N1 Rh1 P1 162.38(3) . . ?
C2 Rh1 P1 103.78(5) . . ?
B1 Rh1 P1 130.57(5) . . ?
C1 Rh1 Cl1 132.63(4) . . ?
N1 Rh1 Cl1 104.31(4) . . ?
C2 Rh1 Cl1 162.75(4) . . ?
B1 Rh1 Cl1 123.66(4) . . ?
P1 Rh1 Cl1 92.82(3) . . ?
C2 C1 N1 94.61(11) . . ?
C2 C1 C27 134.36(13) . . ?
N1 C1 C27 130.48(13) . . ?
C2 C1 Rh1 75.47(8) . . ?
N1 C1 Rh1 71.43(7) . . ?
C27 C1 Rh1 120.53(10) . . ?
C2 C1 B1 47.58(8) . . ?
N1 C1 B1 47.07(8) . . ?
C27 C1 B1 172.44(12) . . ?
Rh1 C1 B1 66.55(6) . . ?
C23 P1 C17 102.67(8) . . ?
C23 P1 C20 109.33(7) . . ?
C17 P1 C20 103.41(8) . . ?
C23 P1 Rh1 114.92(6) . . ?
C17 P1 Rh1 113.18(6) . . ?
C20 P1 Rh1 112.33(6) . . ?
N2 B2 C29 116.73(13) . . ?
N2 B2 C35 129.71(13) . . ?
C29 B2 C35 113.54(13) . . ?
C1 C2 C3 129.90(13) . . ?
C1 C2 B1 88.96(12) . . ?
C3 C2 B1 138.52(13) . . ?
C1 C2 Rh1 65.08(8) . . ?
C3 C2 Rh1 131.73(10) . . ?
B1 C2 Rh1 72.68(8) . . ?
C26 N2 B2 118.90(12) . . ?
C26 N2 C30 117.13(12) . . ?
B2 N2 C30 123.37(12) . . ?
C7 C8 C9 122.17(14) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C7 C6 117.76(14) . . ?
C8 C7 C11 121.05(14) . . ?
C6 C7 C11 121.19(14) . . ?
C7 C6 C5 121.64(14) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C5 C4 120.54(14) . . ?
C6 C5 C10 118.54(14) . . ?
C4 C5 C10 120.92(14) . . ?
C9 C4 C5 117.79(13) . . ?
C9 C4 B1 124.28(13) . . ?
C5 C4 B1 117.73(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C8 C9 C4 120.08(14) . . ?
C8 C9 C12 118.20(13) . . ?
C4 C9 C12 121.71(13) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C13 C16 113.02(13) . . ?
N1 C13 C15 106.32(13) . . ?
C16 C13 C15 109.33(14) . . ?
N1 C13 C14 107.58(13) . . ?
C16 C13 C14 109.37(14) . . ?
C15 C13 C14 111.21(16) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C24 C23 C25 110.09(14) . . ?
C24 C23 P1 117.51(12) . . ?
C25 C23 P1 112.53(12) . . ?
C24 C23 H23 105.2 . . ?
C25 C23 H23 105.2 . . ?
P1 C23 H23 105.2 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C26 N2 121.24(13) . . ?
C27 C26 C34 117.02(13) . . ?
N2 C26 C34 121.15(12) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C20 C21 110.83(17) . . ?
C22 C20 P1 112.69(12) . . ?
C21 C20 P1 116.36(13) . . ?
C22 C20 H20 105.3 . . ?
C21 C20 H20 105.3 . . ?
P1 C20 H20 105.3 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C17 C19 110.77(14) . . ?
C18 C17 P1 112.74(12) . . ?
C19 C17 P1 110.45(11) . . ?
C18 C17 H17 107.5 . . ?
C19 C17 H17 107.5 . . ?
P1 C17 H17 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C30 C31 112.28(12) . . ?
N2 C30 C32 107.33(11) . . ?
C31 C30 C32 104.49(13) . . ?
N2 C30 C33 113.02(13) . . ?
C31 C30 C33 106.43(13) . . ?
C32 C30 C33 113.04(13) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 118.23(13) . . ?
C40 C35 B2 120.57(13) . . ?
C36 C35 B2 120.25(13) . . ?
C37 C36 C35 120.05(14) . . ?
C37 C36 C41 119.45(13) . . ?
C35 C36 C41 120.49(13) . . ?
C38 C37 C36 121.95(14) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C39 117.80(14) . . ?
C37 C38 C42 120.85(14) . . ?
C39 C38 C42 121.34(14) . . ?
C38 C39 C40 121.62(14) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C35 120.29(14) . . ?
C39 C40 C43 119.09(14) . . ?
C35 C40 C43 120.61(14) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C28 C29 B2 120.43(14) . . ?
C28 C29 H29 119.8 . . ?
B2 C29 H29 119.8 . . ?
C29 C28 C27 120.18(13) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C26 C27 C28 121.41(13) . . ?
C26 C27 C1 120.67(13) . . ?
C28 C27 C1 117.68(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 B1 C2 1.77(10) . . . . ?
C13 N1 B1 C2 156.06(15) . . . . ?
Rh1 N1 B1 C2 -65.13(8) . . . . ?
C1 N1 B1 C4 -164.90(16) . . . . ?
C13 N1 B1 C4 -10.6(3) . . . . ?
Rh1 N1 B1 C4 128.19(17) . . . . ?
C13 N1 B1 C1 154.29(19) . . . . ?
Rh1 N1 B1 C1 -66.90(7) . . . . ?
C1 N1 B1 Rh1 66.90(7) . . . . ?
C13 N1 B1 Rh1 -138.80(16) . . . . ?
C13 N1 C1 C2 -158.10(14) . . . . ?
B1 N1 C1 C2 -1.90(11) . . . . ?
Rh1 N1 C1 C2 72.98(8) . . . . ?
C13 N1 C1 C27 14.2(2) . . . . ?
B1 N1 C1 C27 170.42(15) . . . . ?
Rh1 N1 C1 C27 -114.69(15) . . . . ?
C13 N1 C1 Rh1 128.92(14) . . . . ?
B1 N1 C1 Rh1 -74.89(8) . . . . ?
C13 N1 C1 B1 -156.19(18) . . . . ?
Rh1 N1 C1 B1 74.89(8) . . . . ?
N1 C1 C2 C3 165.92(14) . . . . ?
C27 C1 C2 C3 -5.9(3) . . . . ?
Rh1 C1 C2 C3 -124.62(15) . . . . ?
B1 C1 C2 C3 164.0(2) . . . . ?
N1 C1 C2 B1 1.89(11) . . . . ?
C27 C1 C2 B1 -169.94(16) . . . . ?
Rh1 C1 C2 B1 71.34(8) . . . . ?
N1 C1 C2 Rh1 -69.45(8) . . . . ?
C27 C1 C2 Rh1 118.72(17) . . . . ?
B1 C1 C2 Rh1 -71.34(8) . . . . ?
N1 B1 C2 C1 -1.81(10) . . . . ?
C4 B1 C2 C1 164.64(17) . . . . ?
Rh1 B1 C2 C1 -64.17(8) . . . . ?
N1 B1 C2 C3 -163.23(17) . . . . ?
C4 B1 C2 C3 3.2(3) . . . . ?
C1 B1 C2 C3 -161.4(2) . . . . ?
Rh1 B1 C2 C3 134.41(19) . . . . ?
N1 B1 C2 Rh1 62.36(7) . . . . ?
C4 B1 C2 Rh1 -131.20(18) . . . . ?
C1 B1 C2 Rh1 64.17(8) . . . . ?
C29 B2 N2 C26 6.9(2) . . . . ?
C35 B2 N2 C26 -171.35(14) . . . . ?
C29 B2 N2 C30 -163.99(13) . . . . ?
C35 B2 N2 C30 17.8(2) . . . . ?
C9 C8 C7 C6 -1.3(2) . . . . ?
C9 C8 C7 C11 178.78(14) . . . . ?
C8 C7 C6 C5 1.3(2) . . . . ?
C11 C7 C6 C5 -178.81(14) . . . . ?
C7 C6 C5 C4 0.0(2) . . . . ?
C7 C6 C5 C10 -179.25(15) . . . . ?
C6 C5 C4 C9 -1.2(2) . . . . ?
C10 C5 C4 C9 177.99(14) . . . . ?
C6 C5 C4 B1 173.98(14) . . . . ?
C10 C5 C4 B1 -6.8(2) . . . . ?
N1 B1 C4 C9 -85.9(2) . . . . ?
C2 B1 C4 C9 113.38(19) . . . . ?
C1 B1 C4 C9 -167.1(6) . . . . ?
Rh1 B1 C4 C9 10.4(2) . . . . ?
N1 B1 C4 C5 99.30(19) . . . . ?
C2 B1 C4 C5 -61.5(2) . . . . ?
C1 B1 C4 C5 18.1(7) . . . . ?
Rh1 B1 C4 C5 -164.39(12) . . . . ?
C7 C8 C9 C4 0.1(2) . . . . ?
C7 C8 C9 C12 179.22(14) . . . . ?
C5 C4 C9 C8 1.2(2) . . . . ?
B1 C4 C9 C8 -173.67(14) . . . . ?
C5 C4 C9 C12 -177.91(14) . . . . ?
B1 C4 C9 C12 7.2(2) . . . . ?
C1 N1 C13 C16 -57.2(2) . . . . ?
B1 N1 C13 C16 157.80(15) . . . . ?
Rh1 N1 C13 C16 39.69(19) . . . . ?
C1 N1 C13 C15 -177.16(15) . . . . ?
B1 N1 C13 C15 37.9(2) . . . . ?
Rh1 N1 C13 C15 -80.25(17) . . . . ?
C1 N1 C13 C14 63.6(2) . . . . ?
B1 N1 C13 C14 -81.4(2) . . . . ?
Rh1 N1 C13 C14 160.53(12) . . . . ?
C17 P1 C23 C24 -43.17(14) . . . . ?
C20 P1 C23 C24 66.15(15) . . . . ?
Rh1 P1 C23 C24 -166.49(11) . . . . ?
C17 P1 C23 C25 -172.62(12) . . . . ?
C20 P1 C23 C25 -63.30(14) . . . . ?
Rh1 P1 C23 C25 64.06(12) . . . . ?
B2 N2 C26 C27 -12.0(2) . . . . ?
C30 N2 C26 C27 159.44(13) . . . . ?
B2 N2 C26 C34 158.92(14) . . . . ?
C30 N2 C26 C34 -29.62(19) . . . . ?
C23 P1 C20 C22 76.41(14) . . . . ?
C17 P1 C20 C22 -174.77(13) . . . . ?
Rh1 P1 C20 C22 -52.41(14) . . . . ?
C23 P1 C20 C21 -53.18(17) . . . . ?
C17 P1 C20 C21 55.64(17) . . . . ?
Rh1 P1 C20 C21 178.01(14) . . . . ?
C23 P1 C17 C18 170.49(12) . . . . ?
C20 P1 C17 C18 56.77(13) . . . . ?
Rh1 P1 C17 C18 -65.03(13) . . . . ?
C23 P1 C17 C19 -64.99(13) . . . . ?
C20 P1 C17 C19 -178.71(11) . . . . ?
Rh1 P1 C17 C19 59.49(12) . . . . ?
C26 N2 C30 C31 -171.30(13) . . . . ?
B2 N2 C30 C31 -0.26(19) . . . . ?
C26 N2 C30 C32 -57.02(17) . . . . ?
B2 N2 C30 C32 114.02(15) . . . . ?
C26 N2 C30 C33 68.30(16) . . . . ?
B2 N2 C30 C33 -120.67(15) . . . . ?
N2 B2 C35 C40 -115.42(18) . . . . ?
C29 B2 C35 C40 66.28(18) . . . . ?
N2 B2 C35 C36 75.9(2) . . . . ?
C29 B2 C35 C36 -102.36(16) . . . . ?
C40 C35 C36 C37 0.6(2) . . . . ?
B2 C35 C36 C37 169.48(13) . . . . ?
C40 C35 C36 C41 179.91(13) . . . . ?
B2 C35 C36 C41 -11.2(2) . . . . ?
C35 C36 C37 C38 -2.7(2) . . . . ?
C41 C36 C37 C38 177.98(13) . . . . ?
C36 C37 C38 C39 2.7(2) . . . . ?
C36 C37 C38 C42 -175.90(14) . . . . ?
C37 C38 C39 C40 -0.7(2) . . . . ?
C42 C38 C39 C40 177.88(14) . . . . ?
C38 C39 C40 C35 -1.3(2) . . . . ?
C38 C39 C40 C43 177.60(14) . . . . ?
C36 C35 C40 C39 1.3(2) . . . . ?
B2 C35 C40 C39 -167.52(13) . . . . ?
C36 C35 C40 C43 -177.52(14) . . . . ?
B2 C35 C40 C43 13.6(2) . . . . ?
N2 B2 C29 C28 2.4(2) . . . . ?
C35 B2 C29 C28 -179.08(14) . . . . ?
B2 C29 C28 C27 -6.8(2) . . . . ?
N2 C26 C27 C28 7.8(2) . . . . ?
C34 C26 C27 C28 -163.51(14) . . . . ?
N2 C26 C27 C1 -166.36(13) . . . . ?
C34 C26 C27 C1 22.3(2) . . . . ?
C29 C28 C27 C26 2.0(2) . . . . ?
C29 C28 C27 C1 176.30(15) . . . . ?
C2 C1 C27 C26 48.7(2) . . . . ?
N1 C1 C27 C26 -120.54(17) . . . . ?
Rh1 C1 C27 C26 148.48(12) . . . . ?
C2 C1 C27 C28 -125.62(17) . . . . ?
N1 C1 C27 C28 65.1(2) . . . . ?
Rh1 C1 C27 C28 -25.87(18) . . . . ?

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_test_a_CCDC9
_database_code_depnum_ccdc_archive 'CCDC 1997150'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H28 B N'
_chemical_formula_sum            'C21 H28 B N'
_chemical_formula_weight         305.25

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'

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

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

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

_cell_length_a                   16.329(5)
_cell_length_b                   9.070(3)
_cell_length_c                   13.365(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.285(5)
_cell_angle_gamma                90
_cell_volume                     1856.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9847
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      26.73
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 2.00 2.00 0.1130
0.00 2.00 -1.00 0.1050
-2.00 1.00 2.00 0.0820
-2.00 1.00 -2.00 0.1050
-1.00 0.00 0.00 0.0130
1.00 0.00 0.00 0.0530
-1.00 0.00 1.00 0.0280
1.00 0.00 -1.00 0.2040
-2.00 -1.00 -2.00 0.1070
-2.00 -1.00 0.00 0.0660
2.00 -2.00 -1.00 0.1290
0.00 1.00 -2.00 0.1360
-1.00 -2.00 0.00 0.1040
0.00 -1.00 -1.00 0.1270
-1.00 -1.00 2.00 0.0510

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            59423
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.329
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3811
_reflns_number_gt                3446
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
The four most disagreeable reflections were omitted.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0653P)²+0.9922P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3811
_refine_ls_number_parameters     216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.72931(7) 0.51985(11) 0.60508(8) 0.0169(2) Uani 1 1 d . . . . .
C1 C 0.60641(10) 0.34378(18) 0.60442(11) 0.0327(3) Uani 1 1 d . . . . .
H1A H 0.548758 0.389704 0.573709 0.049 Uiso 1 1 calc R U . . .
H1B H 0.629043 0.360183 0.681682 0.049 Uiso 1 1 calc R U . . .
H1C H 0.601462 0.237631 0.589867 0.049 Uiso 1 1 calc R U . . .
B1 B 0.77238(9) 0.60166(15) 0.54325(11) 0.0173(3) Uani 1 1 d . . . . .
C2 C 0.65680(8) 0.36645(13) 0.45202(10) 0.0190(3) Uani 1 1 d . . . . .
C4 C 0.76304(8) 0.53917(14) 0.43443(10) 0.0197(3) Uani 1 1 d . . . . .
H4 H 0.796062 0.579639 0.394884 0.024 Uiso 1 1 calc R U . . .
C3 C 0.70770(8) 0.42593(14) 0.39392(10) 0.0196(3) Uani 1 1 d . . . . .
H3 H 0.702680 0.385763 0.326402 0.024 Uiso 1 1 calc R U . . .
C6 C 0.53884(9) 0.16842(15) 0.35129(11) 0.0243(3) Uani 1 1 d . . . . .
C5 C 0.59187(8) 0.25775(14) 0.39934(10) 0.0213(3) Uani 1 1 d . . . . .
C7 C 0.47485(10) 0.05789(18) 0.29320(13) 0.0346(4) Uani 1 1 d . . . . .
H7A H 0.428526 0.105520 0.234680 0.052 Uiso 1 1 calc R U . . .
H7B H 0.449493 0.011103 0.341818 0.052 Uiso 1 1 calc R U . . .
H7C H 0.503647 -0.017060 0.264155 0.052 Uiso 1 1 calc R U . . .
C8 C 0.66821(8) 0.41150(14) 0.55495(10) 0.0193(3) Uani 1 1 d . . . . .
C9 C 0.75430(8) 0.53574(14) 0.72605(9) 0.0186(3) Uani 1 1 d . . . . .
C10 C 0.79097(9) 0.38566(15) 0.77551(10) 0.0250(3) Uani 1 1 d . . . . .
H10A H 0.748515 0.307928 0.742489 0.038 Uiso 1 1 calc R U . . .
H10B H 0.802090 0.388074 0.852415 0.038 Uiso 1 1 calc R U . . .
H10C H 0.845638 0.365515 0.763100 0.038 Uiso 1 1 calc R U . . .
C11 C 0.67696(9) 0.59158(16) 0.75792(11) 0.0256(3) Uani 1 1 d . . . . .
H11A H 0.626669 0.611800 0.693418 0.038 Uiso 1 1 calc R U . . .
H11B H 0.694113 0.682171 0.799979 0.038 Uiso 1 1 calc R U . . .
H11C H 0.661246 0.516051 0.800504 0.038 Uiso 1 1 calc R U . . .
C12 C 0.82926(8) 0.64445(15) 0.77351(10) 0.0217(3) Uani 1 1 d . . . . .
H12A H 0.878735 0.616277 0.752072 0.033 Uiso 1 1 calc R U . . .
H12B H 0.847255 0.642802 0.851487 0.033 Uiso 1 1 calc R U . . .
H12C H 0.809882 0.743980 0.747404 0.033 Uiso 1 1 calc R U . . .
C13 C 0.81782(8) 0.75814(13) 0.56981(9) 0.0172(3) Uani 1 1 d . . . . .
C14 C 0.76421(8) 0.88321(14) 0.55866(10) 0.0199(3) Uani 1 1 d . . . . .
C15 C 0.80000(9) 1.02446(14) 0.56759(10) 0.0212(3) Uani 1 1 d . . . . .
H15 H 0.762976 1.107607 0.560139 0.025 Uiso 1 1 calc R U . . .
C16 C 0.88851(9) 1.04654(14) 0.58713(10) 0.0212(3) Uani 1 1 d . . . . .
C17 C 0.94090(8) 0.92258(14) 0.59606(10) 0.0203(3) Uani 1 1 d . . . . .
H17 H 1.001338 0.935570 0.608309 0.024 Uiso 1 1 calc R U . . .
C18 C 0.90723(8) 0.77970(14) 0.58753(9) 0.0181(3) Uani 1 1 d . . . . .
C19 C 0.96677(9) 0.64885(14) 0.59603(11) 0.0230(3) Uani 1 1 d . . . . .
H19A H 0.949981 0.598315 0.527027 0.035 Uiso 1 1 calc R U . . .
H19B H 0.961599 0.580535 0.650333 0.035 Uiso 1 1 calc R U . . .
H19C H 1.027294 0.682974 0.616224 0.035 Uiso 1 1 calc R U . . .
C20 C 0.66706(9) 0.86644(15) 0.53520(12) 0.0267(3) Uani 1 1 d . . . . .
H20A H 0.638706 0.962904 0.517324 0.040 Uiso 1 1 calc R U . . .
H20B H 0.657088 0.826611 0.598174 0.040 Uiso 1 1 calc R U . . .
H20C H 0.642527 0.798947 0.474930 0.040 Uiso 1 1 calc R U . . .
C21 C 0.92571(10) 1.20046(15) 0.59622(11) 0.0273(3) Uani 1 1 d . . . . .
H21A H 0.973135 1.202127 0.567109 0.041 Uiso 1 1 calc R U . . .
H21B H 0.948372 1.229970 0.671404 0.041 Uiso 1 1 calc R U . . .
H21C H 0.879741 1.269156 0.556053 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C8 1.3953(16) . ?
N1 B1 1.4598(17) . ?
N1 C9 1.5309(15) . ?
C1 C8 1.5150(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
B1 C4 1.5186(18) . ?
B1 C13 1.5838(18) . ?
C2 C8 1.3845(18) . ?
C2 C3 1.4255(18) . ?
C2 C5 1.4403(18) . ?
C4 C3 1.3511(18) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C6 C5 1.1972(19) . ?
C6 C7 1.4619(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C12 1.5279(17) . ?
C9 C10 1.5409(18) . ?
C9 C11 1.5511(18) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.4088(18) . ?
C13 C18 1.4093(17) . ?
C14 C15 1.3960(18) . ?
C14 C20 1.5144(19) . ?
C15 C16 1.3913(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.3927(19) . ?
C16 C21 1.5105(18) . ?
C17 C18 1.3970(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.5134(18) . ?
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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
C8 N1 B1 119.40(10) . . ?
C8 N1 C9 117.25(10) . . ?
B1 N1 C9 123.06(10) . . ?
C8 C1 H1A 109.5 . . ?
C8 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C8 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 B1 C4 116.38(11) . . ?
N1 B1 C13 127.51(11) . . ?
C4 B1 C13 115.65(11) . . ?
C8 C2 C3 121.78(11) . . ?
C8 C2 C5 120.69(12) . . ?
C3 C2 C5 117.53(11) . . ?
C3 C4 B1 119.91(11) . . ?
C3 C4 H4 120.0 . . ?
B1 C4 H4 120.0 . . ?
C4 C3 C2 120.31(11) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C6 C7 179.29(16) . . ?
C6 C5 C2 176.91(14) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 N1 120.83(11) . . ?
C2 C8 C1 115.69(11) . . ?
N1 C8 C1 123.35(11) . . ?
C12 C9 N1 112.40(9) . . ?
C12 C9 C10 104.82(10) . . ?
N1 C9 C10 106.95(10) . . ?
C12 C9 C11 106.66(10) . . ?
N1 C9 C11 112.11(10) . . ?
C10 C9 C11 113.76(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 118.39(11) . . ?
C14 C13 B1 118.18(11) . . ?
C18 C13 B1 122.65(11) . . ?
C15 C14 C13 120.24(12) . . ?
C15 C14 C20 119.16(11) . . ?
C13 C14 C20 120.59(11) . . ?
C16 C15 C14 121.67(12) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 117.85(12) . . ?
C15 C16 C21 120.71(12) . . ?
C17 C16 C21 121.43(12) . . ?
C16 C17 C18 121.95(12) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C13 119.87(11) . . ?
C17 C18 C19 119.79(11) . . ?
C13 C18 C19 120.33(11) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C8 N1 B1 C4 -13.62(16) . . . . ?
C9 N1 B1 C4 160.03(11) . . . . ?
C8 N1 B1 C13 158.14(12) . . . . ?
C9 N1 B1 C13 -28.20(18) . . . . ?
N1 B1 C4 C3 8.65(17) . . . . ?
C13 B1 C4 C3 -164.10(11) . . . . ?
B1 C4 C3 C2 1.12(18) . . . . ?
C8 C2 C3 C4 -6.49(19) . . . . ?
C5 C2 C3 C4 172.96(12) . . . . ?
C3 C2 C8 N1 1.29(19) . . . . ?
C5 C2 C8 N1 -178.14(11) . . . . ?
C3 C2 C8 C1 177.19(12) . . . . ?
C5 C2 C8 C1 -2.25(18) . . . . ?
B1 N1 C8 C2 9.04(17) . . . . ?
C9 N1 C8 C2 -164.98(11) . . . . ?
B1 N1 C8 C1 -166.53(13) . . . . ?
C9 N1 C8 C1 19.45(17) . . . . ?
C8 N1 C9 C12 173.12(10) . . . . ?
B1 N1 C9 C12 -0.67(16) . . . . ?
C8 N1 C9 C10 58.61(14) . . . . ?
B1 N1 C9 C10 -115.18(12) . . . . ?
C8 N1 C9 C11 -66.74(14) . . . . ?
B1 N1 C9 C11 119.48(13) . . . . ?
N1 B1 C13 C14 -71.49(16) . . . . ?
C4 B1 C13 C14 100.32(13) . . . . ?
N1 B1 C13 C18 118.75(14) . . . . ?
C4 B1 C13 C18 -69.44(15) . . . . ?
C18 C13 C14 C15 -1.46(17) . . . . ?
B1 C13 C14 C15 -171.66(11) . . . . ?
C18 C13 C14 C20 177.59(11) . . . . ?
B1 C13 C14 C20 7.39(17) . . . . ?
C13 C14 C15 C16 0.25(19) . . . . ?
C20 C14 C15 C16 -178.82(11) . . . . ?
C14 C15 C16 C17 0.96(18) . . . . ?
C14 C15 C16 C21 179.86(12) . . . . ?
C15 C16 C17 C18 -0.95(18) . . . . ?
C21 C16 C17 C18 -179.84(12) . . . . ?
C16 C17 C18 C13 -0.27(18) . . . . ?
C16 C17 C18 C19 178.98(11) . . . . ?
C14 C13 C18 C17 1.47(17) . . . . ?
B1 C13 C18 C17 171.21(11) . . . . ?
C14 C13 C18 C19 -177.78(11) . . . . ?
B1 C13 C18 C19 -8.04(17) . . . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_test_a_CCDC10
_database_code_depnum_ccdc_archive 'CCDC 1997151'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H42 B Cl N P2 Rh'
_chemical_formula_sum            'C22 H42 B Cl N P2 Rh'
_chemical_formula_weight         531.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   10.096(3)
_cell_length_b                   18.272(9)
_cell_length_c                   28.341(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5228(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9773
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.08
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.182
_exptl_absorpt_coefficient_mu    0.886
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6161
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 2.00 1.00 0.1020
-1.00 -2.00 -1.00 0.1350
1.00 2.00 -1.00 0.1460
-1.00 -2.00 2.00 0.0960
1.00 2.00 -2.00 0.1670
1.00 1.00 2.00 0.0750
-1.00 -1.00 -2.00 0.1760
1.00 1.00 1.00 0.0880
2.00 2.00 1.00 0.0950
1.00 1.00 0.00 0.1080
1.00 1.00 -1.00 0.1310
2.00 1.00 2.00 0.0800
-2.00 -1.00 0.00 0.1210
1.00 0.00 2.00 0.0590
2.00 1.00 -2.00 0.1130
-2.00 -1.00 2.00 0.0800
2.00 0.00 1.00 0.0730
1.00 0.00 0.00 0.0830
1.00 0.00 -1.00 0.1080
1.00 0.00 -2.00 0.1350
2.00 -1.00 2.00 0.0590
-2.00 1.00 -1.00 0.1120
2.00 -1.00 0.00 0.0750
-2.00 1.00 0.00 0.0940
2.00 -1.00 -2.00 0.0990
-1.00 1.00 -2.00 0.1620
-1.00 1.00 -1.00 0.1400
-1.00 1.00 2.00 0.0630
1.00 -1.00 -2.00 0.1200
-1.00 2.00 -2.00 0.1710
-1.00 2.00 -1.00 0.1480
-1.00 2.00 1.00 0.1160
1.00 -2.00 -1.00 0.1180
-1.00 2.00 2.00 0.1020
0.00 0.00 1.00 0.0520
0.00 0.00 -1.00 0.1870
0.00 -1.00 -2.00 0.1490
0.00 -1.00 -1.00 0.1290
0.00 -1.00 0.00 0.1200
0.00 1.00 0.00 0.1660
0.00 -1.00 2.00 0.0590

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            45906
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.229
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5152
_reflns_number_gt                4776
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+3.6014P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5152
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0578
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.22150(2) 0.67362(2) 0.39525(2) 0.01302(5) Uani 1 1 d . . . . .
P1 P 0.27686(4) 0.68849(2) 0.47298(2) 0.01653(10) Uani 1 1 d . . . . .
N1 N 0.47533(13) 0.59196(7) 0.38311(5) 0.0142(3) Uani 1 1 d . . . . .
B1 B 0.33482(18) 0.58424(9) 0.38277(6) 0.0136(3) Uani 1 1 d . . . . .
C1 C 0.40325(15) 0.71260(9) 0.38295(6) 0.0153(3) Uani 1 1 d . . . . .
H1 H 0.415135 0.763834 0.379153 0.018 Uiso 1 1 calc R U . . .
C2 C 0.50834(16) 0.66854(8) 0.37992(6) 0.0146(3) Uani 1 1 d . . . . .
P2 P 0.15025(4) 0.70626(2) 0.32078(2) 0.01850(10) Uani 1 1 d . . . . .
C3 C 0.64557(16) 0.69660(10) 0.36914(6) 0.0213(4) Uani 1 1 d . . . . .
H3A H 0.670444 0.682368 0.337000 0.032 Uiso 1 1 calc R U . . .
H3B H 0.708786 0.675599 0.391616 0.032 Uiso 1 1 calc R U . . .
H3C H 0.646629 0.750073 0.371800 0.032 Uiso 1 1 calc R U . . .
C5 C 0.51183(19) 0.45850(10) 0.38981(7) 0.0265(4) Uani 1 1 d . . . . .
H5A H 0.466598 0.448767 0.359870 0.040 Uiso 1 1 calc R U . . .
H5B H 0.447178 0.457855 0.415604 0.040 Uiso 1 1 calc R U . . .
H5C H 0.579024 0.420760 0.395344 0.040 Uiso 1 1 calc R U . . .
Cl4 Cl -0.01292(4) 0.66371(3) 0.41519(2) 0.02771(11) Uani 1 1 d . . . . .
C4 C 0.57812(17) 0.53324(9) 0.38768(6) 0.0197(4) Uani 1 1 d . . . . .
C6 C 0.67501(19) 0.53296(11) 0.34565(7) 0.0292(4) Uani 1 1 d . . . . .
H6A H 0.625620 0.540356 0.316267 0.044 Uiso 1 1 calc R U . . .
H6B H 0.721301 0.485855 0.344410 0.044 Uiso 1 1 calc R U . . .
H6C H 0.739706 0.572479 0.349551 0.044 Uiso 1 1 calc R U . . .
C7 C 0.65589(18) 0.54262(10) 0.43406(6) 0.0234(4) Uani 1 1 d . . . . .
H7A H 0.728330 0.506958 0.435157 0.035 Uiso 1 1 calc R U . . .
H7B H 0.596422 0.534604 0.460900 0.035 Uiso 1 1 calc R U . . .
H7C H 0.692388 0.592255 0.435636 0.035 Uiso 1 1 calc R U . . .
C8 C 0.24349(16) 0.51868(8) 0.36608(6) 0.0151(3) Uani 1 1 d . . . . .
C9 C 0.15173(18) 0.48301(9) 0.39591(6) 0.0187(4) Uani 1 1 d . . . . .
C10 C 0.05782(17) 0.43558(9) 0.37683(6) 0.0207(4) Uani 1 1 d . . . . .
H10 H -0.003637 0.412405 0.397348 0.025 Uiso 1 1 calc R U . . .
C11 C 0.05124(17) 0.42114(8) 0.32882(6) 0.0195(4) Uani 1 1 d . . . . .
C12 C 0.14640(17) 0.45260(9) 0.30007(6) 0.0185(3) Uani 1 1 d . . . . .
H12 H 0.146792 0.441090 0.267384 0.022 Uiso 1 1 calc R U . . .
C13 C 0.24147(17) 0.50055(9) 0.31761(6) 0.0163(3) Uani 1 1 d . . . . .
C14 C 0.15102(19) 0.49598(10) 0.44828(6) 0.0251(4) Uani 1 1 d . . . . .
H14A H 0.239270 0.511748 0.458484 0.038 Uiso 1 1 calc R U . . .
H14B H 0.127150 0.450567 0.464589 0.038 Uiso 1 1 calc R U . . .
H14C H 0.086177 0.534097 0.455919 0.038 Uiso 1 1 calc R U . . .
C15 C -0.05701(18) 0.37355(10) 0.30851(7) 0.0250(4) Uani 1 1 d . . . . .
H15A H -0.080519 0.391217 0.276954 0.038 Uiso 1 1 calc R U . . .
H15B H -0.135080 0.375671 0.329014 0.038 Uiso 1 1 calc R U . . .
H15C H -0.025663 0.322902 0.306393 0.038 Uiso 1 1 calc R U . . .
C16 C 0.34132(17) 0.53191(10) 0.28346(6) 0.0207(4) Uani 1 1 d . . . . .
H16A H 0.299056 0.539612 0.252734 0.031 Uiso 1 1 calc R U . . .
H16B H 0.415450 0.497724 0.279935 0.031 Uiso 1 1 calc R U . . .
H16C H 0.374233 0.578743 0.295568 0.031 Uiso 1 1 calc R U . . .
C17 C 0.43387(17) 0.65974(10) 0.49776(6) 0.0235(4) Uani 1 1 d . . . . .
H17A H 0.433417 0.606553 0.502213 0.035 Uiso 1 1 calc R U . . .
H17B H 0.447387 0.683871 0.528266 0.035 Uiso 1 1 calc R U . . .
H17C H 0.505751 0.673242 0.476216 0.035 Uiso 1 1 calc R U . . .
C18 C 0.16219(19) 0.66030(11) 0.51897(7) 0.0255(4) Uani 1 1 d . . . . .
H18A H 0.071970 0.674581 0.510139 0.038 Uiso 1 1 calc R U . . .
H18B H 0.186357 0.684060 0.548748 0.038 Uiso 1 1 calc R U . . .
H18C H 0.166417 0.607047 0.522812 0.038 Uiso 1 1 calc R U . . .
C19 C 0.28091(17) 0.78762(10) 0.48022(7) 0.0234(4) Uani 1 1 d . . . . .
H19A H 0.349259 0.808379 0.459636 0.035 Uiso 1 1 calc R U . . .
H19B H 0.301188 0.799577 0.513144 0.035 Uiso 1 1 calc R U . . .
H19C H 0.194451 0.808178 0.471768 0.035 Uiso 1 1 calc R U . . .
C20 C 0.2657(2) 0.73354(13) 0.27487(7) 0.0353(5) Uani 1 1 d . . . . .
H20A H 0.312611 0.690310 0.263077 0.053 Uiso 1 1 calc R U . . .
H20B H 0.329740 0.768450 0.287839 0.053 Uiso 1 1 calc R U . . .
H20C H 0.216919 0.756589 0.248920 0.053 Uiso 1 1 calc R U . . .
C21 C 0.0367(2) 0.64595(12) 0.29015(8) 0.0379(5) Uani 1 1 d . . . . .
H21A H 0.010996 0.668131 0.260029 0.057 Uiso 1 1 calc R U . . .
H21B H -0.042373 0.638257 0.309588 0.057 Uiso 1 1 calc R U . . .
H21C H 0.080034 0.598835 0.284269 0.057 Uiso 1 1 calc R U . . .
C22 C 0.0548(2) 0.79000(11) 0.32745(8) 0.0367(5) Uani 1 1 d . . . . .
H22A H 0.015866 0.803531 0.296999 0.055 Uiso 1 1 calc R U . . .
H22B H 0.113044 0.829424 0.338368 0.055 Uiso 1 1 calc R U . . .
H22C H -0.015965 0.782192 0.350577 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 1.9990(17) . ?
Rh1 B1 2.0251(19) . ?
Rh1 P1 2.2890(5) . ?
Rh1 P2 2.3081(5) . ?
Rh1 Cl4 2.4400(8) . ?
P1 C17 1.8118(18) . ?
P1 C18 1.8179(19) . ?
P1 C19 1.823(2) . ?
N1 B1 1.426(2) . ?
N1 C2 1.441(2) . ?
N1 C4 1.498(2) . ?
B1 C8 1.584(2) . ?
C1 C2 1.335(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.509(2) . ?
P2 C21 1.812(2) . ?
P2 C20 1.817(2) . ?
P2 C22 1.818(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 C4 1.522(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 C7 1.541(2) . ?
C4 C6 1.541(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.413(2) . ?
C8 C9 1.413(2) . ?
C9 C10 1.394(2) . ?
C9 C14 1.503(2) . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(2) . ?
C11 C15 1.510(2) . ?
C12 C13 1.392(2) . ?
C12 H12 0.9500 . ?
C13 C16 1.510(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 B1 74.83(7) . . ?
C1 Rh1 P1 84.34(5) . . ?
B1 Rh1 P1 97.23(5) . . ?
C1 Rh1 P2 91.98(5) . . ?
B1 Rh1 P2 103.00(5) . . ?
P1 Rh1 P2 157.732(19) . . ?
C1 Rh1 Cl4 163.18(5) . . ?
B1 Rh1 Cl4 121.91(6) . . ?
P1 Rh1 Cl4 91.302(18) . . ?
P2 Rh1 Cl4 85.909(19) . . ?
C17 P1 C18 101.37(9) . . ?
C17 P1 C19 102.99(9) . . ?
C18 P1 C19 102.42(9) . . ?
C17 P1 Rh1 123.53(6) . . ?
C18 P1 Rh1 120.06(7) . . ?
C19 P1 Rh1 103.40(7) . . ?
B1 N1 C2 109.01(13) . . ?
B1 N1 C4 128.23(14) . . ?
C2 N1 C4 122.72(13) . . ?
N1 B1 C8 131.00(15) . . ?
N1 B1 Rh1 118.76(12) . . ?
C8 B1 Rh1 109.46(12) . . ?
C2 C1 Rh1 121.74(12) . . ?
C2 C1 H1 119.1 . . ?
Rh1 C1 H1 119.1 . . ?
C1 C2 N1 113.44(14) . . ?
C1 C2 C3 122.55(15) . . ?
N1 C2 C3 123.72(14) . . ?
C21 P2 C20 103.27(11) . . ?
C21 P2 C22 103.08(11) . . ?
C20 P2 C22 100.58(11) . . ?
C21 P2 Rh1 118.56(8) . . ?
C20 P2 Rh1 121.74(7) . . ?
C22 P2 Rh1 106.72(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C4 C5 109.96(14) . . ?
N1 C4 C7 110.31(13) . . ?
C5 C4 C7 106.86(14) . . ?
N1 C4 C6 112.03(14) . . ?
C5 C4 C6 107.86(15) . . ?
C7 C4 C6 109.65(15) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 117.65(15) . . ?
C13 C8 B1 118.42(14) . . ?
C9 C8 B1 123.47(15) . . ?
C10 C9 C8 120.03(16) . . ?
C10 C9 C14 118.55(15) . . ?
C8 C9 C14 121.41(15) . . ?
C11 C10 C9 122.09(16) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C12 C11 C10 117.69(15) . . ?
C12 C11 C15 121.12(16) . . ?
C10 C11 C15 121.18(16) . . ?
C11 C12 C13 122.00(16) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C8 120.31(16) . . ?
C12 C13 C16 118.07(15) . . ?
C8 C13 C16 121.62(15) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17A 109.5 . . ?
P1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 C18 H18A 109.5 . . ?
P1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P2 C20 H20A 109.5 . . ?
P2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 H21A 109.5 . . ?
P2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P2 C22 H22A 109.5 . . ?
P2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 B1 C8 153.11(17) . . . . ?
C4 N1 B1 C8 -29.0(3) . . . . ?
C2 N1 B1 Rh1 -15.64(18) . . . . ?
C4 N1 B1 Rh1 162.28(13) . . . . ?
Rh1 C1 C2 N1 4.0(2) . . . . ?
Rh1 C1 C2 C3 178.02(13) . . . . ?
B1 N1 C2 C1 7.2(2) . . . . ?
C4 N1 C2 C1 -170.82(15) . . . . ?
B1 N1 C2 C3 -166.70(16) . . . . ?
C4 N1 C2 C3 15.2(2) . . . . ?
B1 N1 C4 C5 2.8(2) . . . . ?
C2 N1 C4 C5 -179.53(15) . . . . ?
B1 N1 C4 C7 -114.80(18) . . . . ?
C2 N1 C4 C7 62.9(2) . . . . ?
B1 N1 C4 C6 122.74(18) . . . . ?
C2 N1 C4 C6 -59.6(2) . . . . ?
N1 B1 C8 C13 -66.2(2) . . . . ?
Rh1 B1 C8 C13 103.38(15) . . . . ?
N1 B1 C8 C9 121.8(2) . . . . ?
Rh1 B1 C8 C9 -68.62(18) . . . . ?
C13 C8 C9 C10 -4.2(2) . . . . ?
B1 C8 C9 C10 167.90(16) . . . . ?
C13 C8 C9 C14 176.93(16) . . . . ?
B1 C8 C9 C14 -11.0(3) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C14 C9 C10 C11 179.50(16) . . . . ?
C9 C10 C11 C12 3.4(3) . . . . ?
C9 C10 C11 C15 -175.85(16) . . . . ?
C10 C11 C12 C13 -3.7(2) . . . . ?
C15 C11 C12 C13 175.54(16) . . . . ?
C11 C12 C13 C8 0.1(2) . . . . ?
C11 C12 C13 C16 179.86(15) . . . . ?
C9 C8 C13 C12 3.9(2) . . . . ?
B1 C8 C13 C12 -168.60(15) . . . . ?
C9 C8 C13 C16 -175.93(15) . . . . ?
B1 C8 C13 C16 11.6(2) . . . . ?

_refine_diff_density_max         0.534
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_test_a_CCDC11
_database_code_depnum_ccdc_archive 'CCDC 1997155'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H48 B Cl N P2 Rh'
_chemical_formula_sum            'C25 H48 B Cl N P2 Rh'
_chemical_formula_weight         573.75

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9075(19)
_cell_length_b                   10.1161(14)
_cell_length_c                   14.978(4)
_cell_angle_alpha                84.197(7)
_cell_angle_beta                 79.842(10)
_cell_angle_gamma                77.786(7)
_cell_volume                     1441.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.09
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.121
_exptl_absorpt_coefficient_mu    0.809
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7162
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -2.00 0.0860
0.00 1.00 2.00 0.1200
1.00 -2.00 1.00 0.0480
-1.00 2.00 -1.00 0.1080
-1.00 1.00 -2.00 0.1080
0.00 1.00 1.00 0.1180
-1.00 0.00 -2.00 0.1030
1.00 0.00 2.00 0.0590
0.00 -2.00 -1.00 0.0700
0.00 2.00 1.00 0.1080
-1.00 -1.00 -2.00 0.0950
2.00 -1.00 2.00 0.0450
1.00 0.00 1.00 0.0390
-1.00 0.00 -1.00 0.0940
-2.00 -2.00 -1.00 0.0600
2.00 2.00 1.00 0.0430
2.00 1.00 1.00 0.0320
-2.00 -1.00 -1.00 0.0710
-1.00 -2.00 0.00 0.0580
1.00 2.00 0.00 0.0710
2.00 -1.00 1.00 0.0470
-2.00 -1.00 0.00 0.0770
2.00 1.00 0.00 0.0420
1.00 2.00 -1.00 0.0790
0.00 2.00 -1.00 0.1040
0.00 -2.00 1.00 0.0520
2.00 -1.00 0.00 0.0600
-2.00 -1.00 2.00 0.1010
2.00 1.00 -2.00 0.0500
1.00 2.00 -2.00 0.0830
1.00 -1.00 0.00 0.0610
-1.00 1.00 0.00 0.1200
0.00 -1.00 2.00 0.0840
0.00 1.00 -2.00 0.0980
1.00 -1.00 -2.00 0.0730
-1.00 1.00 2.00 0.1280

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            41111
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.130
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5907
_reflns_number_gt                5708
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+0.6585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5907
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0479
_refine_ls_wR_factor_gt          0.0472
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.003
_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 0.69865(2) 0.15540(2) 0.74466(2) 0.01307(4) Uani 1 1 d . . . . .
C1 C 0.98330(14) 0.20330(14) 0.72136(9) 0.0155(3) Uani 1 1 d . . . . .
P1 P 0.75690(4) 0.02165(4) 0.87289(2) 0.01976(8) Uani 1 1 d . . . . .
Cl1 Cl 0.45663(4) 0.12425(4) 0.79211(3) 0.02625(8) Uani 1 1 d . . . . .
N1 N 0.90390(12) 0.31011(11) 0.77832(8) 0.0154(2) Uani 1 1 d . . . . .
B1 B 0.75804(16) 0.32266(15) 0.77611(10) 0.0151(3) Uani 1 1 d . . . . .
P2 P 0.63006(4) 0.23941(4) 0.60584(2) 0.01957(8) Uani 1 1 d . . . . .
C2 C 0.90477(14) 0.12537(13) 0.69532(9) 0.0149(3) Uani 1 1 d . . . . .
C7 C 0.64207(14) 0.45827(14) 0.77898(9) 0.0175(3) Uani 1 1 d . . . . .
C6 C 0.91118(18) -0.11298(16) 0.64745(11) 0.0291(3) Uani 1 1 d . . . . .
H6A H 0.944393 -0.169698 0.595613 0.044 Uiso 1 1 calc R U . . .
H6B H 0.808723 -0.095477 0.659931 0.044 Uiso 1 1 calc R U . . .
H6C H 0.948549 -0.159961 0.701039 0.044 Uiso 1 1 calc R U . . .
C19 C 1.05940(18) 0.28446(18) 0.89466(11) 0.0314(4) Uani 1 1 d . . . . .
H19A H 1.107248 0.333851 0.928127 0.047 Uiso 1 1 calc R U . . .
H19B H 1.128906 0.221182 0.856432 0.047 Uiso 1 1 calc R U . . .
H19C H 0.999283 0.233892 0.937805 0.047 Uiso 1 1 calc R U . . .
C18 C 1.0577(2) 0.4823(2) 0.77779(14) 0.0428(5) Uani 1 1 d . . . . .
H18A H 1.092340 0.532614 0.818523 0.064 Uiso 1 1 calc R U . . .
H18B H 0.999515 0.546046 0.739568 0.064 Uiso 1 1 calc R U . . .
H18C H 1.137070 0.429774 0.739156 0.064 Uiso 1 1 calc R U . . .
C17 C 0.85497(19) 0.47090(19) 0.89922(12) 0.0354(4) Uani 1 1 d . . . . .
H17A H 0.897780 0.511681 0.940946 0.053 Uiso 1 1 calc R U . . .
H17B H 0.793721 0.413078 0.934135 0.053 Uiso 1 1 calc R U . . .
H17C H 0.799939 0.542692 0.863939 0.053 Uiso 1 1 calc R U . . .
C5 C 0.96084(15) 0.02130(15) 0.62528(10) 0.0216(3) Uani 1 1 d . . . . .
H5A H 1.064288 0.002380 0.617545 0.026 Uiso 1 1 calc R U . . .
H5B H 0.933656 0.061194 0.566361 0.026 Uiso 1 1 calc R U . . .
C4 C 1.15519(17) 0.26850(19) 0.58694(11) 0.0298(4) Uani 1 1 d . . . . .
H4A H 1.254835 0.252706 0.561181 0.045 Uiso 1 1 calc R U . . .
H4B H 1.119158 0.366052 0.591030 0.045 Uiso 1 1 calc R U . . .
H4C H 1.103863 0.232679 0.547772 0.045 Uiso 1 1 calc R U . . .
C3 C 1.13600(14) 0.19676(16) 0.68200(10) 0.0219(3) Uani 1 1 d . . . . .
H3A H 1.184137 0.100655 0.678815 0.026 Uiso 1 1 calc R U . . .
H3B H 1.180139 0.239402 0.722891 0.026 Uiso 1 1 calc R U . . .
C9 C 0.41418(16) 0.59698(16) 0.83243(12) 0.0279(3) Uani 1 1 d . . . . .
H9 H 0.330059 0.608965 0.875087 0.033 Uiso 1 1 calc R U . . .
C8 C 0.51588(15) 0.48018(15) 0.84216(10) 0.0218(3) Uani 1 1 d . . . . .
C10 C 0.43135(17) 0.69633(16) 0.76273(12) 0.0297(4) Uani 1 1 d . . . . .
C13 C 0.48907(17) 0.38023(17) 0.92139(11) 0.0290(3) Uani 1 1 d . . . . .
H13A H 0.401277 0.416578 0.960285 0.043 Uiso 1 1 calc R U . . .
H13B H 0.566227 0.364435 0.956550 0.043 Uiso 1 1 calc R U . . .
H13C H 0.482241 0.294534 0.898987 0.043 Uiso 1 1 calc R U . . .
C12 C 0.66038(15) 0.56136(15) 0.70924(10) 0.0213(3) Uani 1 1 d . . . . .
C11 C 0.55578(17) 0.67723(15) 0.70252(11) 0.0268(3) Uani 1 1 d . . . . .
H11 H 0.570685 0.744916 0.655102 0.032 Uiso 1 1 calc R U . . .
C16 C 0.96979(16) 0.38536(15) 0.83457(10) 0.0232(3) Uani 1 1 d . . . . .
C15 C 0.78959(18) 0.55235(18) 0.63753(12) 0.0331(4) Uani 1 1 d . . . . .
H15A H 0.761757 0.574884 0.577337 0.050 Uiso 1 1 calc R U . . .
H15B H 0.845301 0.460026 0.639945 0.050 Uiso 1 1 calc R U . . .
H15C H 0.845458 0.616315 0.648829 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3183(2) 0.82036(19) 0.75293(15) 0.0435(5) Uani 1 1 d . . . . .
H14A H 0.278934 0.817376 0.697720 0.065 Uiso 1 1 calc R U . . .
H14B H 0.358198 0.901943 0.748752 0.065 Uiso 1 1 calc R U . . .
H14C H 0.244262 0.822319 0.805948 0.065 Uiso 1 1 calc R U . . .
C20 C 0.47581(16) 0.37410(16) 0.61111(11) 0.0267(3) Uani 1 1 d . . . . .
H20A H 0.443537 0.388676 0.552036 0.040 Uiso 1 1 calc R U . . .
H20B H 0.498987 0.457803 0.626235 0.040 Uiso 1 1 calc R U . . .
H20C H 0.401631 0.348532 0.657912 0.040 Uiso 1 1 calc R U . . .
C21 C 0.7470(2) 0.2964(2) 0.50769(12) 0.0393(4) Uani 1 1 d . . . . .
H21A H 0.693797 0.331797 0.458186 0.059 Uiso 1 1 calc R U . . .
H21B H 0.821410 0.219965 0.487486 0.059 Uiso 1 1 calc R U . . .
H21C H 0.788508 0.368028 0.524827 0.059 Uiso 1 1 calc R U . . .
C22 C 0.57424(19) 0.10520(18) 0.55745(12) 0.0328(4) Uani 1 1 d . . . . .
H22A H 0.536904 0.141266 0.501583 0.049 Uiso 1 1 calc R U . . .
H22B H 0.501455 0.071421 0.601328 0.049 Uiso 1 1 calc R U . . .
H22C H 0.654385 0.030871 0.543452 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6840(2) 0.07705(19) 0.98623(11) 0.0363(4) Uani 1 1 d . . . . .
H23A H 0.703747 0.001233 1.031287 0.055 Uiso 1 1 calc R U . . .
H23B H 0.582549 0.108250 0.990547 0.055 Uiso 1 1 calc R U . . .
H23C H 0.726287 0.151510 0.997951 0.055 Uiso 1 1 calc R U . . .
C24 C 0.94047(17) -0.04015(18) 0.88345(11) 0.0306(4) Uani 1 1 d . . . . .
H24A H 0.947140 -0.094011 0.941257 0.046 Uiso 1 1 calc R U . . .
H24B H 0.986485 0.037022 0.881729 0.046 Uiso 1 1 calc R U . . .
H24C H 0.986455 -0.096694 0.833050 0.046 Uiso 1 1 calc R U . . .
C25 C 0.69550(19) -0.13711(16) 0.87658(12) 0.0320(4) Uani 1 1 d . . . . .
H25A H 0.713516 -0.191127 0.932890 0.048 Uiso 1 1 calc R U . . .
H25B H 0.745203 -0.188028 0.824251 0.048 Uiso 1 1 calc R U . . .
H25C H 0.594840 -0.117354 0.874589 0.048 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C2 2.0148(14) . ?
Rh1 B1 2.0277(15) . ?
Rh1 P1 2.3212(6) . ?
Rh1 P2 2.3246(6) . ?
Rh1 Cl1 2.4551(6) . ?
C1 C2 1.3445(19) . ?
C1 N1 1.4505(17) . ?
C1 C3 1.5138(18) . ?
P1 C23 1.8184(17) . ?
P1 C24 1.8232(17) . ?
P1 C25 1.8265(17) . ?
N1 B1 1.4296(19) . ?
N1 C16 1.4999(17) . ?
B1 C7 1.591(2) . ?
P2 C20 1.8157(16) . ?
P2 C22 1.8256(17) . ?
P2 C21 1.8295(18) . ?
C2 C5 1.5126(19) . ?
C7 C12 1.416(2) . ?
C7 C8 1.420(2) . ?
C6 C5 1.527(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C19 C16 1.534(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 C16 1.541(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 C16 1.531(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 C3 1.531(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C9 C10 1.388(2) . ?
C9 C8 1.395(2) . ?
C9 H9 0.9500 . ?
C8 C13 1.504(2) . ?
C10 C11 1.383(2) . ?
C10 C14 1.509(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 C11 1.399(2) . ?
C12 C15 1.512(2) . ?
C11 H11 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C2 Rh1 B1 76.05(6) . . ?
C2 Rh1 P1 87.46(4) . . ?
B1 Rh1 P1 96.04(4) . . ?
C2 Rh1 P2 94.39(4) . . ?
B1 Rh1 P2 98.13(4) . . ?
P1 Rh1 P2 165.744(15) . . ?
C2 Rh1 Cl1 163.31(4) . . ?
B1 Rh1 Cl1 120.49(5) . . ?
P1 Rh1 Cl1 88.418(18) . . ?
P2 Rh1 Cl1 85.787(17) . . ?
C2 C1 N1 113.98(11) . . ?
C2 C1 C3 123.05(12) . . ?
N1 C1 C3 122.15(12) . . ?
C23 P1 C24 101.46(9) . . ?
C23 P1 C25 101.37(9) . . ?
C24 P1 C25 101.42(8) . . ?
C23 P1 Rh1 120.87(6) . . ?
C24 P1 Rh1 119.62(5) . . ?
C25 P1 Rh1 109.09(6) . . ?
B1 N1 C1 109.40(11) . . ?
B1 N1 C16 127.32(12) . . ?
C1 N1 C16 123.14(11) . . ?
N1 B1 C7 127.18(12) . . ?
N1 B1 Rh1 116.11(10) . . ?
C7 B1 Rh1 115.84(10) . . ?
C20 P2 C22 102.29(8) . . ?
C20 P2 C21 102.86(9) . . ?
C22 P2 C21 100.41(9) . . ?
C20 P2 Rh1 115.74(6) . . ?
C22 P2 Rh1 108.37(6) . . ?
C21 P2 Rh1 124.17(6) . . ?
C1 C2 C5 123.37(12) . . ?
C1 C2 Rh1 119.16(10) . . ?
C5 C2 Rh1 117.34(10) . . ?
C12 C7 C8 117.06(13) . . ?
C12 C7 B1 117.76(12) . . ?
C8 C7 B1 125.00(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C5 C6 115.40(12) . . ?
C2 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
C2 C5 H5B 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C3 C4 112.19(12) . . ?
C1 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C1 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C10 C9 C8 122.42(15) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C8 C7 120.26(14) . . ?
C9 C8 C13 118.41(14) . . ?
C7 C8 C13 121.32(13) . . ?
C11 C10 C9 117.52(14) . . ?
C11 C10 C14 121.27(17) . . ?
C9 C10 C14 121.21(17) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 C7 120.64(14) . . ?
C11 C12 C15 116.40(14) . . ?
C7 C12 C15 122.95(13) . . ?
C10 C11 C12 122.07(15) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
N1 C16 C17 109.30(12) . . ?
N1 C16 C19 109.84(12) . . ?
C17 C16 C19 106.41(13) . . ?
N1 C16 C18 113.55(13) . . ?
C17 C16 C18 107.30(15) . . ?
C19 C16 C18 110.17(14) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C20 H20A 109.5 . . ?
P2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 H21A 109.5 . . ?
P2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P2 C22 H22A 109.5 . . ?
P2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23A 109.5 . . ?
P1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24A 109.5 . . ?
P1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C2 C1 N1 B1 -12.32(16) . . . . ?
C3 C1 N1 B1 157.58(12) . . . . ?
C2 C1 N1 C16 163.66(12) . . . . ?
C3 C1 N1 C16 -26.44(19) . . . . ?
C1 N1 B1 C7 -144.54(13) . . . . ?
C16 N1 B1 C7 39.7(2) . . . . ?
C1 N1 B1 Rh1 24.29(14) . . . . ?
C16 N1 B1 Rh1 -151.48(11) . . . . ?
N1 C1 C2 C5 170.89(12) . . . . ?
C3 C1 C2 C5 1.1(2) . . . . ?
N1 C1 C2 Rh1 -4.78(16) . . . . ?
C3 C1 C2 Rh1 -174.57(10) . . . . ?
N1 B1 C7 C12 59.20(19) . . . . ?
Rh1 B1 C7 C12 -109.65(13) . . . . ?
N1 B1 C7 C8 -125.87(16) . . . . ?
Rh1 B1 C7 C8 65.28(16) . . . . ?
C1 C2 C5 C6 138.55(15) . . . . ?
Rh1 C2 C5 C6 -45.71(16) . . . . ?
C2 C1 C3 C4 76.42(18) . . . . ?
N1 C1 C3 C4 -92.56(16) . . . . ?
C10 C9 C8 C7 -0.8(2) . . . . ?
C10 C9 C8 C13 178.40(15) . . . . ?
C12 C7 C8 C9 2.1(2) . . . . ?
B1 C7 C8 C9 -172.83(13) . . . . ?
C12 C7 C8 C13 -177.02(13) . . . . ?
B1 C7 C8 C13 8.0(2) . . . . ?
C8 C9 C10 C11 -1.0(2) . . . . ?
C8 C9 C10 C14 178.82(15) . . . . ?
C8 C7 C12 C11 -1.8(2) . . . . ?
B1 C7 C12 C11 173.58(13) . . . . ?
C8 C7 C12 C15 179.69(14) . . . . ?
B1 C7 C12 C15 -5.0(2) . . . . ?
C9 C10 C11 C12 1.4(2) . . . . ?
C14 C10 C11 C12 -178.43(15) . . . . ?
C7 C12 C11 C10 0.0(2) . . . . ?
C15 C12 C11 C10 178.63(15) . . . . ?
B1 N1 C16 C17 5.8(2) . . . . ?
C1 N1 C16 C17 -169.40(13) . . . . ?
B1 N1 C16 C19 122.23(15) . . . . ?
C1 N1 C16 C19 -53.01(17) . . . . ?
B1 N1 C16 C18 -113.92(17) . . . . ?
C1 N1 C16 C18 70.85(18) . . . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_test_a_CCDC12
_database_code_depnum_ccdc_archive 'CCDC 1997153'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H48 B Cl Fe N P2 Rh'
_chemical_formula_sum            'C31 H48 B Cl Fe N P2 Rh'
_chemical_formula_weight         701.66

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   11.621(3)
_cell_length_b                   38.859(7)
_cell_length_c                   14.802(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.837(7)
_cell_angle_gamma                90
_cell_volume                     6586(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9158
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.69
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             2912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    1.141
_shelx_estimated_absorpt_T_min   0.648
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 2.00 0.00 0.1900
-1.00 -2.00 0.00 0.1770
1.00 0.00 1.00 0.1540
-1.00 -2.00 -1.00 0.1460
0.00 1.00 1.00 0.0810
0.00 -1.00 0.00 0.0150
0.00 1.00 0.00 0.0530
-1.00 -2.00 1.00 0.1530
-1.00 -2.00 2.00 0.1230
-1.00 2.00 2.00 0.1350
0.00 -2.00 1.00 0.0430
0.00 2.00 -1.00 0.0440
0.00 -1.00 -2.00 0.0240
2.00 -2.00 -1.00 0.1800
-2.00 2.00 1.00 0.1930

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            163307
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.491
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13475
_reflns_number_gt                11892
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0112P)²+6.9917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13475
_refine_ls_number_parameters     709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0497
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.004
_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 0.77181(2) 0.42026(2) 0.75323(2) 0.01242(4) Uani 1 1 d . . . . .
C1 C 0.98497(16) 0.45499(5) 0.72294(12) 0.0125(4) Uani 1 1 d . . . . .
Fe1 Fe 1.19308(2) 0.42321(2) 0.63080(2) 0.01402(6) Uani 1 1 d . . . . .
P1 P 0.87705(5) 0.40183(2) 0.89174(3) 0.01645(11) Uani 1 1 d . . . . .
Cl1 Cl 0.58796(4) 0.39655(2) 0.78520(3) 0.02471(11) Uani 1 1 d . . . . .
N1 N 0.91855(14) 0.48322(4) 0.75299(10) 0.0136(3) Uani 1 1 d . . . . .
B1 B 0.80521(19) 0.47133(6) 0.76268(14) 0.0143(4) Uani 1 1 d . . . . .
N2 N 0.51182(14) 0.27090(4) 0.12517(11) 0.0170(3) Uani 1 1 d . . . . .
Rh2 Rh 0.36005(2) 0.33247(2) 0.12937(2) 0.01225(4) Uani 1 1 d . . . . .
C2 C 0.92950(16) 0.42492(5) 0.71927(12) 0.0139(4) Uani 1 1 d . . . . .
H2 H 0.966335 0.405083 0.699836 0.017 Uiso 1 1 calc R U . . .
Fe2 Fe 0.83917(2) 0.32902(2) 0.25500(2) 0.01319(6) Uani 1 1 d . . . . .
P2 P 0.69586(4) 0.41875(2) 0.60010(3) 0.01779(11) Uani 1 1 d . . . . .
Cl2 Cl 0.15875(4) 0.35404(2) 0.09980(3) 0.02213(11) Uani 1 1 d . . . . .
B2 B 0.3939(2) 0.28147(6) 0.12337(15) 0.0162(5) Uani 1 1 d . . . . .
P3 P 0.35342(5) 0.33652(2) 0.28306(3) 0.01700(11) Uani 1 1 d . . . . .
C3 C 0.69114(17) 0.49254(5) 0.77236(13) 0.0153(4) Uani 1 1 d . . . . .
P4 P 0.39421(5) 0.34888(2) -0.01356(3) 0.01871(11) Uani 1 1 d . . . . .
C4 C 0.64168(17) 0.49271(5) 0.85306(13) 0.0173(4) Uani 1 1 d . . . . .
C9 C 0.6987(2) 0.47401(6) 0.93797(14) 0.0276(5) Uani 1 1 d . . . . .
H9A H 0.685446 0.486782 0.992362 0.041 Uiso 1 1 calc R U . . .
H9B H 0.782760 0.472123 0.938023 0.041 Uiso 1 1 calc R U . . .
H9C H 0.664874 0.450926 0.938857 0.041 Uiso 1 1 calc R U . . .
C8 C 0.63183(17) 0.51140(5) 0.69669(13) 0.0173(4) Uani 1 1 d . . . . .
C7 C 0.52720(18) 0.52814(5) 0.70231(14) 0.0196(4) Uani 1 1 d . . . . .
H7 H 0.487652 0.540006 0.649968 0.024 Uiso 1 1 calc R U . . .
C6 C 0.47903(17) 0.52805(5) 0.78153(14) 0.0191(4) Uani 1 1 d . . . . .
C5 C 0.53897(18) 0.51042(5) 0.85647(14) 0.0199(4) Uani 1 1 d . . . . .
H5 H 0.508600 0.510480 0.912119 0.024 Uiso 1 1 calc R U . . .
C10 C 0.36658(19) 0.54677(6) 0.78657(16) 0.0287(5) Uani 1 1 d . . . . .
H10A H 0.351689 0.546264 0.849759 0.043 Uiso 1 1 calc R U . . .
H10B H 0.302022 0.535497 0.746072 0.043 Uiso 1 1 calc R U . . .
H10C H 0.372990 0.570701 0.767166 0.043 Uiso 1 1 calc R U . . .
C11 C 0.68227(19) 0.51635(6) 0.61000(14) 0.0247(5) Uani 1 1 d . . . . .
H11A H 0.621222 0.512441 0.556553 0.037 Uiso 1 1 calc R U . . .
H11B H 0.746122 0.499951 0.609078 0.037 Uiso 1 1 calc R U . . .
H11C H 0.712171 0.539877 0.608146 0.037 Uiso 1 1 calc R U . . .
C12 C 0.97146(18) 0.51812(5) 0.77666(14) 0.0189(4) Uani 1 1 d . . . . .
C13 C 1.07871(18) 0.51439(6) 0.85220(15) 0.0249(5) Uani 1 1 d . . . . .
H13A H 1.112520 0.537145 0.868176 0.037 Uiso 1 1 calc R U . . .
H13B H 1.136808 0.499747 0.830234 0.037 Uiso 1 1 calc R U . . .
H13C H 1.055373 0.503894 0.906503 0.037 Uiso 1 1 calc R U . . .
C14 C 1.0039(2) 0.53601(5) 0.69204(15) 0.0261(5) Uani 1 1 d . . . . .
H14A H 1.020560 0.560342 0.705915 0.039 Uiso 1 1 calc R U . . .
H14B H 0.938588 0.534134 0.640744 0.039 Uiso 1 1 calc R U . . .
H14C H 1.073145 0.524967 0.675414 0.039 Uiso 1 1 calc R U . . .
C15 C 0.88556(18) 0.54155(5) 0.81543(15) 0.0224(5) Uani 1 1 d . . . . .
H15A H 0.924013 0.563382 0.835238 0.034 Uiso 1 1 calc R U . . .
H15B H 0.860287 0.530263 0.867920 0.034 Uiso 1 1 calc R U . . .
H15C H 0.817477 0.545992 0.767906 0.034 Uiso 1 1 calc R U . . .
C16 C 1.10294(16) 0.45875(5) 0.69762(13) 0.0136(4) Uani 1 1 d . . . . .
C19 C 1.25733(19) 0.47170(5) 0.62250(15) 0.0234(5) Uani 1 1 d . . . . .
H19 H 1.300649 0.479850 0.577923 0.028 Uiso 1 1 calc R U . . .
C18 C 1.30490(18) 0.45673(5) 0.70813(14) 0.0208(4) Uani 1 1 d . . . . .
H18 H 1.385374 0.452885 0.730825 0.025 Uiso 1 1 calc R U . . .
C17 C 1.21045(17) 0.44853(5) 0.75380(13) 0.0156(4) Uani 1 1 d . . . . .
H17 H 1.217411 0.437939 0.812332 0.019 Uiso 1 1 calc R U . . .
C21 C 1.2729(2) 0.39280(6) 0.54751(17) 0.0336(6) Uani 1 1 d . . . . .
H21 H 1.337344 0.399146 0.519289 0.040 Uiso 1 1 calc R U . . .
C20 C 1.13310(18) 0.47244(5) 0.61476(14) 0.0189(4) Uani 1 1 d . . . . .
H20 H 1.079596 0.480608 0.563468 0.023 Uiso 1 1 calc R U . . .
C23 C 1.1651(2) 0.37216(5) 0.65072(15) 0.0255(5) Uani 1 1 d . . . . .
H23 H 1.143751 0.362354 0.704276 0.031 Uiso 1 1 calc R U . . .
C22 C 1.2802(2) 0.37767(6) 0.63512(17) 0.0333(6) Uani 1 1 d . . . . .
H22 H 1.349971 0.372204 0.676128 0.040 Uiso 1 1 calc R U . . .
C24 C 1.08709(18) 0.38379(5) 0.57256(14) 0.0208(4) Uani 1 1 d . . . . .
H24 H 1.004255 0.382919 0.564359 0.025 Uiso 1 1 calc R U . . .
C25 C 1.1538(2) 0.39691(6) 0.50887(14) 0.0259(5) Uani 1 1 d . . . . .
H25 H 1.123983 0.406691 0.450759 0.031 Uiso 1 1 calc R U . . .
C26 C 0.77541(19) 0.43481(6) 0.51253(14) 0.0223(4) Uani 1 1 d . . . . .
H26A H 0.736742 0.426927 0.452022 0.033 Uiso 1 1 calc R U . . .
H26B H 0.855710 0.426097 0.524684 0.033 Uiso 1 1 calc R U . . .
H26C H 0.776467 0.460022 0.513889 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6832(2) 0.37312(6) 0.57304(16) 0.0369(6) Uani 1 1 d . . . . .
H27A H 0.652037 0.370181 0.507681 0.055 Uiso 1 1 calc R U . . .
H27B H 0.630303 0.362258 0.609521 0.055 Uiso 1 1 calc R U . . .
H27C H 0.760349 0.362315 0.587347 0.055 Uiso 1 1 calc R U . . .
C28 C 0.54779(19) 0.43418(7) 0.56329(15) 0.0345(6) Uani 1 1 d . . . . .
H28A H 0.520497 0.427326 0.499517 0.052 Uiso 1 1 calc R U . . .
H28B H 0.546501 0.459333 0.567997 0.052 Uiso 1 1 calc R U . . .
H28C H 0.496455 0.424229 0.602486 0.052 Uiso 1 1 calc R U . . .
C29 C 1.00583(18) 0.42474(6) 0.94732(14) 0.0226(5) Uani 1 1 d . . . . .
H29A H 1.050425 0.410062 0.994643 0.034 Uiso 1 1 calc R U . . .
H29B H 0.982111 0.445794 0.975614 0.034 Uiso 1 1 calc R U . . .
H29C H 1.054536 0.430733 0.901739 0.034 Uiso 1 1 calc R U . . .
C30 C 0.9333(2) 0.35965(5) 0.86751(15) 0.0269(5) Uani 1 1 d . . . . .
H30A H 0.977189 0.349841 0.924076 0.040 Uiso 1 1 calc R U . . .
H30B H 0.984924 0.362005 0.821995 0.040 Uiso 1 1 calc R U . . .
H30C H 0.868018 0.344414 0.843444 0.040 Uiso 1 1 calc R U . . .
C31 C 0.8057(2) 0.39092(6) 0.98847(14) 0.0266(5) Uani 1 1 d . . . . .
H31A H 0.859062 0.377259 1.032959 0.040 Uiso 1 1 calc R U . . .
H31B H 0.734908 0.377550 0.966655 0.040 Uiso 1 1 calc R U . . .
H31C H 0.784802 0.412093 1.017803 0.040 Uiso 1 1 calc R U . . .
C32 C 0.58961(16) 0.29948(5) 0.15386(13) 0.0142(4) Uani 1 1 d . . . . .
C33 C 0.53360(16) 0.32925(5) 0.15885(12) 0.0144(4) Uani 1 1 d . . . . .
H33 H 0.577669 0.349439 0.176948 0.017 Uiso 1 1 calc R U . . .
C34 C 0.28197(17) 0.25858(5) 0.12821(14) 0.0178(4) Uani 1 1 d . . . . .
C35 C 0.18476(18) 0.25708(5) 0.05638(14) 0.0191(4) Uani 1 1 d . . . . .
C36 C 0.08705(18) 0.23759(5) 0.06638(15) 0.0236(5) Uani 1 1 d . . . . .
H36 H 0.022749 0.236911 0.017235 0.028 Uiso 1 1 calc R U . . .
C37 C 0.08036(19) 0.21917(5) 0.14551(16) 0.0249(5) Uani 1 1 d . . . . .
C38 C 0.17530(19) 0.22054(5) 0.21599(16) 0.0258(5) Uani 1 1 d . . . . .
H38 H 0.172516 0.208136 0.270878 0.031 Uiso 1 1 calc R U . . .
C39 C 0.27499(18) 0.23963(5) 0.20868(15) 0.0223(5) Uani 1 1 d . . . . .
C40 C 0.18405(18) 0.27627(6) -0.03211(14) 0.0241(5) Uani 1 1 d . . . . .
H40A H 0.129414 0.265155 -0.081213 0.036 Uiso 1 1 calc R U . . .
H40B H 0.262689 0.276038 -0.047694 0.036 Uiso 1 1 calc R U . . .
H40C H 0.159590 0.300116 -0.025004 0.036 Uiso 1 1 calc R U . . .
C41 C -0.0273(2) 0.19863(6) 0.15504(18) 0.0336(6) Uani 1 1 d . . . . .
H41A H -0.004514 0.178214 0.192746 0.050 Uiso 1 1 calc R U . . .
H41B H -0.067199 0.191478 0.094198 0.050 Uiso 1 1 calc R U . . .
H41C H -0.080029 0.212863 0.184340 0.050 Uiso 1 1 calc R U . . .
C42 C 0.3754(2) 0.23798(6) 0.28846(16) 0.0317(5) Uani 1 1 d . . . . .
H42A H 0.346277 0.242341 0.345738 0.048 Uiso 1 1 calc R U . . .
H42B H 0.433717 0.255438 0.280447 0.048 Uiso 1 1 calc R U . . .
H42C H 0.411323 0.215109 0.290850 0.048 Uiso 1 1 calc R U . . .
C43 C 0.55480(19) 0.23706(5) 0.09381(17) 0.0272(5) Uani 1 1 d . . . . .
C44 C 0.6268(2) 0.21692(6) 0.1725(2) 0.0444(7) Uani 1 1 d . . . . .
H44A H 0.646558 0.194272 0.150370 0.067 Uiso 1 1 calc R U . . .
H44B H 0.581333 0.214010 0.221986 0.067 Uiso 1 1 calc R U . . .
H44C H 0.698781 0.229571 0.195710 0.067 Uiso 1 1 calc R U . . .
C45 C 0.4513(2) 0.21443(6) 0.05173(19) 0.0373(6) Uani 1 1 d . . . . .
H45A H 0.480498 0.193204 0.027906 0.056 Uiso 1 1 calc R U . . .
H45B H 0.402845 0.226907 0.001598 0.056 Uiso 1 1 calc R U . . .
H45C H 0.404505 0.208713 0.098804 0.056 Uiso 1 1 calc R U . . .
C46 C 0.6279(2) 0.24313(7) 0.01842(19) 0.0405(7) Uani 1 1 d . . . . .
H46A H 0.653150 0.220948 -0.002924 0.061 Uiso 1 1 calc R U . . .
H46B H 0.696569 0.257007 0.042897 0.061 Uiso 1 1 calc R U . . .
H46C H 0.580712 0.255308 -0.032954 0.061 Uiso 1 1 calc R U . . .
C47 C 0.71800(16) 0.29534(5) 0.18213(13) 0.0143(4) Uani 1 1 d . . . . .
C48 C 0.80532(17) 0.30521(5) 0.12981(14) 0.0195(4) Uani 1 1 d . . . . .
H48 H 0.791044 0.316474 0.072013 0.023 Uiso 1 1 calc R U . . .
C49 C 0.91675(18) 0.29546(5) 0.17810(16) 0.0250(5) Uani 1 1 d . . . . .
H49 H 0.989371 0.298723 0.158001 0.030 Uiso 1 1 calc R U . . .
C50 C 0.90033(19) 0.28004(5) 0.26149(16) 0.0264(5) Uani 1 1 d . . . . .
H50 H 0.960092 0.270972 0.307130 0.032 Uiso 1 1 calc R U . . .
C51 C 0.77875(18) 0.28045(5) 0.26519(15) 0.0209(4) Uani 1 1 d . . . . .
H51 H 0.743781 0.272212 0.314536 0.025 Uiso 1 1 calc R U . . .
C52 C 0.94557(19) 0.37096(5) 0.26838(16) 0.0248(5) Uani 1 1 d . . . . .
H52 H 1.008372 0.374854 0.236131 0.030 Uiso 1 1 calc R U . . .
C53 C 0.82694(19) 0.38132(5) 0.23953(15) 0.0220(4) Uani 1 1 d . . . . .
H53 H 0.796659 0.393256 0.184587 0.026 Uiso 1 1 calc R U . . .
C54 C 0.76260(18) 0.37055(5) 0.30778(14) 0.0188(4) Uani 1 1 d . . . . .
H54 H 0.681526 0.374171 0.306697 0.023 Uiso 1 1 calc R U . . .
C55 C 0.83998(19) 0.35348(6) 0.37777(14) 0.0226(5) Uani 1 1 d . . . . .
H55 H 0.819876 0.343502 0.431569 0.027 Uiso 1 1 calc R U . . .
C56 C 0.95272(19) 0.35390(6) 0.35342(15) 0.0256(5) Uani 1 1 d . . . . .
H56 H 1.021446 0.344331 0.388364 0.031 Uiso 1 1 calc R U . . .
C57 C 0.22968(19) 0.31901(6) 0.32753(15) 0.0282(5) Uani 1 1 d . . . . .
H57A H 0.232024 0.326960 0.390653 0.042 Uiso 1 1 calc R U . . .
H57B H 0.233088 0.293820 0.326614 0.042 Uiso 1 1 calc R U . . .
H57C H 0.157036 0.326800 0.289358 0.042 Uiso 1 1 calc R U . . .
C58 C 0.47786(19) 0.32450(6) 0.36976(14) 0.0282(5) Uani 1 1 d . . . . .
H58A H 0.465268 0.332678 0.429942 0.042 Uiso 1 1 calc R U . . .
H58B H 0.549011 0.334967 0.354822 0.042 Uiso 1 1 calc R U . . .
H58C H 0.486195 0.299404 0.371133 0.042 Uiso 1 1 calc R U . . .
C59 C 0.3419(2) 0.38256(6) 0.30335(16) 0.0346(6) Uani 1 1 d . . . . .
H59A H 0.338180 0.386545 0.368160 0.052 Uiso 1 1 calc R U . . .
H59B H 0.270954 0.391544 0.265267 0.052 Uiso 1 1 calc R U . . .
H59C H 0.410327 0.394330 0.287521 0.052 Uiso 1 1 calc R U . . .
C60 C 0.2727(2) 0.35783(7) -0.10570(15) 0.0325(6) Uani 1 1 d . . . . .
H60A H 0.300680 0.371318 -0.153550 0.049 Uiso 1 1 calc R U . . .
H60B H 0.212671 0.370887 -0.081372 0.049 Uiso 1 1 calc R U . . .
H60C H 0.239502 0.336095 -0.131770 0.049 Uiso 1 1 calc R U . . .
C61 C 0.4612(2) 0.39131(6) 0.00363(15) 0.0286(5) Uani 1 1 d . . . . .
H61A H 0.475762 0.400320 -0.055235 0.043 Uiso 1 1 calc R U . . .
H61B H 0.535347 0.389523 0.046357 0.043 Uiso 1 1 calc R U . . .
H61C H 0.408647 0.406910 0.029006 0.043 Uiso 1 1 calc R U . . .
C62 C 0.4929(2) 0.32525(6) -0.07354(15) 0.0279(5) Uani 1 1 d . . . . .
H62A H 0.512899 0.339466 -0.123317 0.042 Uiso 1 1 calc R U . . .
H62B H 0.454922 0.304035 -0.099059 0.042 Uiso 1 1 calc R U . . .
H62C H 0.564223 0.319498 -0.030614 0.042 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C2 1.9896(19) . ?
Rh1 B1 2.023(2) . ?
Rh1 P2 2.2883(7) . ?
Rh1 P1 2.3141(7) . ?
Rh1 Cl1 2.4459(7) . ?
C1 C2 1.331(3) . ?
C1 N1 1.454(2) . ?
C1 C16 1.489(3) . ?
Fe1 C22 2.034(2) . ?
Fe1 C20 2.036(2) . ?
Fe1 C19 2.038(2) . ?
Fe1 C23 2.040(2) . ?
Fe1 C21 2.042(2) . ?
Fe1 C18 2.046(2) . ?
Fe1 C17 2.0489(19) . ?
Fe1 C25 2.056(2) . ?
Fe1 C24 2.060(2) . ?
Fe1 C16 2.0825(19) . ?
P1 C29 1.813(2) . ?
P1 C30 1.823(2) . ?
P1 C31 1.823(2) . ?
N1 B1 1.426(3) . ?
N1 C12 1.505(2) . ?
B1 C3 1.588(3) . ?
N2 B2 1.426(3) . ?
N2 C32 1.449(2) . ?
N2 C43 1.508(3) . ?
Rh2 C33 1.9932(19) . ?
Rh2 B2 2.025(2) . ?
Rh2 P3 2.2948(8) . ?
Rh2 P4 2.3081(7) . ?
Rh2 Cl2 2.4528(7) . ?
C2 H2 0.9500 . ?
Fe2 C50 2.028(2) . ?
Fe2 C51 2.028(2) . ?
Fe2 C52 2.035(2) . ?
Fe2 C56 2.035(2) . ?
Fe2 C49 2.039(2) . ?
Fe2 C53 2.047(2) . ?
Fe2 C48 2.048(2) . ?
Fe2 C55 2.049(2) . ?
Fe2 C54 2.060(2) . ?
Fe2 C47 2.0832(19) . ?
P2 C28 1.816(2) . ?
P2 C27 1.818(2) . ?
P2 C26 1.826(2) . ?
B2 C34 1.588(3) . ?
P3 C57 1.813(2) . ?
P3 C58 1.823(2) . ?
P3 C59 1.823(2) . ?
C3 C4 1.411(3) . ?
C3 C8 1.415(3) . ?
P4 C62 1.815(2) . ?
P4 C60 1.821(2) . ?
P4 C61 1.823(2) . ?
C4 C5 1.386(3) . ?
C4 C9 1.504(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 C7 1.394(3) . ?
C8 C11 1.511(3) . ?
C7 C6 1.383(3) . ?
C7 H7 0.9500 . ?
C6 C5 1.386(3) . ?
C6 C10 1.509(3) . ?
C5 H5 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.532(3) . ?
C12 C15 1.533(3) . ?
C12 C14 1.535(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.434(3) . ?
C16 C20 1.434(3) . ?
C19 C18 1.418(3) . ?
C19 C20 1.429(3) . ?
C19 H19 0.9500 . ?
C18 C17 1.420(3) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C21 C22 1.413(4) . ?
C21 C25 1.414(3) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?
C23 C22 1.412(3) . ?
C23 C24 1.416(3) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.414(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.336(3) . ?
C32 C47 1.488(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.414(3) . ?
C34 C39 1.415(3) . ?
C35 C36 1.394(3) . ?
C35 C40 1.506(3) . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(3) . ?
C37 C41 1.511(3) . ?
C38 C39 1.395(3) . ?
C38 H38 0.9500 . ?
C39 C42 1.513(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.529(3) . ?
C43 C46 1.532(3) . ?
C43 C45 1.533(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.430(3) . ?
C47 C51 1.431(3) . ?
C48 C49 1.419(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.414(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.423(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C56 1.412(3) . ?
C52 C53 1.430(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.419(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.415(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.417(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
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 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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
C2 Rh1 B1 75.75(8) . . ?
C2 Rh1 P2 88.17(6) . . ?
B1 Rh1 P2 97.51(6) . . ?
C2 Rh1 P1 83.21(6) . . ?
B1 Rh1 P1 100.15(6) . . ?
P2 Rh1 P1 157.76(2) . . ?
C2 Rh1 Cl1 162.92(6) . . ?
B1 Rh1 Cl1 121.32(7) . . ?
P2 Rh1 Cl1 88.86(2) . . ?
P1 Rh1 Cl1 93.38(2) . . ?
C2 C1 N1 113.33(17) . . ?
C2 C1 C16 122.44(17) . . ?
N1 C1 C16 124.23(16) . . ?
C22 Fe1 C20 168.41(10) . . ?
C22 Fe1 C19 128.36(10) . . ?
C20 Fe1 C19 41.06(8) . . ?
C22 Fe1 C23 40.55(10) . . ?
C20 Fe1 C23 150.56(9) . . ?
C19 Fe1 C23 167.64(9) . . ?
C22 Fe1 C21 40.57(10) . . ?
C20 Fe1 C21 130.95(10) . . ?
C19 Fe1 C21 106.85(9) . . ?
C23 Fe1 C21 67.93(10) . . ?
C22 Fe1 C18 105.72(9) . . ?
C20 Fe1 C18 68.85(8) . . ?
C19 Fe1 C18 40.63(9) . . ?
C23 Fe1 C18 129.78(9) . . ?
C21 Fe1 C18 113.30(9) . . ?
C22 Fe1 C17 114.63(9) . . ?
C20 Fe1 C17 68.42(8) . . ?
C19 Fe1 C17 68.17(8) . . ?
C23 Fe1 C17 109.42(8) . . ?
C21 Fe1 C17 145.95(9) . . ?
C18 Fe1 C17 40.58(8) . . ?
C22 Fe1 C25 68.28(9) . . ?
C20 Fe1 C25 110.15(9) . . ?
C19 Fe1 C25 115.81(9) . . ?
C23 Fe1 C25 68.07(9) . . ?
C21 Fe1 C25 40.37(9) . . ?
C18 Fe1 C25 146.30(9) . . ?
C17 Fe1 C25 172.71(9) . . ?
C22 Fe1 C24 67.98(9) . . ?
C20 Fe1 C24 118.79(9) . . ?
C19 Fe1 C24 149.45(9) . . ?
C23 Fe1 C24 40.42(8) . . ?
C21 Fe1 C24 67.53(9) . . ?
C18 Fe1 C24 169.91(9) . . ?
C17 Fe1 C24 133.63(8) . . ?
C25 Fe1 C24 40.17(8) . . ?
C22 Fe1 C16 148.21(9) . . ?
C20 Fe1 C16 40.74(7) . . ?
C19 Fe1 C16 68.57(8) . . ?
C23 Fe1 C16 118.09(9) . . ?
C21 Fe1 C16 171.13(9) . . ?
C18 Fe1 C16 68.59(8) . . ?
C17 Fe1 C16 40.60(7) . . ?
C25 Fe1 C16 133.80(9) . . ?
C24 Fe1 C16 112.25(8) . . ?
C29 P1 C30 103.58(11) . . ?
C29 P1 C31 102.04(10) . . ?
C30 P1 C31 99.90(11) . . ?
C29 P1 Rh1 121.35(7) . . ?
C30 P1 Rh1 104.89(7) . . ?
C31 P1 Rh1 121.69(8) . . ?
B1 N1 C1 109.51(15) . . ?
B1 N1 C12 128.03(16) . . ?
C1 N1 C12 122.26(15) . . ?
N1 B1 C3 129.83(18) . . ?
N1 B1 Rh1 118.73(14) . . ?
C3 B1 Rh1 111.24(14) . . ?
B2 N2 C32 109.50(16) . . ?
B2 N2 C43 127.82(16) . . ?
C32 N2 C43 122.40(16) . . ?
C33 Rh2 B2 75.59(8) . . ?
C33 Rh2 P3 89.50(6) . . ?
B2 Rh2 P3 98.64(6) . . ?
C33 Rh2 P4 83.80(6) . . ?
B2 Rh2 P4 99.49(7) . . ?
P3 Rh2 P4 158.43(2) . . ?
C33 Rh2 Cl2 163.53(6) . . ?
B2 Rh2 Cl2 120.88(7) . . ?
P3 Rh2 Cl2 87.76(2) . . ?
P4 Rh2 Cl2 92.88(2) . . ?
C1 C2 Rh1 122.03(14) . . ?
C1 C2 H2 119.0 . . ?
Rh1 C2 H2 119.0 . . ?
C50 Fe2 C51 41.08(9) . . ?
C50 Fe2 C52 123.01(9) . . ?
C51 Fe2 C52 161.86(9) . . ?
C50 Fe2 C56 103.46(9) . . ?
C51 Fe2 C56 125.39(9) . . ?
C52 Fe2 C56 40.61(9) . . ?
C50 Fe2 C49 40.68(9) . . ?
C51 Fe2 C49 68.79(9) . . ?
C52 Fe2 C49 104.31(9) . . ?
C56 Fe2 C49 114.13(9) . . ?
C50 Fe2 C53 162.53(9) . . ?
C51 Fe2 C53 156.02(9) . . ?
C52 Fe2 C53 41.00(9) . . ?
C56 Fe2 C53 68.45(9) . . ?
C49 Fe2 C53 126.95(9) . . ?
C50 Fe2 C48 68.32(9) . . ?
C51 Fe2 C48 68.38(9) . . ?
C52 Fe2 C48 118.00(9) . . ?
C56 Fe2 C48 149.66(9) . . ?
C49 Fe2 C48 40.64(8) . . ?
C53 Fe2 C48 110.38(9) . . ?
C50 Fe2 C55 116.40(9) . . ?
C51 Fe2 C55 108.35(9) . . ?
C52 Fe2 C55 68.38(9) . . ?
C56 Fe2 C55 40.60(9) . . ?
C49 Fe2 C55 148.86(9) . . ?
C53 Fe2 C55 68.20(9) . . ?
C48 Fe2 C55 169.35(8) . . ?
C50 Fe2 C54 152.58(9) . . ?
C51 Fe2 C54 121.55(9) . . ?
C52 Fe2 C54 68.30(8) . . ?
C56 Fe2 C54 68.01(8) . . ?
C49 Fe2 C54 166.73(9) . . ?
C53 Fe2 C54 40.41(8) . . ?
C48 Fe2 C54 131.94(8) . . ?
C55 Fe2 C54 40.29(8) . . ?
C50 Fe2 C47 68.62(8) . . ?
C51 Fe2 C47 40.72(8) . . ?
C52 Fe2 C47 154.07(9) . . ?
C56 Fe2 C47 165.31(9) . . ?
C49 Fe2 C47 68.50(8) . . ?
C53 Fe2 C47 122.54(8) . . ?
C48 Fe2 C47 40.49(8) . . ?
C55 Fe2 C47 130.60(8) . . ?
C54 Fe2 C47 113.02(8) . . ?
C28 P2 C27 102.66(13) . . ?
C28 P2 C26 104.05(10) . . ?
C27 P2 C26 102.05(11) . . ?
C28 P2 Rh1 118.30(8) . . ?
C27 P2 Rh1 104.26(8) . . ?
C26 P2 Rh1 122.55(7) . . ?
N2 B2 C34 129.02(18) . . ?
N2 B2 Rh2 118.33(15) . . ?
C34 B2 Rh2 112.29(14) . . ?
C57 P3 C58 103.37(10) . . ?
C57 P3 C59 102.90(12) . . ?
C58 P3 C59 101.96(11) . . ?
C57 P3 Rh2 119.82(8) . . ?
C58 P3 Rh2 121.57(8) . . ?
C59 P3 Rh2 104.27(8) . . ?
C4 C3 C8 116.98(18) . . ?
C4 C3 B1 123.08(17) . . ?
C8 C3 B1 119.90(17) . . ?
C62 P4 C60 101.77(11) . . ?
C62 P4 C61 103.60(11) . . ?
C60 P4 C61 100.95(11) . . ?
C62 P4 Rh2 122.04(8) . . ?
C60 P4 Rh2 120.44(8) . . ?
C61 P4 Rh2 104.97(7) . . ?
C5 C4 C3 120.72(18) . . ?
C5 C4 C9 117.93(18) . . ?
C3 C4 C9 121.35(18) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 C3 120.41(18) . . ?
C7 C8 C11 117.39(18) . . ?
C3 C8 C11 122.06(18) . . ?
C6 C7 C8 122.20(18) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C6 C5 117.33(18) . . ?
C7 C6 C10 121.35(19) . . ?
C5 C6 C10 121.32(19) . . ?
C6 C5 C4 122.31(19) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 109.49(16) . . ?
N1 C12 C15 110.85(16) . . ?
C13 C12 C15 106.46(17) . . ?
N1 C12 C14 111.44(16) . . ?
C13 C12 C14 110.86(18) . . ?
C15 C12 C14 107.62(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C20 106.43(17) . . ?
C17 C16 C1 125.12(17) . . ?
C20 C16 C1 128.45(17) . . ?
C17 C16 Fe1 68.44(11) . . ?
C20 C16 Fe1 67.89(11) . . ?
C1 C16 Fe1 127.87(13) . . ?
C18 C19 C20 108.31(18) . . ?
C18 C19 Fe1 69.98(12) . . ?
C20 C19 Fe1 69.38(11) . . ?
C18 C19 H19 125.8 . . ?
C20 C19 H19 125.8 . . ?
Fe1 C19 H19 126.4 . . ?
C19 C18 C17 107.62(18) . . ?
C19 C18 Fe1 69.39(12) . . ?
C17 C18 Fe1 69.81(11) . . ?
C19 C18 H18 126.2 . . ?
C17 C18 H18 126.2 . . ?
Fe1 C18 H18 126.2 . . ?
C18 C17 C16 109.23(18) . . ?
C18 C17 Fe1 69.61(11) . . ?
C16 C17 Fe1 70.96(11) . . ?
C18 C17 H17 125.4 . . ?
C16 C17 H17 125.4 . . ?
Fe1 C17 H17 125.6 . . ?
C22 C21 C25 108.6(2) . . ?
C22 C21 Fe1 69.44(12) . . ?
C25 C21 Fe1 70.38(12) . . ?
C22 C21 H21 125.7 . . ?
C25 C21 H21 125.7 . . ?
Fe1 C21 H21 126.1 . . ?
C19 C20 C16 108.37(18) . . ?
C19 C20 Fe1 69.56(12) . . ?
C16 C20 Fe1 71.37(11) . . ?
C19 C20 H20 125.8 . . ?
C16 C20 H20 125.8 . . ?
Fe1 C20 H20 124.8 . . ?
C22 C23 C24 108.1(2) . . ?
C22 C23 Fe1 69.51(13) . . ?
C24 C23 Fe1 70.56(12) . . ?
C22 C23 H23 126.0 . . ?
C24 C23 H23 126.0 . . ?
Fe1 C23 H23 125.5 . . ?
C23 C22 C21 107.7(2) . . ?
C23 C22 Fe1 69.94(12) . . ?
C21 C22 Fe1 70.00(13) . . ?
C23 C22 H22 126.2 . . ?
C21 C22 H22 126.2 . . ?
Fe1 C22 H22 125.5 . . ?
C25 C24 C23 108.2(2) . . ?
C25 C24 Fe1 69.77(12) . . ?
C23 C24 Fe1 69.02(12) . . ?
C25 C24 H24 125.9 . . ?
C23 C24 H24 125.9 . . ?
Fe1 C24 H24 126.9 . . ?
C24 C25 C21 107.5(2) . . ?
C24 C25 Fe1 70.06(11) . . ?
C21 C25 Fe1 69.25(12) . . ?
C24 C25 H25 126.3 . . ?
C21 C25 H25 126.3 . . ?
Fe1 C25 H25 126.0 . . ?
P2 C26 H26A 109.5 . . ?
P2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P2 C27 H27A 109.5 . . ?
P2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P1 C29 H29A 109.5 . . ?
P1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P1 C30 H30A 109.5 . . ?
P1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P1 C31 H31A 109.5 . . ?
P1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N2 113.24(17) . . ?
C33 C32 C47 123.57(17) . . ?
N2 C32 C47 123.02(16) . . ?
C32 C33 Rh2 121.79(14) . . ?
C32 C33 H33 119.1 . . ?
Rh2 C33 H33 119.1 . . ?
C35 C34 C39 117.28(18) . . ?
C35 C34 B2 123.00(18) . . ?
C39 C34 B2 119.68(17) . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 C40 118.55(18) . . ?
C34 C35 C40 121.23(18) . . ?
C37 C36 C35 122.3(2) . . ?
C37 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C38 C37 C36 117.7(2) . . ?
C38 C37 C41 121.1(2) . . ?
C36 C37 C41 121.2(2) . . ?
C37 C38 C39 121.8(2) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C34 120.7(2) . . ?
C38 C39 C42 117.2(2) . . ?
C34 C39 C42 122.11(19) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C43 C44 112.25(19) . . ?
N2 C43 C46 110.12(18) . . ?
C44 C43 C46 109.5(2) . . ?
N2 C43 C45 110.31(17) . . ?
C44 C43 C45 107.8(2) . . ?
C46 C43 C45 106.6(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C51 106.39(17) . . ?
C48 C47 C32 126.08(18) . . ?
C51 C47 C32 127.52(18) . . ?
C48 C47 Fe2 68.45(11) . . ?
C51 C47 Fe2 67.59(11) . . ?
C32 C47 Fe2 129.36(13) . . ?
C49 C48 C47 109.05(19) . . ?
C49 C48 Fe2 69.34(11) . . ?
C47 C48 Fe2 71.07(11) . . ?
C49 C48 H48 125.5 . . ?
C47 C48 H48 125.5 . . ?
Fe2 C48 H48 125.7 . . ?
C50 C49 C48 107.76(19) . . ?
C50 C49 Fe2 69.24(12) . . ?
C48 C49 Fe2 70.02(11) . . ?
C50 C49 H49 126.1 . . ?
C48 C49 H49 126.1 . . ?
Fe2 C49 H49 126.2 . . ?
C49 C50 C51 108.16(19) . . ?
C49 C50 Fe2 70.08(12) . . ?
C51 C50 Fe2 69.46(11) . . ?
C49 C50 H50 125.9 . . ?
C51 C50 H50 125.9 . . ?
Fe2 C50 H50 126.1 . . ?
C50 C51 C47 108.58(19) . . ?
C50 C51 Fe2 69.46(12) . . ?
C47 C51 Fe2 71.70(11) . . ?
C50 C51 H51 125.7 . . ?
C47 C51 H51 125.7 . . ?
Fe2 C51 H51 124.7 . . ?
C56 C52 C53 107.78(19) . . ?
C56 C52 Fe2 69.70(12) . . ?
C53 C52 Fe2 69.97(12) . . ?
C56 C52 H52 126.1 . . ?
C53 C52 H52 126.1 . . ?
Fe2 C52 H52 125.8 . . ?
C54 C53 C52 107.62(19) . . ?
C54 C53 Fe2 70.27(11) . . ?
C52 C53 Fe2 69.03(11) . . ?
C54 C53 H53 126.2 . . ?
C52 C53 H53 126.2 . . ?
Fe2 C53 H53 126.1 . . ?
C55 C54 C53 108.26(19) . . ?
C55 C54 Fe2 69.45(11) . . ?
C53 C54 Fe2 69.31(11) . . ?
C55 C54 H54 125.9 . . ?
C53 C54 H54 125.9 . . ?
Fe2 C54 H54 126.9 . . ?
C54 C55 C56 107.92(19) . . ?
C54 C55 Fe2 70.26(11) . . ?
C56 C55 Fe2 69.16(11) . . ?
C54 C55 H55 126.0 . . ?
C56 C55 H55 126.0 . . ?
Fe2 C55 H55 126.1 . . ?
C52 C56 C55 108.42(19) . . ?
C52 C56 Fe2 69.68(12) . . ?
C55 C56 Fe2 70.25(12) . . ?
C52 C56 H56 125.8 . . ?
C55 C56 H56 125.8 . . ?
Fe2 C56 H56 125.9 . . ?
P3 C57 H57A 109.5 . . ?
P3 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
P3 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
P3 C58 H58A 109.5 . . ?
P3 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
P3 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
P3 C59 H59A 109.5 . . ?
P3 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
P3 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
P4 C60 H60A 109.5 . . ?
P4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
P4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
P4 C61 H61A 109.5 . . ?
P4 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
P4 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
P4 C62 H62A 109.5 . . ?
P4 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
P4 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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
C2 C1 N1 B1 -5.3(2) . . . . ?
C16 C1 N1 B1 174.18(17) . . . . ?
C2 C1 N1 C12 169.95(17) . . . . ?
C16 C1 N1 C12 -10.6(3) . . . . ?
C1 N1 B1 C3 -165.30(18) . . . . ?
C12 N1 B1 C3 19.8(3) . . . . ?
C1 N1 B1 Rh1 9.0(2) . . . . ?
C12 N1 B1 Rh1 -165.88(14) . . . . ?
N1 C1 C2 Rh1 -0.5(2) . . . . ?
C16 C1 C2 Rh1 -179.96(13) . . . . ?
C32 N2 B2 C34 -158.41(19) . . . . ?
C43 N2 B2 C34 27.6(3) . . . . ?
C32 N2 B2 Rh2 14.1(2) . . . . ?
C43 N2 B2 Rh2 -159.91(17) . . . . ?
N1 B1 C3 C4 -112.9(2) . . . . ?
Rh1 B1 C3 C4 72.4(2) . . . . ?
N1 B1 C3 C8 69.5(3) . . . . ?
Rh1 B1 C3 C8 -105.14(18) . . . . ?
C8 C3 C4 C5 0.6(3) . . . . ?
B1 C3 C4 C5 -177.04(19) . . . . ?
C8 C3 C4 C9 -178.97(19) . . . . ?
B1 C3 C4 C9 3.4(3) . . . . ?
C4 C3 C8 C7 -2.2(3) . . . . ?
B1 C3 C8 C7 175.50(18) . . . . ?
C4 C3 C8 C11 173.41(19) . . . . ?
B1 C3 C8 C11 -8.9(3) . . . . ?
C3 C8 C7 C6 2.0(3) . . . . ?
C11 C8 C7 C6 -173.8(2) . . . . ?
C8 C7 C6 C5 -0.1(3) . . . . ?
C8 C7 C6 C10 179.1(2) . . . . ?
C7 C6 C5 C4 -1.6(3) . . . . ?
C10 C6 C5 C4 179.2(2) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C9 C4 C5 C6 -179.1(2) . . . . ?
B1 N1 C12 C13 117.3(2) . . . . ?
C1 N1 C12 C13 -57.0(2) . . . . ?
B1 N1 C12 C15 0.1(3) . . . . ?
C1 N1 C12 C15 -174.15(16) . . . . ?
B1 N1 C12 C14 -119.7(2) . . . . ?
C1 N1 C12 C14 66.0(2) . . . . ?
C2 C1 C16 C17 -76.6(3) . . . . ?
N1 C1 C16 C17 104.0(2) . . . . ?
C2 C1 C16 C20 102.6(2) . . . . ?
N1 C1 C16 C20 -76.8(3) . . . . ?
C2 C1 C16 Fe1 12.1(3) . . . . ?
N1 C1 C16 Fe1 -167.27(13) . . . . ?
C20 C19 C18 C17 -0.6(2) . . . . ?
Fe1 C19 C18 C17 -59.58(13) . . . . ?
C20 C19 C18 Fe1 58.99(14) . . . . ?
C19 C18 C17 C16 -0.8(2) . . . . ?
Fe1 C18 C17 C16 -60.11(13) . . . . ?
C19 C18 C17 Fe1 59.31(14) . . . . ?
C20 C16 C17 C18 1.9(2) . . . . ?
C1 C16 C17 C18 -178.78(17) . . . . ?
Fe1 C16 C17 C18 59.28(13) . . . . ?
C20 C16 C17 Fe1 -57.42(13) . . . . ?
C1 C16 C17 Fe1 121.94(18) . . . . ?
C18 C19 C20 C16 1.8(2) . . . . ?
Fe1 C19 C20 C16 61.12(13) . . . . ?
C18 C19 C20 Fe1 -59.36(14) . . . . ?
C17 C16 C20 C19 -2.2(2) . . . . ?
C1 C16 C20 C19 178.46(18) . . . . ?
Fe1 C16 C20 C19 -59.98(14) . . . . ?
C17 C16 C20 Fe1 57.77(13) . . . . ?
C1 C16 C20 Fe1 -121.56(19) . . . . ?
C24 C23 C22 C21 0.2(2) . . . . ?
Fe1 C23 C22 C21 -60.10(15) . . . . ?
C24 C23 C22 Fe1 60.29(14) . . . . ?
C25 C21 C22 C23 0.4(2) . . . . ?
Fe1 C21 C22 C23 60.06(14) . . . . ?
C25 C21 C22 Fe1 -59.68(16) . . . . ?
C22 C23 C24 C25 -0.7(2) . . . . ?
Fe1 C23 C24 C25 58.94(14) . . . . ?
C22 C23 C24 Fe1 -59.63(14) . . . . ?
C23 C24 C25 C21 0.9(2) . . . . ?
Fe1 C24 C25 C21 59.40(15) . . . . ?
C23 C24 C25 Fe1 -58.48(14) . . . . ?
C22 C21 C25 C24 -0.8(2) . . . . ?
Fe1 C21 C25 C24 -59.90(15) . . . . ?
C22 C21 C25 Fe1 59.10(15) . . . . ?
B2 N2 C32 C33 -8.8(2) . . . . ?
C43 N2 C32 C33 165.53(18) . . . . ?
B2 N2 C32 C47 166.47(18) . . . . ?
C43 N2 C32 C47 -19.2(3) . . . . ?
N2 C32 C33 Rh2 0.2(2) . . . . ?
C47 C32 C33 Rh2 -175.07(14) . . . . ?
N2 B2 C34 C35 -117.5(2) . . . . ?
Rh2 B2 C34 C35 69.7(2) . . . . ?
N2 B2 C34 C39 65.1(3) . . . . ?
Rh2 B2 C34 C39 -107.76(18) . . . . ?
C39 C34 C35 C36 0.2(3) . . . . ?
B2 C34 C35 C36 -177.33(19) . . . . ?
C39 C34 C35 C40 -179.78(18) . . . . ?
B2 C34 C35 C40 2.7(3) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C40 C35 C36 C37 -179.95(19) . . . . ?
C35 C36 C37 C38 -0.1(3) . . . . ?
C35 C36 C37 C41 179.2(2) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C41 C37 C38 C39 -179.4(2) . . . . ?
C37 C38 C39 C34 0.4(3) . . . . ?
C37 C38 C39 C42 -177.4(2) . . . . ?
C35 C34 C39 C38 -0.4(3) . . . . ?
B2 C34 C39 C38 177.18(19) . . . . ?
C35 C34 C39 C42 177.3(2) . . . . ?
B2 C34 C39 C42 -5.1(3) . . . . ?
B2 N2 C43 C44 -116.7(2) . . . . ?
C32 N2 C43 C44 70.0(3) . . . . ?
B2 N2 C43 C46 121.0(2) . . . . ?
C32 N2 C43 C46 -52.3(3) . . . . ?
B2 N2 C43 C45 3.5(3) . . . . ?
C32 N2 C43 C45 -169.76(19) . . . . ?
C33 C32 C47 C48 -78.8(3) . . . . ?
N2 C32 C47 C48 106.3(2) . . . . ?
C33 C32 C47 C51 102.2(2) . . . . ?
N2 C32 C47 C51 -72.6(3) . . . . ?
C33 C32 C47 Fe2 11.7(3) . . . . ?
N2 C32 C47 Fe2 -163.09(14) . . . . ?
C51 C47 C48 C49 2.1(2) . . . . ?
C32 C47 C48 C49 -177.09(18) . . . . ?
Fe2 C47 C48 C49 59.14(14) . . . . ?
C51 C47 C48 Fe2 -57.08(13) . . . . ?
C32 C47 C48 Fe2 123.78(19) . . . . ?
C47 C48 C49 C50 -1.0(2) . . . . ?
Fe2 C48 C49 C50 59.16(14) . . . . ?
C47 C48 C49 Fe2 -60.20(14) . . . . ?
C48 C49 C50 C51 -0.4(2) . . . . ?
Fe2 C49 C50 C51 59.23(14) . . . . ?
C48 C49 C50 Fe2 -59.65(14) . . . . ?
C49 C50 C51 C47 1.7(2) . . . . ?
Fe2 C50 C51 C47 61.33(14) . . . . ?
C49 C50 C51 Fe2 -59.62(14) . . . . ?
C48 C47 C51 C50 -2.3(2) . . . . ?
C32 C47 C51 C50 176.82(18) . . . . ?
Fe2 C47 C51 C50 -59.93(14) . . . . ?
C48 C47 C51 Fe2 57.62(13) . . . . ?
C32 C47 C51 Fe2 -123.25(19) . . . . ?
C56 C52 C53 C54 0.2(2) . . . . ?
Fe2 C52 C53 C54 59.93(14) . . . . ?
C56 C52 C53 Fe2 -59.70(14) . . . . ?
C52 C53 C54 C55 -0.5(2) . . . . ?
Fe2 C53 C54 C55 58.69(14) . . . . ?
C52 C53 C54 Fe2 -59.15(13) . . . . ?
C53 C54 C55 C56 0.5(2) . . . . ?
Fe2 C54 C55 C56 59.11(14) . . . . ?
C53 C54 C55 Fe2 -58.60(14) . . . . ?
C53 C52 C56 C55 0.1(2) . . . . ?
Fe2 C52 C56 C55 -59.79(14) . . . . ?
C53 C52 C56 Fe2 59.86(14) . . . . ?
C54 C55 C56 C52 -0.4(2) . . . . ?
Fe2 C55 C56 C52 59.44(14) . . . . ?
C54 C55 C56 Fe2 -59.80(14) . . . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_test_a_CCDC13
_database_code_depnum_ccdc_archive 'CCDC 1997152'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H44 B Cl N P2 Rh'
_chemical_formula_sum            'C27 H44 B Cl N P2 Rh'
_chemical_formula_weight         593.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   9.117(3)
_cell_length_b                   18.699(4)
_cell_length_c                   17.128(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.047(16)
_cell_angle_gamma                90
_cell_volume                     2918.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    9266
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.10
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.216
_exptl_absorpt_coefficient_mu    0.802
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -2.00 2.00 0.1340
-1.00 2.00 -2.00 0.0820
0.00 -2.00 -1.00 0.0890
0.00 2.00 1.00 0.1050
2.00 0.00 1.00 0.1240
-2.00 0.00 -1.00 0.1070
1.00 2.00 -1.00 0.1110
-1.00 -2.00 1.00 0.1020
-1.00 0.00 -1.00 0.0950
-2.00 -2.00 -1.00 0.1090
0.00 -2.00 1.00 0.1360
1.00 0.00 1.00 0.1210
2.00 2.00 1.00 0.1250
2.00 -1.00 -1.00 0.1030
-2.00 1.00 1.00 0.1070
1.00 0.00 -1.00 0.1080
-1.00 0.00 1.00 0.1080
1.00 1.00 -2.00 0.0990
-1.00 -1.00 2.00 0.1280
0.00 1.00 -1.00 0.0630
0.00 -1.00 1.00 0.1360
0.00 -1.00 2.00 0.1250
0.00 1.00 -2.00 0.0720
0.00 0.00 1.00 0.1240
-1.00 2.00 2.00 0.1300
-1.00 2.00 0.00 0.1040

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            32879
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.482
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5966
_reflns_number_gt                5549
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+1.7324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5966
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0479
_refine_ls_wR_factor_gt          0.0464
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.003
_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 0.15297(2) 0.52091(2) 0.17802(2) 0.01258(4) Uani 1 1 d . . . . .
C1 C 0.33923(16) 0.60047(8) 0.28909(9) 0.0129(3) Uani 1 1 d . . . . .
P1 P -0.00231(4) 0.61824(2) 0.17793(2) 0.01581(8) Uani 1 1 d . . . . .
Cl1 Cl -0.03518(4) 0.45153(2) 0.10694(2) 0.01913(8) Uani 1 1 d . . . . .
N1 N 0.24531(13) 0.56117(7) 0.33915(7) 0.0126(2) Uani 1 1 d . . . . .
B1 B 0.17098(18) 0.50617(9) 0.29453(10) 0.0137(3) Uani 1 1 d . . . . .
P2 P 0.32257(4) 0.44055(2) 0.13400(2) 0.01562(8) Uani 1 1 d . . . . .
C2 C 0.31444(17) 0.58795(8) 0.21261(9) 0.0157(3) Uani 1 1 d . . . . .
H2 H 0.3729 0.6107 0.1751 0.019 Uiso 1 1 calc R U . . .
C4 C 0.23080(17) 0.38463(8) 0.35876(9) 0.0158(3) Uani 1 1 d . . . . .
C3 C 0.12036(17) 0.43135(8) 0.32894(9) 0.0144(3) Uani 1 1 d . . . . .
C8 C -0.02730(17) 0.40759(8) 0.33105(9) 0.0161(3) Uani 1 1 d . . . . .
C7 C -0.05915(18) 0.34130(9) 0.36371(9) 0.0186(3) Uani 1 1 d . . . . .
H7 H -0.1586 0.3263 0.3646 0.022 Uiso 1 1 calc R U . . .
C6 C 0.04928(19) 0.29641(8) 0.39509(9) 0.0199(3) Uani 1 1 d . . . . .
C5 C 0.19397(19) 0.31879(8) 0.39152(9) 0.0190(3) Uani 1 1 d . . . . .
H5 H 0.2700 0.2886 0.4119 0.023 Uiso 1 1 calc R U . . .
C9 C 0.39348(17) 0.40189(9) 0.35712(10) 0.0207(3) Uani 1 1 d . . . . .
H9A H 0.4363 0.4004 0.4104 0.031 Uiso 1 1 calc R U . . .
H9B H 0.4066 0.4498 0.3351 0.031 Uiso 1 1 calc R U . . .
H9C H 0.4426 0.3666 0.3248 0.031 Uiso 1 1 calc R U . . .
C10 C 0.0120(2) 0.22595(9) 0.43262(11) 0.0278(4) Uani 1 1 d . . . . .
H10A H 0.1026 0.2020 0.4506 0.042 Uiso 1 1 calc R U . . .
H10B H -0.0407 0.1956 0.3944 0.042 Uiso 1 1 calc R U . . .
H10C H -0.0501 0.2346 0.4772 0.042 Uiso 1 1 calc R U . . .
C11 C -0.15250(17) 0.45273(9) 0.29972(10) 0.0205(3) Uani 1 1 d . . . . .
H11A H -0.2455 0.4327 0.3167 0.031 Uiso 1 1 calc R U . . .
H11B H -0.1523 0.4532 0.2425 0.031 Uiso 1 1 calc R U . . .
H11C H -0.1414 0.5017 0.3195 0.031 Uiso 1 1 calc R U . . .
C12 C 0.21114(16) 0.58199(8) 0.42155(9) 0.0138(3) Uani 1 1 d . . . . .
C13 C 0.24837(18) 0.66043(8) 0.43919(9) 0.0184(3) Uani 1 1 d . . . . .
H13A H 0.2013 0.6751 0.4872 0.028 Uiso 1 1 calc R U . . .
H13B H 0.2126 0.6905 0.3957 0.028 Uiso 1 1 calc R U . . .
H13C H 0.3550 0.6658 0.4460 0.028 Uiso 1 1 calc R U . . .
C14 C 0.28999(17) 0.53409(9) 0.48221(9) 0.0178(3) Uani 1 1 d . . . . .
H14A H 0.2623 0.5484 0.5347 0.027 Uiso 1 1 calc R U . . .
H14B H 0.3964 0.5391 0.4778 0.027 Uiso 1 1 calc R U . . .
H14C H 0.2617 0.4842 0.4730 0.027 Uiso 1 1 calc R U . . .
C15 C 0.04513(17) 0.57369(9) 0.43082(9) 0.0181(3) Uani 1 1 d . . . . .
H15A H 0.0194 0.5895 0.4831 0.027 Uiso 1 1 calc R U . . .
H15B H 0.0176 0.5234 0.4238 0.027 Uiso 1 1 calc R U . . .
H15C H -0.0076 0.6029 0.3915 0.027 Uiso 1 1 calc R U . . .
C16 C 0.46777(16) 0.64195(8) 0.32021(9) 0.0141(3) Uani 1 1 d . . . . .
C17 C 0.57102(16) 0.61157(9) 0.37264(9) 0.0170(3) Uani 1 1 d . . . . .
H17 H 0.5618 0.5628 0.3873 0.020 Uiso 1 1 calc R U . . .
C18 C 0.68702(17) 0.65201(10) 0.40355(10) 0.0215(3) Uani 1 1 d . . . . .
H18 H 0.7551 0.6311 0.4401 0.026 Uiso 1 1 calc R U . . .
C19 C 0.70373(18) 0.72289(10) 0.38114(10) 0.0252(4) Uani 1 1 d . . . . .
H19 H 0.7820 0.7507 0.4031 0.030 Uiso 1 1 calc R U . . .
C20 C 0.60592(19) 0.75277(9) 0.32668(10) 0.0228(4) Uani 1 1 d . . . . .
H20 H 0.6188 0.8008 0.3101 0.027 Uiso 1 1 calc R U . . .
C21 C 0.48881(17) 0.71263(8) 0.29628(9) 0.0172(3) Uani 1 1 d . . . . .
H21 H 0.4223 0.7335 0.2588 0.021 Uiso 1 1 calc R U . . .
C22 C 0.0326(2) 0.69689(9) 0.23842(10) 0.0236(4) Uani 1 1 d . . . . .
H22A H -0.0372 0.7347 0.2232 0.035 Uiso 1 1 calc R U . . .
H22B H 0.1329 0.7138 0.2311 0.035 Uiso 1 1 calc R U . . .
H22C H 0.0208 0.6845 0.2934 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0151(2) 0.65416(9) 0.07970(10) 0.0242(4) Uani 1 1 d . . . . .
H23A H -0.0534 0.6941 0.0717 0.036 Uiso 1 1 calc R U . . .
H23B H -0.0075 0.6166 0.0412 0.036 Uiso 1 1 calc R U . . .
H23C H 0.1158 0.6711 0.0734 0.036 Uiso 1 1 calc R U . . .
C24 C -0.19949(18) 0.60723(10) 0.18490(11) 0.0252(4) Uani 1 1 d . . . . .
H24A H -0.2493 0.6510 0.1669 0.038 Uiso 1 1 calc R U . . .
H24B H -0.2230 0.5979 0.2393 0.038 Uiso 1 1 calc R U . . .
H24C H -0.2324 0.5669 0.1522 0.038 Uiso 1 1 calc R U . . .
C25 C 0.51677(18) 0.44901(10) 0.16044(11) 0.0265(4) Uani 1 1 d . . . . .
H25A H 0.5731 0.4154 0.1294 0.040 Uiso 1 1 calc R U . . .
H25B H 0.5327 0.4382 0.2161 0.040 Uiso 1 1 calc R U . . .
H25C H 0.5492 0.4980 0.1501 0.040 Uiso 1 1 calc R U . . .
C26 C 0.32227(19) 0.45228(10) 0.02846(10) 0.0257(4) Uani 1 1 d . . . . .
H26A H 0.3884 0.4172 0.0058 0.039 Uiso 1 1 calc R U . . .
H26B H 0.3556 0.5007 0.0163 0.039 Uiso 1 1 calc R U . . .
H26C H 0.2226 0.4452 0.0065 0.039 Uiso 1 1 calc R U . . .
C27 C 0.2852(2) 0.34608(9) 0.14549(12) 0.0274(4) Uani 1 1 d . . . . .
H27A H 0.3589 0.3182 0.1185 0.041 Uiso 1 1 calc R U . . .
H27B H 0.1874 0.3351 0.1230 0.041 Uiso 1 1 calc R U . . .
H27C H 0.2889 0.3338 0.2012 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C2 2.0067(15) . ?
Rh1 B1 2.0153(19) . ?
Rh1 P2 2.3024(6) . ?
Rh1 P1 2.3056(6) . ?
Rh1 Cl1 2.4411(6) . ?
C1 C2 1.342(2) . ?
C1 N1 1.4355(19) . ?
C1 C16 1.488(2) . ?
P1 C24 1.8175(18) . ?
P1 C22 1.8206(17) . ?
P1 C23 1.8238(18) . ?
N1 B1 1.437(2) . ?
N1 C12 1.5073(19) . ?
B1 C3 1.593(2) . ?
P2 C27 1.8112(18) . ?
P2 C25 1.8186(18) . ?
P2 C26 1.8209(19) . ?
C2 H2 0.9500 . ?
C4 C5 1.399(2) . ?
C4 C3 1.414(2) . ?
C4 C9 1.519(2) . ?
C3 C8 1.419(2) . ?
C8 C7 1.395(2) . ?
C8 C11 1.503(2) . ?
C7 C6 1.390(2) . ?
C7 H7 0.9500 . ?
C6 C5 1.387(2) . ?
C6 C10 1.510(2) . ?
C5 H5 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.531(2) . ?
C12 C13 1.533(2) . ?
C12 C15 1.535(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.398(2) . ?
C16 C21 1.399(2) . ?
C17 C18 1.389(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C2 Rh1 B1 76.13(7) . . ?
C2 Rh1 P2 90.59(5) . . ?
B1 Rh1 P2 101.72(5) . . ?
C2 Rh1 P1 87.20(5) . . ?
B1 Rh1 P1 97.87(5) . . ?
P2 Rh1 P1 159.144(17) . . ?
C2 Rh1 Cl1 166.97(5) . . ?
B1 Rh1 Cl1 116.88(5) . . ?
P2 Rh1 Cl1 87.59(3) . . ?
P1 Rh1 Cl1 89.92(2) . . ?
C2 C1 N1 114.23(13) . . ?
C2 C1 C16 122.93(14) . . ?
N1 C1 C16 122.13(13) . . ?
C24 P1 C22 101.96(9) . . ?
C24 P1 C23 102.79(9) . . ?
C22 P1 C23 102.02(8) . . ?
C24 P1 Rh1 121.28(6) . . ?
C22 P1 Rh1 122.85(6) . . ?
C23 P1 Rh1 102.57(6) . . ?
C1 N1 B1 109.20(12) . . ?
C1 N1 C12 125.07(12) . . ?
B1 N1 C12 125.01(12) . . ?
N1 B1 C3 124.71(14) . . ?
N1 B1 Rh1 116.67(11) . . ?
C3 B1 Rh1 118.17(11) . . ?
C27 P2 C25 104.07(9) . . ?
C27 P2 C26 103.40(9) . . ?
C25 P2 C26 101.75(9) . . ?
C27 P2 Rh1 118.02(6) . . ?
C25 P2 Rh1 121.39(6) . . ?
C26 P2 Rh1 105.62(6) . . ?
C1 C2 Rh1 119.56(11) . . ?
C1 C2 H2 120.2 . . ?
Rh1 C2 H2 120.2 . . ?
C5 C4 C3 120.69(15) . . ?
C5 C4 C9 116.28(14) . . ?
C3 C4 C9 123.02(14) . . ?
C4 C3 C8 117.45(14) . . ?
C4 C3 B1 117.66(13) . . ?
C8 C3 B1 124.89(14) . . ?
C7 C8 C3 119.98(15) . . ?
C7 C8 C11 118.42(14) . . ?
C3 C8 C11 121.60(14) . . ?
C6 C7 C8 122.43(15) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C5 C6 C7 117.71(15) . . ?
C5 C6 C10 120.71(16) . . ?
C7 C6 C10 121.58(16) . . ?
C6 C5 C4 121.69(15) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C14 112.11(12) . . ?
N1 C12 C13 112.33(12) . . ?
C14 C12 C13 109.31(12) . . ?
N1 C12 C15 107.95(12) . . ?
C14 C12 C15 108.13(13) . . ?
C13 C12 C15 106.76(12) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.42(14) . . ?
C17 C16 C1 121.45(14) . . ?
C21 C16 C1 120.13(14) . . ?
C18 C17 C16 120.62(15) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.21(15) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.77(15) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.10(16) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.77(15) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
P1 C22 H22A 109.5 . . ?
P1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23A 109.5 . . ?
P1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24A 109.5 . . ?
P1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P2 C25 H25A 109.5 . . ?
P2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P2 C26 H26A 109.5 . . ?
P2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P2 C27 H27A 109.5 . . ?
P2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C2 C1 N1 B1 13.04(18) . . . . ?
C16 C1 N1 B1 -157.57(14) . . . . ?
C2 C1 N1 C12 -157.60(14) . . . . ?
C16 C1 N1 C12 31.8(2) . . . . ?
C1 N1 B1 C3 149.69(14) . . . . ?
C12 N1 B1 C3 -39.7(2) . . . . ?
C1 N1 B1 Rh1 -22.46(15) . . . . ?
C12 N1 B1 Rh1 148.19(11) . . . . ?
N1 C1 C2 Rh1 1.57(18) . . . . ?
C16 C1 C2 Rh1 172.10(11) . . . . ?
C5 C4 C3 C8 -2.3(2) . . . . ?
C9 C4 C3 C8 177.43(14) . . . . ?
C5 C4 C3 B1 178.50(14) . . . . ?
C9 C4 C3 B1 -1.8(2) . . . . ?
N1 B1 C3 C4 -63.0(2) . . . . ?
Rh1 B1 C3 C4 109.03(14) . . . . ?
N1 B1 C3 C8 117.82(17) . . . . ?
Rh1 B1 C3 C8 -70.13(18) . . . . ?
C4 C3 C8 C7 1.8(2) . . . . ?
B1 C3 C8 C7 -179.04(14) . . . . ?
C4 C3 C8 C11 -179.07(14) . . . . ?
B1 C3 C8 C11 0.1(2) . . . . ?
C3 C8 C7 C6 0.1(2) . . . . ?
C11 C8 C7 C6 -179.08(15) . . . . ?
C8 C7 C6 C5 -1.5(2) . . . . ?
C8 C7 C6 C10 177.92(15) . . . . ?
C7 C6 C5 C4 1.0(2) . . . . ?
C10 C6 C5 C4 -178.41(15) . . . . ?
C3 C4 C5 C6 0.9(2) . . . . ?
C9 C4 C5 C6 -178.83(14) . . . . ?
C1 N1 C12 C14 -106.30(16) . . . . ?
B1 N1 C12 C14 84.50(17) . . . . ?
C1 N1 C12 C13 17.25(19) . . . . ?
B1 N1 C12 C13 -151.94(14) . . . . ?
C1 N1 C12 C15 134.70(14) . . . . ?
B1 N1 C12 C15 -34.50(19) . . . . ?
C2 C1 C16 C17 -120.05(17) . . . . ?
N1 C1 C16 C17 49.7(2) . . . . ?
C2 C1 C16 C21 59.0(2) . . . . ?
N1 C1 C16 C21 -131.22(15) . . . . ?
C21 C16 C17 C18 3.6(2) . . . . ?
C1 C16 C17 C18 -177.35(14) . . . . ?
C16 C17 C18 C19 -1.6(2) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
C18 C19 C20 C21 1.9(3) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
C17 C16 C21 C20 -2.9(2) . . . . ?
C1 C16 C21 C20 178.01(15) . . . . ?

_refine_diff_density_max         0.365
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_test_a_CCDC14
_database_code_depnum_ccdc_archive 'CCDC 1997163'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H51 B Cl N P Rh'
_chemical_formula_sum            'C28 H51 B Cl N P Rh'
_chemical_formula_weight         581.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   11.254(4)
_cell_length_b                   9.024(2)
_cell_length_c                   29.373(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.317(13)
_cell_angle_gamma                90
_cell_volume                     2951.7(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.05
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       needles
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.156
_exptl_absorpt_coefficient_mu    0.740
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6687
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -2.00 2.00 0.0690
1.00 -1.00 2.00 0.0970
0.00 -1.00 -2.00 0.1210
0.00 1.00 2.00 0.2300
0.00 -1.00 -1.00 0.1160
2.00 1.00 2.00 0.1430
-2.00 -1.00 -2.00 0.1260
-2.00 1.00 -1.00 0.1330
2.00 -1.00 1.00 0.1110
-1.00 0.00 0.00 0.1010
2.00 1.00 0.00 0.1690
1.00 1.00 0.00 0.1920
2.00 0.00 -1.00 0.1630
-2.00 0.00 1.00 0.0940
1.00 2.00 -1.00 0.2090
1.00 0.00 -2.00 0.1510
-1.00 0.00 2.00 0.0730
0.00 0.00 -1.00 0.0780
0.00 0.00 1.00 0.0610

_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            52531
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.051
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5800
_reflns_number_gt                4741
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
The most disagraeable reflection was omitted.
All Hydrogen atoms except H1 were assigned to idealised positions.
The coordinate of H1 was refined freely. 

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²+4.9078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5800
_refine_ls_number_parameters     315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.003
_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 0.85480(2) 0.35020(3) 0.60681(2) 0.00847(7) Uani 1 1 d . . . . .
N1 N 0.7166(2) 0.2971(3) 0.54524(8) 0.0094(5) Uani 1 1 d . . . . .
H1 H 0.727(3) 0.365(4) 0.5333(11) 0.012 Uiso 1 1 d . U . . .
B1 B 0.6494(3) 0.3096(4) 0.58366(11) 0.0103(7) Uani 1 1 d . . . . .
C1 C 0.6843(2) 0.4534(3) 0.61189(9) 0.0092(6) Uani 1 1 d . . . . .
P1 P 0.97338(7) 0.42724(9) 0.67242(3) 0.01132(17) Uani 1 1 d . . . . .
Cl1 Cl 0.99675(6) 0.16949(9) 0.59353(3) 0.01900(17) Uani 1 1 d . . . . .
C4 C 0.5255(3) 0.6026(4) 0.64203(11) 0.0219(8) Uani 1 1 d . . . . .
H4A H 0.492585 0.630201 0.669955 0.033 Uiso 1 1 calc R U . . .
H4B H 0.462379 0.556688 0.620040 0.033 Uiso 1 1 calc R U . . .
H4C H 0.555565 0.691335 0.628217 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6283(3) 0.4927(3) 0.65428(10) 0.0118(6) Uani 1 1 d . . . . .
H3A H 0.690015 0.536741 0.677834 0.014 Uiso 1 1 calc R U . . .
H3AB H 0.597579 0.401690 0.667367 0.014 Uiso 1 1 calc R U . . .
C2 C 0.7654(3) 0.5444(3) 0.59320(9) 0.0110(6) Uani 1 1 d . . . . .
C5 C 0.7835(3) 0.6620(3) 0.56791(9) 0.0138(6) Uani 1 1 d . . . . .
H5 H 0.719088 0.730521 0.561864 0.017 Uiso 1 1 calc R U . . .
C6 C 0.8955(3) 0.6975(4) 0.54791(11) 0.0189(7) Uani 1 1 d . . . . .
H6A H 0.927080 0.793544 0.559668 0.028 Uiso 1 1 calc R U . . .
H6B H 0.876859 0.701913 0.514301 0.028 Uiso 1 1 calc R U . . .
H6C H 0.955761 0.620407 0.556708 0.028 Uiso 1 1 calc R U . . .
C9 C 0.9764(3) 0.6469(4) 0.74497(10) 0.0243(7) Uani 1 1 d . . . . .
H9A H 0.956896 0.749830 0.751592 0.037 Uiso 1 1 calc R U . . .
H9B H 1.062481 0.629979 0.754231 0.037 Uiso 1 1 calc R U . . .
H9C H 0.930581 0.579926 0.762137 0.037 Uiso 1 1 calc R U . . .
C8 C 0.9975(3) 0.7395(4) 0.66674(11) 0.0234(8) Uani 1 1 d . . . . .
H8A H 0.958702 0.834093 0.671797 0.035 Uiso 1 1 calc R U . . .
H8B H 0.984602 0.715841 0.633836 0.035 Uiso 1 1 calc R U . . .
H8C H 1.083889 0.747084 0.677542 0.035 Uiso 1 1 calc R U . . .
C7 C 0.9437(3) 0.6173(3) 0.69330(10) 0.0141(7) Uani 1 1 d . . . . .
H7 H 0.854746 0.630932 0.686429 0.017 Uiso 1 1 calc R U . . .
C28 C 0.3961(3) 0.3549(4) 0.54767(10) 0.0145(6) Uani 1 1 d . . . . .
H28A H 0.465679 0.418953 0.546071 0.022 Uiso 1 1 calc R U . . .
H28B H 0.330782 0.413517 0.557310 0.022 Uiso 1 1 calc R U . . .
H28C H 0.369348 0.311697 0.517304 0.022 Uiso 1 1 calc R U . . .
C27 C 0.2648(3) -0.0496(4) 0.64670(11) 0.0206(7) Uani 1 1 d . . . . .
H27A H 0.274692 -0.155583 0.640980 0.031 Uiso 1 1 calc R U . . .
H27B H 0.186821 -0.016345 0.630755 0.031 Uiso 1 1 calc R U . . .
H27C H 0.268521 -0.032615 0.679826 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7036(3) 0.0266(3) 0.64456(10) 0.0148(7) Uani 1 1 d . . . . .
H26A H 0.760644 0.102492 0.637665 0.022 Uiso 1 1 calc R U . . .
H26B H 0.718612 -0.065746 0.628788 0.022 Uiso 1 1 calc R U . . .
H26C H 0.713557 0.009302 0.677834 0.022 Uiso 1 1 calc R U . . .
C25 C 0.4307(3) 0.2324(3) 0.58207(10) 0.0112(6) Uani 1 1 d . . . . .
C24 C 0.3389(3) 0.1512(3) 0.59776(9) 0.0137(6) Uani 1 1 d . . . . .
H24 H 0.257717 0.175387 0.586740 0.016 Uiso 1 1 calc R U . . .
C23 C 0.3636(3) 0.0359(3) 0.62908(10) 0.0126(6) Uani 1 1 d . . . . .
C22 C 0.4835(3) 0.0016(3) 0.64330(10) 0.0124(6) Uani 1 1 d . . . . .
H22 H 0.502063 -0.078111 0.664260 0.015 Uiso 1 1 calc R U . . .
C21 C 0.5777(3) 0.0783(3) 0.62830(9) 0.0108(6) Uani 1 1 d . . . . .
C20 C 0.5524(3) 0.1984(3) 0.59762(9) 0.0093(6) Uani 1 1 d . . . . .
C19 C 0.5905(3) 0.1954(3) 0.47698(10) 0.0162(7) Uani 1 1 d . . . . .
H19A H 0.589218 0.127967 0.450759 0.024 Uiso 1 1 calc R U . . .
H19B H 0.578845 0.297402 0.465778 0.024 Uiso 1 1 calc R U . . .
H19C H 0.525832 0.168781 0.494509 0.024 Uiso 1 1 calc R U . . .
C18 C 0.7254(3) 0.0281(3) 0.52867(10) 0.0138(7) Uani 1 1 d . . . . .
H18A H 0.727567 -0.044591 0.504020 0.021 Uiso 1 1 calc R U . . .
H18B H 0.657200 0.006748 0.544930 0.021 Uiso 1 1 calc R U . . .
H18C H 0.800193 0.022440 0.550309 0.021 Uiso 1 1 calc R U . . .
C17 C 0.8144(3) 0.2151(4) 0.48092(10) 0.0192(7) Uani 1 1 d . . . . .
H17A H 0.813143 0.142567 0.456012 0.029 Uiso 1 1 calc R U . . .
H17B H 0.891124 0.208313 0.501400 0.029 Uiso 1 1 calc R U . . .
H17C H 0.805033 0.315041 0.467854 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7118(3) 0.1829(3) 0.50810(9) 0.0118(6) Uani 1 1 d . . . . .
C15 C 1.0055(3) 0.1489(4) 0.71673(11) 0.0225(7) Uani 1 1 d . . . . .
H15A H 0.989897 0.087544 0.742743 0.034 Uiso 1 1 calc R U . . .
H15B H 1.091948 0.151224 0.715401 0.034 Uiso 1 1 calc R U . . .
H15C H 0.963369 0.107093 0.688064 0.034 Uiso 1 1 calc R U . . .
C14 C 0.8316(3) 0.3030(4) 0.73373(11) 0.0192(7) Uani 1 1 d . . . . .
H14A H 0.828397 0.242582 0.761256 0.029 Uiso 1 1 calc R U . . .
H14B H 0.778774 0.259754 0.707646 0.029 Uiso 1 1 calc R U . . .
H14C H 0.804964 0.403980 0.739204 0.029 Uiso 1 1 calc R U . . .
C13 C 0.9603(3) 0.3070(3) 0.72294(10) 0.0151(7) Uani 1 1 d . . . . .
H13 H 1.011833 0.351141 0.750158 0.018 Uiso 1 1 calc R U . . .
C12 C 1.2236(3) 0.4548(5) 0.71034(11) 0.0301(9) Uani 1 1 d . . . . .
H12A H 1.304996 0.424219 0.706292 0.045 Uiso 1 1 calc R U . . .
H12B H 1.200259 0.404909 0.737320 0.045 Uiso 1 1 calc R U . . .
H12C H 1.221807 0.562362 0.714815 0.045 Uiso 1 1 calc R U . . .
C11 C 1.1701(3) 0.4882(4) 0.62462(11) 0.0231(8) Uani 1 1 d . . . . .
H11A H 1.252720 0.461578 0.621148 0.035 Uiso 1 1 calc R U . . .
H11B H 1.164080 0.595903 0.627900 0.035 Uiso 1 1 calc R U . . .
H11C H 1.115549 0.455668 0.597396 0.035 Uiso 1 1 calc R U . . .
C10 C 1.1356(3) 0.4125(4) 0.66740(10) 0.0179(7) Uani 1 1 d . . . . .
H10 H 1.149769 0.304481 0.662732 0.021 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C2 2.032(3) . ?
Rh1 C1 2.157(3) . ?
Rh1 N1 2.259(3) . ?
Rh1 P1 2.2879(9) . ?
Rh1 B1 2.342(3) . ?
Rh1 Cl1 2.3546(9) . ?
N1 B1 1.451(4) . ?
N1 C16 1.496(4) . ?
N1 H1 0.73(3) . ?
B1 C1 1.559(4) . ?
B1 C20 1.581(4) . ?
C1 C2 1.398(4) . ?
C1 C3 1.517(4) . ?
P1 C10 1.858(3) . ?
P1 C13 1.861(3) . ?
P1 C7 1.868(3) . ?
C4 C3 1.527(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C2 C5 1.328(4) . ?
C5 C6 1.500(4) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 C7 1.533(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 C7 1.526(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7 1.0000 . ?
C28 C25 1.510(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 C23 1.505(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 C21 1.503(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 C24 1.398(4) . ?
C25 C20 1.413(4) . ?
C24 C23 1.390(4) . ?
C24 H24 0.9500 . ?
C23 C22 1.389(4) . ?
C22 C21 1.390(4) . ?
C22 H22 0.9500 . ?
C21 C20 1.412(4) . ?
C19 C16 1.533(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 C16 1.521(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 C16 1.524(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 C13 1.534(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 C13 1.527(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13 1.0000 . ?
C12 C10 1.535(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 C10 1.529(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10 1.0000 . ?

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
C2 Rh1 C1 38.85(11) . . ?
C2 Rh1 N1 76.21(10) . . ?
C1 Rh1 N1 68.34(10) . . ?
C2 Rh1 P1 96.63(8) . . ?
C1 Rh1 P1 103.11(8) . . ?
N1 Rh1 P1 171.40(7) . . ?
C2 Rh1 B1 68.77(12) . . ?
C1 Rh1 B1 40.29(11) . . ?
N1 Rh1 B1 36.70(10) . . ?
P1 Rh1 B1 136.31(8) . . ?
C2 Rh1 Cl1 153.31(9) . . ?
C1 Rh1 Cl1 160.38(8) . . ?
N1 Rh1 Cl1 97.20(7) . . ?
P1 Rh1 Cl1 91.32(3) . . ?
B1 Rh1 Cl1 120.55(9) . . ?
B1 N1 C16 130.8(2) . . ?
B1 N1 Rh1 74.73(16) . . ?
C16 N1 Rh1 132.69(19) . . ?
B1 N1 H1 117(3) . . ?
C16 N1 H1 103(3) . . ?
Rh1 N1 H1 94(3) . . ?
N1 B1 C1 111.1(3) . . ?
N1 B1 C20 127.6(3) . . ?
C1 B1 C20 121.4(3) . . ?
N1 B1 Rh1 68.56(16) . . ?
C1 B1 Rh1 63.47(15) . . ?
C20 B1 Rh1 135.6(2) . . ?
C2 C1 C3 123.9(3) . . ?
C2 C1 B1 114.1(2) . . ?
C3 C1 B1 121.9(2) . . ?
C2 C1 Rh1 65.73(16) . . ?
C3 C1 Rh1 129.59(19) . . ?
B1 C1 Rh1 76.24(16) . . ?
C10 P1 C13 102.33(14) . . ?
C10 P1 C7 108.44(15) . . ?
C13 P1 C7 103.60(13) . . ?
C10 P1 Rh1 111.80(10) . . ?
C13 P1 Rh1 113.00(10) . . ?
C7 P1 Rh1 116.45(10) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C3 C4 110.4(2) . . ?
C1 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C1 C3 H3AB 109.6 . . ?
C4 C3 H3AB 109.6 . . ?
H3A C3 H3AB 108.1 . . ?
C5 C2 C1 148.4(3) . . ?
C5 C2 Rh1 133.4(2) . . ?
C1 C2 Rh1 75.42(17) . . ?
C2 C5 C6 126.6(3) . . ?
C2 C5 H5 116.7 . . ?
C6 C5 H5 116.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C8 C7 C9 108.9(3) . . ?
C8 C7 P1 113.1(2) . . ?
C9 C7 P1 117.2(2) . . ?
C8 C7 H7 105.5 . . ?
C9 C7 H7 105.5 . . ?
P1 C7 H7 105.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 C20 120.5(3) . . ?
C24 C25 C28 118.3(3) . . ?
C20 C25 C28 121.3(3) . . ?
C23 C24 C25 121.7(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C22 C23 C24 117.3(3) . . ?
C22 C23 C27 121.1(3) . . ?
C24 C23 C27 121.7(3) . . ?
C23 C22 C21 123.1(3) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 C26 118.1(3) . . ?
C20 C21 C26 122.4(3) . . ?
C21 C20 C25 118.0(3) . . ?
C21 C20 B1 124.7(3) . . ?
C25 C20 B1 116.9(3) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C16 C18 110.6(2) . . ?
N1 C16 C17 107.5(2) . . ?
C18 C16 C17 110.0(2) . . ?
N1 C16 C19 108.6(2) . . ?
C18 C16 C19 109.5(2) . . ?
C17 C16 C19 110.5(2) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C13 C15 110.1(3) . . ?
C14 C13 P1 111.5(2) . . ?
C15 C13 P1 112.4(2) . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
P1 C13 H13 107.6 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C11 C10 C12 110.7(3) . . ?
C11 C10 P1 113.7(2) . . ?
C12 C10 P1 116.2(2) . . ?
C11 C10 H10 105.0 . . ?
C12 C10 H10 105.0 . . ?
P1 C10 H10 105.0 . . ?

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
C16 N1 B1 C1 -177.9(3) . . . . ?
Rh1 N1 B1 C1 48.3(2) . . . . ?
C16 N1 B1 C20 2.1(5) . . . . ?
Rh1 N1 B1 C20 -131.8(3) . . . . ?
C16 N1 B1 Rh1 133.8(3) . . . . ?
N1 B1 C1 C2 4.1(3) . . . . ?
C20 B1 C1 C2 -175.9(3) . . . . ?
Rh1 B1 C1 C2 55.0(2) . . . . ?
N1 B1 C1 C3 -179.3(2) . . . . ?
C20 B1 C1 C3 0.7(4) . . . . ?
Rh1 B1 C1 C3 -128.3(3) . . . . ?
N1 B1 C1 Rh1 -51.0(2) . . . . ?
C20 B1 C1 Rh1 129.1(3) . . . . ?
C2 C1 C3 C4 78.6(4) . . . . ?
B1 C1 C3 C4 -97.7(3) . . . . ?
Rh1 C1 C3 C4 163.6(2) . . . . ?
C3 C1 C2 C5 -78.6(6) . . . . ?
B1 C1 C2 C5 98.0(5) . . . . ?
Rh1 C1 C2 C5 158.8(5) . . . . ?
C3 C1 C2 Rh1 122.6(3) . . . . ?
B1 C1 C2 Rh1 -60.8(2) . . . . ?
C1 C2 C5 C6 -164.1(4) . . . . ?
Rh1 C2 C5 C6 -13.0(5) . . . . ?
C10 P1 C7 C8 48.3(3) . . . . ?
C13 P1 C7 C8 156.5(2) . . . . ?
Rh1 P1 C7 C8 -78.8(2) . . . . ?
C10 P1 C7 C9 -79.7(3) . . . . ?
C13 P1 C7 C9 28.5(3) . . . . ?
Rh1 P1 C7 C9 153.2(2) . . . . ?
C20 C25 C24 C23 0.4(4) . . . . ?
C28 C25 C24 C23 179.4(3) . . . . ?
C25 C24 C23 C22 -1.8(4) . . . . ?
C25 C24 C23 C27 178.8(3) . . . . ?
C24 C23 C22 C21 1.1(4) . . . . ?
C27 C23 C22 C21 -179.4(3) . . . . ?
C23 C22 C21 C20 0.8(4) . . . . ?
C23 C22 C21 C26 -177.4(3) . . . . ?
C22 C21 C20 C25 -2.2(4) . . . . ?
C26 C21 C20 C25 176.0(3) . . . . ?
C22 C21 C20 B1 170.4(3) . . . . ?
C26 C21 C20 B1 -11.4(4) . . . . ?
C24 C25 C20 C21 1.6(4) . . . . ?
C28 C25 C20 C21 -177.4(3) . . . . ?
C24 C25 C20 B1 -171.6(3) . . . . ?
C28 C25 C20 B1 9.4(4) . . . . ?
N1 B1 C20 C21 90.8(4) . . . . ?
C1 B1 C20 C21 -89.2(4) . . . . ?
Rh1 B1 C20 C21 -6.4(5) . . . . ?
N1 B1 C20 C25 -96.5(4) . . . . ?
C1 B1 C20 C25 83.5(3) . . . . ?
Rh1 B1 C20 C25 166.3(2) . . . . ?
B1 N1 C16 C18 -52.3(4) . . . . ?
Rh1 N1 C16 C18 56.5(3) . . . . ?
B1 N1 C16 C17 -172.5(3) . . . . ?
Rh1 N1 C16 C17 -63.7(3) . . . . ?
B1 N1 C16 C19 67.9(4) . . . . ?
Rh1 N1 C16 C19 176.71(19) . . . . ?
C10 P1 C13 C14 179.8(2) . . . . ?
C7 P1 C13 C14 67.1(2) . . . . ?
Rh1 P1 C13 C14 -59.8(2) . . . . ?
C10 P1 C13 C15 -56.1(3) . . . . ?
C7 P1 C13 C15 -168.8(2) . . . . ?
Rh1 P1 C13 C15 64.3(2) . . . . ?
C13 P1 C10 C11 173.5(2) . . . . ?
C7 P1 C10 C11 -77.4(3) . . . . ?
Rh1 P1 C10 C11 52.3(3) . . . . ?
C13 P1 C10 C12 -56.2(3) . . . . ?
C7 P1 C10 C12 52.9(3) . . . . ?
Rh1 P1 C10 C12 -177.4(2) . . . . ?

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_test_a_CCDC15
_database_code_depnum_ccdc_archive 'CCDC 1997156'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H147 B3 Cl3 N3 P6 Rh3'
_chemical_formula_sum            'C90 H147 B3 Cl3 N3 P6 Rh3'
_chemical_formula_weight         1904.43

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.921(2)
_cell_length_b                   20.038(5)
_cell_length_c                   21.929(4)
_cell_angle_alpha                107.641(11)
_cell_angle_beta                 104.548(13)
_cell_angle_gamma                103.913(12)
_cell_volume                     4919.3(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9317
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.10
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             1998
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.228
_exptl_absorpt_coefficient_mu    0.718
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            131817
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.081
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20119
_reflns_number_gt                18142
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The atomic displacement parameters of 
atoms C1_3 > C4_10  were restraint with RIGU keyword in ShelXL input ('enhanced rigid 
bond' restraint for all bonds in the connectivity list. Standard values of 
0.002 for both parameters s1 and s2 were used).
The displacement parameters of atoms C1_3 > C4_10  of the residues 
RESI 1, RESI 3, RESI 4 RESI 5 and RESI 10 were 
restrained to the same value with the similarity restraint SIMU.
The 1-2 and 1-3 distances in RESI 1 and RESI 10  residues were restrained to the same 
values with the SAME keyword.
The Uii displacement parameters of atoms C1_3 > C4_10  were restrained with the ISOR 
keyword to approximate isotropic behavior.
The most disagreeable reflection was omitted. 

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+7.2109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20119
_refine_ls_number_parameters     1054
_refine_ls_number_restraints     447
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.009
_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 0.85051(2) 0.95119(2) 0.20216(2) 0.01694(4) Uani 1 1 d . . . . .
C1 C 0.8417(2) 0.91160(13) 0.06066(12) 0.0219(5) Uani 1 1 d . . . . .
P1 P 1.00682(5) 1.05271(4) 0.22653(3) 0.02336(13) Uani 1 1 d . . . . .
Cl1 Cl 0.84613(5) 1.00740(3) 0.31614(3) 0.02875(13) Uani 1 1 d . . . . .
N1 N 0.76516(17) 0.95264(12) 0.06459(10) 0.0224(4) Uani 1 1 d . . . . .
B1 B 0.7414(2) 0.96330(14) 0.12640(13) 0.0189(5) Uani 1 1 d . . . . .
Rh2 Rh 0.27334(2) 0.75590(2) 0.36938(2) 0.01342(4) Uani 1 1 d . . . . .
C2 C 0.8845(2) 0.90140(13) 0.11861(12) 0.0230(5) Uani 1 1 d . . . . .
P2 P 0.75145(5) 0.83804(3) 0.20179(3) 0.01947(12) Uani 1 1 d . . . . .
Cl2 Cl 0.09148(5) 0.69149(3) 0.27434(3) 0.02424(12) Uani 1 1 d . . . . .
N2 N 0.43254(15) 0.76652(10) 0.49914(9) 0.0159(4) Uani 1 1 d . . . . .
B2 B 0.3148(2) 0.73744(13) 0.45679(12) 0.0154(5) Uani 1 1 d . . . . .
Rh3 Rh 0.58006(2) 0.46196(2) 0.17075(2) 0.01459(4) Uani 1 1 d . . . . .
C3 C 0.6329(2) 0.97513(13) 0.14309(12) 0.0200(5) Uani 1 1 d . . . . .
P3 P 0.20821(5) 0.85232(3) 0.40799(3) 0.01868(12) Uani 1 1 d . . . . .
Cl3 Cl 0.51685(5) 0.56980(3) 0.18670(3) 0.02592(12) Uani 1 1 d . . . . .
N3 N 0.66717(16) 0.36462(10) 0.23181(9) 0.0161(4) Uani 1 1 d . . . . .
B3 B 0.5963(2) 0.40992(14) 0.23650(12) 0.0173(5) Uani 1 1 d . . . . .
P5 P 0.76600(5) 0.54208(3) 0.21784(3) 0.01714(11) Uani 1 1 d . . . . .
C5 C 0.5413(2) 1.04892(15) 0.20647(13) 0.0274(5) Uani 1 1 d . . . . .
H5 H 0.545962 1.095061 0.238066 0.033 Uiso 1 1 calc R U . . .
P4 P 0.34704(5) 0.67730(3) 0.30697(3) 0.01864(12) Uani 1 1 d . . . . .
C4 C 0.6368(2) 1.04271(14) 0.19031(12) 0.0230(5) Uani 1 1 d . . . . .
P6 P 0.39784(5) 0.38922(3) 0.09444(3) 0.01973(12) Uani 1 1 d . . . . .
C6 C 0.4396(2) 0.98965(17) 0.17773(13) 0.0292(6) Uani 1 1 d . . . . .
C9 C 0.7444(2) 1.10951(14) 0.22359(15) 0.0316(6) Uani 1 1 d . . . . .
H9A H 0.784080 1.110772 0.191047 0.047 Uiso 1 1 calc R U . . .
H9B H 0.793781 1.106251 0.263789 0.047 Uiso 1 1 calc R U . . .
H9C H 0.725623 1.155041 0.237617 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5291(2) 0.91520(14) 0.11320(12) 0.0223(5) Uani 1 1 d . . . . .
C7 C 0.4348(2) 0.92345(16) 0.13117(13) 0.0277(5) Uani 1 1 d . . . . .
H7 H 0.365522 0.882291 0.110750 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3372(3) 0.9978(2) 0.19686(16) 0.0441(8) Uani 1 1 d . . . . .
H10A H 0.323551 1.042197 0.191764 0.066 Uiso 1 1 calc R U . . .
H10B H 0.351582 1.002904 0.244394 0.066 Uiso 1 1 calc R U . . .
H10C H 0.270098 0.953578 0.166798 0.066 Uiso 1 1 calc R U . . .
C12 C 0.9579(2) 0.85908(16) 0.12488(14) 0.0306(6) Uani 1 1 d . . . . .
C11 C 0.5150(2) 0.84186(14) 0.06038(13) 0.0295(5) Uani 1 1 d . . . . .
H11A H 0.467598 0.836434 0.015373 0.044 Uiso 1 1 calc R U . . .
H11B H 0.478376 0.800972 0.071986 0.044 Uiso 1 1 calc R U . . .
H11C H 0.589878 0.840436 0.059411 0.044 Uiso 1 1 calc R U . . .
C13 C 1.0191(3) 0.82397(19) 0.13402(16) 0.0433(8) Uani 1 1 d . . . . .
C15 C 0.8706(2) 0.88020(15) -0.00190(13) 0.0292(5) Uani 1 1 d . . . . .
H15A H 0.801142 0.857507 -0.042456 0.044 Uiso 1 1 calc R U . . .
H15B H 0.904503 0.842298 0.002382 0.044 Uiso 1 1 calc R U . . .
H15C H 0.924913 0.920338 -0.006377 0.044 Uiso 1 1 calc R U . . .
C14 C 1.0930(4) 0.7792(3) 0.1440(2) 0.0719(13) Uani 1 1 d . . . . .
H14A H 1.081344 0.741764 0.099647 0.108 Uiso 1 1 calc R U . . .
H14B H 1.073821 0.754242 0.173803 0.108 Uiso 1 1 calc R U . . .
H14C H 1.172893 0.812012 0.165052 0.108 Uiso 1 1 calc R U . . .
C20 C 1.0595(3) 1.06582(18) 0.15980(15) 0.0407(7) Uani 1 1 d . . . . .
H20A H 1.071921 1.020506 0.135071 0.061 Uiso 1 1 calc R U . . .
H20B H 1.131397 1.107910 0.180496 0.061 Uiso 1 1 calc R U . . .
H20C H 1.003358 1.076106 0.127954 0.061 Uiso 1 1 calc R U . . .
C21 C 1.0279(2) 1.14780(15) 0.27944(17) 0.0395(7) Uani 1 1 d . . . . .
H21A H 0.985650 1.169419 0.251805 0.059 Uiso 1 1 calc R U . . .
H21B H 1.109188 1.177514 0.297875 0.059 Uiso 1 1 calc R U . . .
H21C H 1.000377 1.147733 0.317187 0.059 Uiso 1 1 calc R U . . .
C22 C 1.1222(2) 1.03523(17) 0.27911(15) 0.0346(6) Uani 1 1 d . . . . .
H22A H 1.125033 0.986486 0.254001 0.052 Uiso 1 1 calc R U . . .
H22B H 1.109090 1.035623 0.321329 0.052 Uiso 1 1 calc R U . . .
H22C H 1.194510 1.074161 0.290347 0.052 Uiso 1 1 calc R U . . .
C23 C 0.7044(3) 0.74971(14) 0.13005(13) 0.0325(6) Uani 1 1 d . . . . .
H23A H 0.639212 0.746805 0.093671 0.049 Uiso 1 1 calc R U . . .
H23B H 0.681976 0.708708 0.144903 0.049 Uiso 1 1 calc R U . . .
H23C H 0.766692 0.745917 0.112828 0.049 Uiso 1 1 calc R U . . .
C25 C 0.8545(2) 0.82365(15) 0.26560(13) 0.0279(5) Uani 1 1 d . . . . .
H25A H 0.817721 0.778860 0.272184 0.042 Uiso 1 1 calc R U . . .
H25B H 0.883693 0.866952 0.308913 0.042 Uiso 1 1 calc R U . . .
H25C H 0.917680 0.817396 0.250084 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6307(2) 0.83169(15) 0.23039(13) 0.0266(5) Uani 1 1 d . . . . .
H24A H 0.568585 0.836198 0.197324 0.040 Uiso 1 1 calc R U . . .
H24B H 0.653191 0.871981 0.275058 0.040 Uiso 1 1 calc R U . . .
H24C H 0.605074 0.783472 0.234260 0.040 Uiso 1 1 calc R U . . .
C27 C 0.43447(18) 0.82527(12) 0.42236(11) 0.0158(4) Uani 1 1 d . . . . .
C26 C 0.49471(18) 0.82229(12) 0.48086(11) 0.0166(4) Uani 1 1 d . . . . .
C28 C 0.13885(19) 0.62379(13) 0.43704(12) 0.0195(4) Uani 1 1 d . . . . .
C29 C 0.0469(2) 0.59280(15) 0.45379(13) 0.0255(5) Uani 1 1 d . . . . .
H29 H 0.001484 0.541789 0.428249 0.031 Uiso 1 1 calc R U . . .
C30 C 0.0197(2) 0.63444(16) 0.50693(13) 0.0287(6) Uani 1 1 d . . . . .
C31 C 0.0889(2) 0.70797(15) 0.54397(13) 0.0254(5) Uani 1 1 d . . . . .
H31 H 0.071759 0.737219 0.580568 0.030 Uiso 1 1 calc R U . . .
C32 C 0.1832(2) 0.74092(13) 0.52952(12) 0.0206(5) Uani 1 1 d . . . . .
C33 C 0.1620(2) 0.57519(13) 0.37864(12) 0.0231(5) Uani 1 1 d . . . . .
H33A H 0.116397 0.522977 0.365446 0.035 Uiso 1 1 calc R U . . .
H33B H 0.243023 0.581092 0.392687 0.035 Uiso 1 1 calc R U . . .
H33C H 0.141824 0.589801 0.339667 0.035 Uiso 1 1 calc R U . . .
C34 C -0.0817(2) 0.5995(2) 0.52370(16) 0.0417(7) Uani 1 1 d . . . . .
H34A H -0.150702 0.601924 0.494583 0.063 Uiso 1 1 calc R U . . .
H34B H -0.069568 0.626591 0.571777 0.063 Uiso 1 1 calc R U . . .
H34C H -0.090210 0.547238 0.515594 0.063 Uiso 1 1 calc R U . . .
C35 C 0.2538(2) 0.82079(14) 0.57554(13) 0.0265(5) Uani 1 1 d . . . . .
H35A H 0.318256 0.837298 0.561373 0.040 Uiso 1 1 calc R U . . .
H35B H 0.282119 0.824767 0.622812 0.040 Uiso 1 1 calc R U . . .
H35C H 0.206794 0.852272 0.572375 0.040 Uiso 1 1 calc R U . . .
C36 C 0.6079(2) 0.88088(13) 0.52752(12) 0.0230(5) Uani 1 1 d . . . . .
H36A H 0.637685 0.909820 0.502970 0.034 Uiso 1 1 calc R U . . .
H36B H 0.661314 0.856877 0.542719 0.034 Uiso 1 1 calc R U . . .
H36C H 0.598449 0.914154 0.567303 0.034 Uiso 1 1 calc R U . . .
C37 C 0.47556(19) 0.87876(12) 0.39593(11) 0.0182(4) Uani 1 1 d . . . . .
C38 C 0.5032(2) 0.92061(13) 0.36920(12) 0.0221(5) Uani 1 1 d . . . . .
C39 C 0.5388(2) 0.97244(14) 0.33733(13) 0.0288(5) Uani 1 1 d . . . . .
H39A H 0.503160 0.947233 0.287548 0.043 Uiso 1 1 calc R U . . .
H39B H 0.621822 0.989036 0.350025 0.043 Uiso 1 1 calc R U . . .
H39C H 0.515344 1.015688 0.353123 0.043 Uiso 1 1 calc R U . . .
C40 C 0.20946(19) 0.69908(13) 0.47455(11) 0.0175(4) Uani 1 1 d . . . . .
C41 C 0.49243(19) 0.74096(13) 0.55097(11) 0.0194(5) Uani 1 1 d . . . . .
C42 C 0.5408(2) 0.80167(14) 0.62366(12) 0.0268(5) Uani 1 1 d . . . . .
H42A H 0.599663 0.844561 0.625939 0.040 Uiso 1 1 calc R U . . .
H42B H 0.573990 0.781687 0.656341 0.040 Uiso 1 1 calc R U . . .
H42C H 0.479450 0.817418 0.634961 0.040 Uiso 1 1 calc R U . . .
C43 C 0.4104(2) 0.67246(14) 0.55190(13) 0.0248(5) Uani 1 1 d . . . . .
H43A H 0.374367 0.633798 0.505593 0.037 Uiso 1 1 calc R U . . .
H43B H 0.351719 0.686305 0.568384 0.037 Uiso 1 1 calc R U . . .
H43C H 0.452495 0.653350 0.582329 0.037 Uiso 1 1 calc R U . . .
C44 C 0.5876(2) 0.71636(15) 0.53142(13) 0.0264(5) Uani 1 1 d . . . . .
H44A H 0.553831 0.671597 0.489080 0.040 Uiso 1 1 calc R U . . .
H44B H 0.631714 0.705323 0.568133 0.040 Uiso 1 1 calc R U . . .
H44C H 0.637746 0.756476 0.524583 0.040 Uiso 1 1 calc R U . . .
C45 C 0.4819(3) 0.6709(2) 0.34707(15) 0.0547(10) Uani 1 1 d . . . . .
H45A H 0.508639 0.645044 0.311892 0.082 Uiso 1 1 calc R U . . .
H45B H 0.473152 0.643038 0.376350 0.082 Uiso 1 1 calc R U . . .
H45C H 0.537440 0.721134 0.374812 0.082 Uiso 1 1 calc R U . . .
C46 C 0.2653(3) 0.57996(15) 0.25227(15) 0.0383(7) Uani 1 1 d . . . . .
H46A H 0.187382 0.575277 0.228081 0.058 Uiso 1 1 calc R U . . .
H46B H 0.263666 0.550045 0.280279 0.058 Uiso 1 1 calc R U . . .
H46C H 0.300910 0.562143 0.219019 0.058 Uiso 1 1 calc R U . . .
C47 C 0.3700(3) 0.71476(16) 0.24415(15) 0.0371(7) Uani 1 1 d . . . . .
H47A H 0.402991 0.684925 0.215650 0.056 Uiso 1 1 calc R U . . .
H47B H 0.422181 0.766490 0.267434 0.056 Uiso 1 1 calc R U . . .
H47C H 0.297111 0.713141 0.215337 0.056 Uiso 1 1 calc R U . . .
C48 C 0.0714(2) 0.82823(15) 0.41885(14) 0.0274(5) Uani 1 1 d . . . . .
H48A H 0.014203 0.789421 0.376240 0.041 Uiso 1 1 calc R U . . .
H48B H 0.048991 0.872529 0.430484 0.041 Uiso 1 1 calc R U . . .
H48C H 0.077073 0.809729 0.455687 0.041 Uiso 1 1 calc R U . . .
C49 C 0.1837(2) 0.89148(16) 0.34305(14) 0.0313(6) Uani 1 1 d . . . . .
H49A H 0.129871 0.852238 0.299585 0.047 Uiso 1 1 calc R U . . .
H49B H 0.255905 0.912239 0.337442 0.047 Uiso 1 1 calc R U . . .
H49C H 0.152176 0.931043 0.357174 0.047 Uiso 1 1 calc R U . . .
C50 C 0.2997(2) 0.93554(14) 0.48280(13) 0.0309(6) Uani 1 1 d . . . . .
H50A H 0.370882 0.956564 0.476252 0.046 Uiso 1 1 calc R U . . .
H50B H 0.316559 0.922717 0.523056 0.046 Uiso 1 1 calc R U . . .
H50C H 0.261161 0.972310 0.489527 0.046 Uiso 1 1 calc R U . . .
C51 C 0.67629(18) 0.34284(12) 0.16558(11) 0.0164(4) Uani 1 1 d . . . . .
C52 C 0.64005(18) 0.38210(12) 0.12977(11) 0.0166(4) Uani 1 1 d . . . . .
C53 C 0.51911(19) 0.41520(13) 0.28300(11) 0.0186(4) Uani 1 1 d . . . . .
C54 C 0.4249(2) 0.35255(14) 0.26897(12) 0.0238(5) Uani 1 1 d . . . . .
C55 C 0.3565(2) 0.35744(16) 0.30947(14) 0.0306(6) Uani 1 1 d . . . . .
H55 H 0.293315 0.314742 0.299082 0.037 Uiso 1 1 calc R U . . .
C56 C 0.3775(2) 0.42200(17) 0.36388(15) 0.0341(6) Uani 1 1 d . . . . .
C57 C 0.4701(2) 0.48371(16) 0.37777(14) 0.0309(6) Uani 1 1 d . . . . .
H57 H 0.486338 0.528648 0.415157 0.037 Uiso 1 1 calc R U . . .
C58 C 0.5399(2) 0.48171(14) 0.33863(12) 0.0227(5) Uani 1 1 d . . . . .
C59 C 0.3913(2) 0.27875(15) 0.21043(13) 0.0300(6) Uani 1 1 d . . . . .
H59A H 0.317766 0.269230 0.176706 0.045 Uiso 1 1 calc R U . . .
H59B H 0.385064 0.238789 0.227749 0.045 Uiso 1 1 calc R U . . .
H59C H 0.449247 0.280361 0.188888 0.045 Uiso 1 1 calc R U . . .
C60 C 0.3031(3) 0.4260(2) 0.4073(2) 0.0529(10) Uani 1 1 d . . . . .
H60A H 0.250750 0.375877 0.395319 0.079 Uiso 1 1 calc R U . . .
H60B H 0.259325 0.458139 0.399099 0.079 Uiso 1 1 calc R U . . .
H60C H 0.351059 0.446703 0.455679 0.079 Uiso 1 1 calc R U . . .
C61 C 0.6382(2) 0.55041(14) 0.35699(13) 0.0271(5) Uani 1 1 d . . . . .
H61A H 0.707759 0.537919 0.360712 0.041 Uiso 1 1 calc R U . . .
H61B H 0.647484 0.587697 0.400820 0.041 Uiso 1 1 calc R U . . .
H61C H 0.623836 0.570621 0.321455 0.041 Uiso 1 1 calc R U . . .
C62 C 0.7082(2) 0.27607(13) 0.13449(12) 0.0231(5) Uani 1 1 d . . . . .
H62A H 0.680775 0.259878 0.084654 0.035 Uiso 1 1 calc R U . . .
H62B H 0.673487 0.235378 0.146892 0.035 Uiso 1 1 calc R U . . .
H62C H 0.791229 0.289633 0.151742 0.035 Uiso 1 1 calc R U . . .
C63 C 0.63695(19) 0.36894(12) 0.06165(11) 0.0189(4) Uani 1 1 d . . . . .
C64 C 0.6337(2) 0.36241(14) 0.00503(12) 0.0241(5) Uani 1 1 d . . . . .
C65 C 0.6337(3) 0.35438(16) -0.06377(13) 0.0340(6) Uani 1 1 d . . . . .
H65A H 0.607754 0.301335 -0.092953 0.051 Uiso 1 1 calc R U . . .
H65B H 0.710938 0.378946 -0.061174 0.051 Uiso 1 1 calc R U . . .
H65C H 0.582316 0.377498 -0.083111 0.051 Uiso 1 1 calc R U . . .
C66 C 0.72529(19) 0.34299(13) 0.28764(11) 0.0185(4) Uani 1 1 d . . . . .
C67 C 0.8389(2) 0.33422(14) 0.28388(12) 0.0239(5) Uani 1 1 d . . . . .
H67A H 0.823930 0.286547 0.247377 0.036 Uiso 1 1 calc R U . . .
H67B H 0.884234 0.335387 0.327603 0.036 Uiso 1 1 calc R U . . .
H67C H 0.880995 0.375149 0.274264 0.036 Uiso 1 1 calc R U . . .
C68 C 0.6471(2) 0.27101(13) 0.28525(12) 0.0235(5) Uani 1 1 d . . . . .
H68A H 0.622092 0.231911 0.239602 0.035 Uiso 1 1 calc R U . . .
H68B H 0.580633 0.279511 0.295388 0.035 Uiso 1 1 calc R U . . .
H68C H 0.688512 0.255384 0.319213 0.035 Uiso 1 1 calc R U . . .
C69 C 0.7552(2) 0.40525(13) 0.35710(11) 0.0223(5) Uani 1 1 d . . . . .
H69A H 0.803921 0.452012 0.358739 0.033 Uiso 1 1 calc R U . . .
H69B H 0.795591 0.392204 0.393485 0.033 Uiso 1 1 calc R U . . .
H69C H 0.685145 0.411359 0.363511 0.033 Uiso 1 1 calc R U . . .
C70 C 0.3636(2) 0.29010(14) 0.04840(12) 0.0266(5) Uani 1 1 d . . . . .
H70A H 0.287152 0.269418 0.013699 0.040 Uiso 1 1 calc R U . . .
H70B H 0.365884 0.264958 0.080461 0.040 Uiso 1 1 calc R U . . .
H70C H 0.419176 0.282438 0.026198 0.040 Uiso 1 1 calc R U . . .
C71 C 0.2802(2) 0.39523(16) 0.12414(14) 0.0301(6) Uani 1 1 d . . . . .
H71A H 0.208075 0.364335 0.086418 0.045 Uiso 1 1 calc R U . . .
H71B H 0.283267 0.447172 0.140649 0.045 Uiso 1 1 calc R U . . .
H71C H 0.285555 0.377413 0.161414 0.045 Uiso 1 1 calc R U . . .
C72 C 0.3708(2) 0.42106(15) 0.02427(13) 0.0297(6) Uani 1 1 d . . . . .
H72A H 0.426365 0.415302 0.001619 0.045 Uiso 1 1 calc R U . . .
H72B H 0.377657 0.473677 0.042208 0.045 Uiso 1 1 calc R U . . .
H72C H 0.293768 0.391291 -0.008697 0.045 Uiso 1 1 calc R U . . .
C73 C 0.8835(2) 0.51150(14) 0.24594(14) 0.0284(5) Uani 1 1 d . . . . .
H73A H 0.872933 0.463653 0.211211 0.043 Uiso 1 1 calc R U . . .
H73B H 0.886311 0.505606 0.289029 0.043 Uiso 1 1 calc R U . . .
H73C H 0.954902 0.548667 0.252829 0.043 Uiso 1 1 calc R U . . .
C74 C 0.8079(2) 0.63287(14) 0.28561(14) 0.0304(6) Uani 1 1 d . . . . .
H74A H 0.877443 0.666285 0.285919 0.046 Uiso 1 1 calc R U . . .
H74B H 0.822096 0.627643 0.329685 0.046 Uiso 1 1 calc R U . . .
H74C H 0.746828 0.653704 0.277812 0.046 Uiso 1 1 calc R U . . .
C75 C 0.7907(2) 0.56689(15) 0.14808(13) 0.0280(5) Uani 1 1 d . . . . .
H75A H 0.782445 0.522024 0.110467 0.042 Uiso 1 1 calc R U . . .
H75B H 0.867797 0.602876 0.164241 0.042 Uiso 1 1 calc R U . . .
H75C H 0.735108 0.589129 0.132009 0.042 Uiso 1 1 calc R U . . .
C1_3 C -0.0667(3) 0.5416(2) 0.01537(19) 0.0553(7) Uani 1 1 d . U . A 3
H1_3 H -0.113384 0.570364 0.025686 0.066 Uiso 1 1 calc R U . A 3
C2_3 C 0.0282(3) 0.5496(2) 0.0666(2) 0.0537(7) Uani 1 1 d . U . A 3
H2_3 H 0.047279 0.583480 0.112041 0.064 Uiso 1 1 calc R U . A 3
C3_3 C 0.0948(3) 0.5076(2) 0.05075(19) 0.0531(7) Uani 1 1 d . U . A 3
H3_3 H 0.160511 0.512504 0.085558 0.064 Uiso 1 1 calc R U . A 3
C1_4 C 0.0434(4) 0.3767(3) 0.1839(3) 0.0819(9) Uani 1 1 d . U . B 4
H1_4 H 0.076780 0.419456 0.225493 0.098 Uiso 1 1 calc R U . B 4
C2_4 C 0.0538(4) 0.3015(3) 0.1793(3) 0.0793(9) Uani 1 1 d . U . B 4
H2_4 H 0.093449 0.293159 0.217485 0.095 Uiso 1 1 calc R U . B 4
C3_4 C 0.0007(4) 0.2465(3) 0.1146(2) 0.0720(8) Uani 1 1 d . U . B 4
H3_4 H 0.003812 0.198046 0.107830 0.086 Uiso 1 1 calc R U . B 4
C4_4 C -0.0563(4) 0.2585(3) 0.0598(3) 0.0842(9) Uani 1 1 d . U . B 4
H4_4 H -0.093450 0.218108 0.016669 0.101 Uiso 1 1 calc R U . B 4
C5_4 C -0.0609(4) 0.3258(3) 0.0655(3) 0.0859(9) Uani 1 1 d . U . B 4
H5_4 H -0.096176 0.334615 0.026621 0.103 Uiso 1 1 calc R U . B 4
C6_4 C -0.0163(4) 0.3781(3) 0.1251(3) 0.0786(9) Uani 1 1 d . U . B 4
H6_4 H -0.027098 0.424085 0.128003 0.094 Uiso 1 1 calc R U . B 4
C1_5 C 1.2348(3) 1.1676(2) 0.58923(18) 0.0501(6) Uani 1 1 d . U . C 5
H1_5 H 1.289744 1.179937 0.632546 0.060 Uiso 1 1 calc R U . C 5
C2_5 C 1.2194(3) 1.2228(2) 0.56740(17) 0.0467(6) Uani 1 1 d . U . C 5
H2_5 H 1.262934 1.273529 0.595706 0.056 Uiso 1 1 calc R U . C 5
C3_5 C 1.1418(3) 1.2049(2) 0.50534(17) 0.0463(6) Uani 1 1 d . U . C 5
H3_5 H 1.131007 1.243334 0.490384 0.056 Uiso 1 1 calc R U . C 5
C4_5 C 1.0791(3) 1.1324(2) 0.46404(18) 0.0516(6) Uani 1 1 d . U . C 5
H4_5 H 1.025458 1.120900 0.420511 0.062 Uiso 1 1 calc R U . C 5
C5_5 C 1.0920(3) 1.0766(2) 0.48405(19) 0.0555(7) Uani 1 1 d . U . C 5
H5_5 H 1.048121 1.026236 0.454662 0.067 Uiso 1 1 calc R U . C 5
C6_5 C 1.1697(3) 1.0932(2) 0.54779(19) 0.0532(6) Uani 1 1 d . U . C 5
H6_5 H 1.178386 1.054601 0.562986 0.064 Uiso 1 1 calc R U . C 5
C1_1 C 0.6811(5) 1.0480(3) 0.0429(3) 0.0309(9) Uani 0.581(7) 1 d D U P D 1
H1A_1 H 0.651926 1.066472 0.007929 0.046 Uiso 0.581(7) 1 calc R U P D 1
H1B_1 H 0.746876 1.088009 0.080277 0.046 Uiso 0.581(7) 1 calc R U P D 1
H1C_1 H 0.621343 1.031860 0.060705 0.046 Uiso 0.581(7) 1 calc R U P D 1
C2_1 C 0.6132(4) 0.9190(3) -0.0467(3) 0.0321(9) Uani 0.581(7) 1 d D U P D 1
H2A_1 H 0.588814 0.935318 -0.084141 0.048 Uiso 0.581(7) 1 calc R U P D 1
H2B_1 H 0.550957 0.907154 -0.029562 0.048 Uiso 0.581(7) 1 calc R U P D 1
H2C_1 H 0.633662 0.874621 -0.063492 0.048 Uiso 0.581(7) 1 calc R U P D 1
C3_1 C 0.7172(3) 0.9819(2) 0.0113(2) 0.0271(7) Uani 0.581(7) 1 d D U P D 1
C4_1 C 0.8061(4) 1.0117(3) -0.0180(3) 0.0299(10) Uani 0.581(7) 1 d D U P D 1
H4A_1 H 0.814261 0.969733 -0.051357 0.045 Uiso 0.581(7) 1 calc R U P D 1
H4B_1 H 0.879483 1.040881 0.019053 0.045 Uiso 0.581(7) 1 calc R U P D 1
H4C_1 H 0.781188 1.043418 -0.040543 0.045 Uiso 0.581(7) 1 calc R U P D 1
C1_10 C 0.6367(6) 1.0156(5) 0.0237(4) 0.0300(10) Uani 0.419(7) 1 d D U P D 2
H1A_10 H 0.612677 1.034974 -0.011415 0.045 Uiso 0.419(7) 1 calc R U P D 2
H1B_10 H 0.677305 1.057099 0.068178 0.045 Uiso 0.419(7) 1 calc R U P D 2
H1C_10 H 0.569551 0.982038 0.025630 0.045 Uiso 0.419(7) 1 calc R U P D 2
C2_10 C 0.6492(7) 0.9050(3) -0.0620(3) 0.0361(12) Uani 0.419(7) 1 d D U P D 2
H2A_10 H 0.696588 0.900830 -0.090596 0.054 Uiso 0.4186 1 calc . U P D 2
H2B_10 H 0.579783 0.911752 -0.085823 0.054 Uiso 0.4186 1 calc . U P D 2
H2C_10 H 0.628783 0.859526 -0.052983 0.054 Uiso 0.4186 1 calc . U P D 2
C3_10 C 0.7158(4) 0.9725(3) 0.0060(3) 0.0279(8) Uani 0.419(7) 1 d D U P D 2
C4_10 C 0.8121(5) 1.0275(4) -0.0021(4) 0.0302(12) Uani 0.419(7) 1 d D U P D 2
H4A_10 H 0.865808 1.003144 -0.013697 0.045 Uiso 0.419(7) 1 calc R U P D 2
H4B_10 H 0.852037 1.071261 0.040888 0.045 Uiso 0.419(7) 1 calc R U P D 2
H4C_10 H 0.779927 1.043147 -0.038612 0.045 Uiso 0.419(7) 1 calc R U P D 2


_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 B1 2.010(3) . ?
Rh1 C2 2.013(2) . ?
Rh1 P1 2.3078(8) . ?
Rh1 P2 2.3167(8) . ?
Rh1 Cl1 2.4320(8) . ?
C1 C2 1.350(3) . ?
C1 N1 1.432(3) . ?
C1 C15 1.505(3) . ?
P1 C21 1.817(3) . ?
P1 C22 1.818(3) . ?
P1 C20 1.822(3) . ?
N1 B1 1.429(3) . ?
N1 C3_10 1.495(6) . ?
N1 C3_1 1.522(5) . ?
B1 C3 1.588(3) . ?
Rh2 C27 2.008(2) . ?
Rh2 B2 2.027(2) . ?
Rh2 P3 2.3034(7) . ?
Rh2 P4 2.3088(7) . ?
Rh2 Cl2 2.4458(8) . ?
C2 C12 1.425(3) . ?
P2 C24 1.813(3) . ?
P2 C23 1.814(3) . ?
P2 C25 1.819(2) . ?
N2 B2 1.433(3) . ?
N2 C26 1.434(3) . ?
N2 C41 1.502(3) . ?
B2 C40 1.593(3) . ?
Rh3 C52 2.011(2) . ?
Rh3 B3 2.019(2) . ?
Rh3 P5 2.3044(8) . ?
Rh3 P6 2.3152(8) . ?
Rh3 Cl3 2.4479(8) . ?
C3 C8 1.406(3) . ?
C3 C4 1.414(3) . ?
P3 C48 1.812(3) . ?
P3 C50 1.814(3) . ?
P3 C49 1.821(2) . ?
N3 C51 1.428(3) . ?
N3 B3 1.437(3) . ?
N3 C66 1.506(3) . ?
B3 C53 1.594(3) . ?
P5 C73 1.807(2) . ?
P5 C74 1.815(3) . ?
P5 C75 1.822(2) . ?
C5 C6 1.384(4) . ?
C5 C4 1.390(3) . ?
C5 H5 0.9500 . ?
P4 C45 1.798(3) . ?
P4 C47 1.809(3) . ?
P4 C46 1.820(3) . ?
C4 C9 1.504(4) . ?
P6 C71 1.814(3) . ?
P6 C70 1.816(3) . ?
P6 C72 1.824(3) . ?
C6 C7 1.384(4) . ?
C6 C10 1.515(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 C7 1.402(3) . ?
C8 C11 1.506(4) . ?
C7 H7 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.198(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.480(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 C26 1.350(3) . ?
C27 C37 1.423(3) . ?
C26 C36 1.503(3) . ?
C28 C29 1.391(3) . ?
C28 C40 1.412(3) . ?
C28 C33 1.502(3) . ?
C29 C30 1.391(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(4) . ?
C30 C34 1.516(3) . ?
C31 C32 1.399(3) . ?
C31 H31 0.9500 . ?
C32 C40 1.415(3) . ?
C32 C35 1.506(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.197(3) . ?
C38 C39 1.467(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C43 1.529(3) . ?
C41 C44 1.538(3) . ?
C41 C42 1.539(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.350(3) . ?
C51 C62 1.510(3) . ?
C52 C63 1.424(3) . ?
C53 C54 1.412(3) . ?
C53 C58 1.419(3) . ?
C54 C55 1.401(3) . ?
C54 C59 1.511(4) . ?
C55 C56 1.380(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.390(4) . ?
C56 C60 1.512(4) . ?
C57 C58 1.391(3) . ?
C57 H57 0.9500 . ?
C58 C61 1.496(4) . ?
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 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.197(3) . ?
C64 C65 1.468(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.527(3) . ?
C66 C69 1.532(3) . ?
C66 C67 1.540(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C1_3 C2_3 1.376(5) . ?
C1_3 C3_3 1.380(5) 2_565 ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.375(5) . ?
C2_3 H2_3 0.9500 . ?
C3_3 H3_3 0.9500 . ?
C1_4 C6_4 1.339(7) . ?
C1_4 C2_4 1.520(7) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.377(6) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.363(7) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.332(7) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.281(7) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C2_5 1.367(5) . ?
C1_5 C6_5 1.396(5) . ?
C1_5 H1_5 0.9500 . ?
C2_5 C3_5 1.353(5) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.362(5) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.348(5) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.387(5) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_1 C3_1 1.536(5) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.539(5) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 C4_1 1.538(4) . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C1_10 C3_10 1.536(5) . ?
C1_10 H1A_10 0.9800 . ?
C1_10 H1B_10 0.9800 . ?
C1_10 H1C_10 0.9800 . ?
C2_10 C3_10 1.539(5) . ?
C2_10 H2A_10 0.9799 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?
C3_10 C4_10 1.538(4) . ?
C4_10 H4A_10 0.9800 . ?
C4_10 H4B_10 0.9800 . ?
C4_10 H4C_10 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
B1 Rh1 C2 75.89(10) . . ?
B1 Rh1 P1 98.09(8) . . ?
C2 Rh1 P1 86.18(7) . . ?
B1 Rh1 P2 103.72(8) . . ?
C2 Rh1 P2 92.49(7) . . ?
P1 Rh1 P2 157.13(2) . . ?
B1 Rh1 Cl1 116.36(8) . . ?
C2 Rh1 Cl1 167.59(7) . . ?
P1 Rh1 Cl1 89.90(3) . . ?
P2 Rh1 Cl1 86.56(3) . . ?
C2 C1 N1 113.5(2) . . ?
C2 C1 C15 122.0(2) . . ?
N1 C1 C15 124.4(2) . . ?
C21 P1 C22 101.14(14) . . ?
C21 P1 C20 101.95(15) . . ?
C22 P1 C20 102.18(14) . . ?
C21 P1 Rh1 123.90(10) . . ?
C22 P1 Rh1 102.61(10) . . ?
C20 P1 Rh1 121.17(10) . . ?
B1 N1 C1 110.20(19) . . ?
B1 N1 C3_10 129.5(3) . . ?
C1 N1 C3_10 120.1(3) . . ?
B1 N1 C3_1 124.7(2) . . ?
C1 N1 C3_1 125.1(2) . . ?
N1 B1 C3 129.7(2) . . ?
N1 B1 Rh1 117.32(17) . . ?
C3 B1 Rh1 112.57(16) . . ?
C27 Rh2 B2 75.81(9) . . ?
C27 Rh2 P3 90.04(6) . . ?
B2 Rh2 P3 97.41(7) . . ?
C27 Rh2 P4 87.00(6) . . ?
B2 Rh2 P4 99.30(7) . . ?
P3 Rh2 P4 161.75(2) . . ?
C27 Rh2 Cl2 158.48(6) . . ?
B2 Rh2 Cl2 125.67(7) . . ?
P3 Rh2 Cl2 88.37(3) . . ?
P4 Rh2 Cl2 87.83(3) . . ?
C1 C2 C12 123.0(2) . . ?
C1 C2 Rh1 119.59(18) . . ?
C12 C2 Rh1 117.40(18) . . ?
C24 P2 C23 103.02(13) . . ?
C24 P2 C25 103.75(12) . . ?
C23 P2 C25 100.88(13) . . ?
C24 P2 Rh1 118.73(9) . . ?
C23 P2 Rh1 123.75(9) . . ?
C25 P2 Rh1 103.57(9) . . ?
B2 N2 C26 109.97(17) . . ?
B2 N2 C41 128.59(18) . . ?
C26 N2 C41 121.16(18) . . ?
N2 B2 C40 126.83(19) . . ?
N2 B2 Rh2 117.65(16) . . ?
C40 B2 Rh2 115.17(15) . . ?
C52 Rh3 B3 75.85(9) . . ?
C52 Rh3 P5 86.66(7) . . ?
B3 Rh3 P5 95.67(7) . . ?
C52 Rh3 P6 90.46(7) . . ?
B3 Rh3 P6 100.53(8) . . ?
P5 Rh3 P6 162.32(2) . . ?
C52 Rh3 Cl3 159.69(6) . . ?
B3 Rh3 Cl3 124.37(7) . . ?
P5 Rh3 Cl3 89.09(3) . . ?
P6 Rh3 Cl3 87.59(3) . . ?
C8 C3 C4 117.5(2) . . ?
C8 C3 B1 119.5(2) . . ?
C4 C3 B1 122.9(2) . . ?
C48 P3 C50 105.55(13) . . ?
C48 P3 C49 102.95(12) . . ?
C50 P3 C49 100.74(13) . . ?
C48 P3 Rh2 116.93(9) . . ?
C50 P3 Rh2 120.35(10) . . ?
C49 P3 Rh2 107.79(9) . . ?
C51 N3 B3 109.92(17) . . ?
C51 N3 C66 123.93(18) . . ?
B3 N3 C66 126.15(18) . . ?
N3 B3 C53 125.5(2) . . ?
N3 B3 Rh3 116.71(16) . . ?
C53 B3 Rh3 117.37(16) . . ?
C73 P5 C74 101.88(13) . . ?
C73 P5 C75 103.00(13) . . ?
C74 P5 C75 102.08(13) . . ?
C73 P5 Rh3 121.79(9) . . ?
C74 P5 Rh3 121.20(9) . . ?
C75 P5 Rh3 103.83(9) . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C45 P4 C47 104.47(18) . . ?
C45 P4 C46 101.07(17) . . ?
C47 P4 C46 100.72(14) . . ?
C45 P4 Rh2 120.43(10) . . ?
C47 P4 Rh2 104.00(10) . . ?
C46 P4 Rh2 123.13(10) . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 C9 118.7(2) . . ?
C3 C4 C9 120.5(2) . . ?
C71 P6 C70 104.43(13) . . ?
C71 P6 C72 103.11(13) . . ?
C70 P6 C72 101.29(12) . . ?
C71 P6 Rh3 117.59(9) . . ?
C70 P6 Rh3 120.14(9) . . ?
C72 P6 Rh3 107.84(9) . . ?
C7 C6 C5 117.9(2) . . ?
C7 C6 C10 121.6(3) . . ?
C5 C6 C10 120.6(3) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 C3 120.0(2) . . ?
C7 C8 C11 118.4(2) . . ?
C3 C8 C11 121.5(2) . . ?
C6 C7 C8 122.1(2) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C12 C2 176.0(3) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C13 C14 178.8(5) . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 H21A 109.5 . . ?
P1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C22 H22A 109.5 . . ?
P1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23A 109.5 . . ?
P2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C25 H25A 109.5 . . ?
P2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P2 C24 H24A 109.5 . . ?
P2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C27 C37 123.9(2) . . ?
C26 C27 Rh2 120.61(16) . . ?
C37 C27 Rh2 115.35(16) . . ?
C27 C26 N2 113.62(19) . . ?
C27 C26 C36 121.9(2) . . ?
N2 C26 C36 123.63(19) . . ?
C29 C28 C40 120.7(2) . . ?
C29 C28 C33 118.5(2) . . ?
C40 C28 C33 120.8(2) . . ?
C28 C29 C30 121.8(2) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C31 C30 C29 117.7(2) . . ?
C31 C30 C34 121.6(3) . . ?
C29 C30 C34 120.7(3) . . ?
C30 C31 C32 122.3(2) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C31 C32 C40 120.1(2) . . ?
C31 C32 C35 116.8(2) . . ?
C40 C32 C35 123.1(2) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C26 C36 H36A 109.5 . . ?
C26 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C26 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C27 175.0(2) . . ?
C37 C38 C39 179.1(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C28 C40 C32 117.4(2) . . ?
C28 C40 B2 122.6(2) . . ?
C32 C40 B2 120.0(2) . . ?
N2 C41 C43 110.55(18) . . ?
N2 C41 C44 110.14(18) . . ?
C43 C41 C44 106.1(2) . . ?
N2 C41 C42 111.92(19) . . ?
C43 C41 C42 107.48(19) . . ?
C44 C41 C42 110.5(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P4 C45 H45A 109.5 . . ?
P4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
P4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P4 C46 H46A 109.5 . . ?
P4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
P4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
P4 C47 H47A 109.5 . . ?
P4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
P4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
P3 C48 H48A 109.5 . . ?
P3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
P3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
P3 C49 H49A 109.5 . . ?
P3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
P3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
P3 C50 H50A 109.5 . . ?
P3 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
P3 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N3 113.39(19) . . ?
C52 C51 C62 122.5(2) . . ?
N3 C51 C62 123.68(19) . . ?
C51 C52 C63 123.9(2) . . ?
C51 C52 Rh3 120.13(16) . . ?
C63 C52 Rh3 115.92(16) . . ?
C54 C53 C58 117.4(2) . . ?
C54 C53 B3 120.1(2) . . ?
C58 C53 B3 122.5(2) . . ?
C55 C54 C53 120.1(2) . . ?
C55 C54 C59 116.9(2) . . ?
C53 C54 C59 123.0(2) . . ?
C56 C55 C54 122.4(3) . . ?
C56 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
C55 C56 C57 117.6(2) . . ?
C55 C56 C60 121.6(3) . . ?
C57 C56 C60 120.8(3) . . ?
C56 C57 C58 122.1(3) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 H57 119.0 . . ?
C57 C58 C53 120.5(2) . . ?
C57 C58 C61 118.9(2) . . ?
C53 C58 C61 120.7(2) . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C51 C62 H62A 109.5 . . ?
C51 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C51 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C52 175.7(2) . . ?
C63 C64 C65 178.1(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N3 C66 C68 110.55(18) . . ?
N3 C66 C69 109.24(18) . . ?
C68 C66 C69 108.84(19) . . ?
N3 C66 C67 112.34(18) . . ?
C68 C66 C67 109.87(19) . . ?
C69 C66 C67 105.83(19) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
P6 C70 H70A 109.5 . . ?
P6 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
P6 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
P6 C71 H71A 109.5 . . ?
P6 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
P6 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
P6 C72 H72A 109.5 . . ?
P6 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
P6 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
P5 C73 H73A 109.5 . . ?
P5 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
P5 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
P5 C74 H74A 109.5 . . ?
P5 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
P5 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
P5 C75 H75A 109.5 . . ?
P5 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
P5 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C2_3 C1_3 C3_3 120.7(4) . 2_565 ?
C2_3 C1_3 H1_3 119.6 . . ?
C3_3 C1_3 H1_3 119.6 2_565 . ?
C3_3 C2_3 C1_3 118.9(4) . . ?
C3_3 C2_3 H2_3 120.5 . . ?
C1_3 C2_3 H2_3 120.5 . . ?
C2_3 C3_3 H3_3 119.8 . . ?
C1_3 C3_3 H3_3 119.8 2_565 . ?
C6_4 C1_4 C2_4 115.0(5) . . ?
C6_4 C1_4 H1_4 122.5 . . ?
C2_4 C1_4 H1_4 122.5 . . ?
C3_4 C2_4 C1_4 113.9(5) . . ?
C3_4 C2_4 H2_4 123.1 . . ?
C1_4 C2_4 H2_4 123.1 . . ?
C4_4 C3_4 C2_4 123.0(5) . . ?
C4_4 C3_4 H3_4 118.5 . . ?
C2_4 C3_4 H3_4 118.5 . . ?
C5_4 C4_4 C3_4 121.4(5) . . ?
C5_4 C4_4 H4_4 119.3 . . ?
C3_4 C4_4 H4_4 119.3 . . ?
C6_4 C5_4 C4_4 117.9(6) . . ?
C6_4 C5_4 H5_4 121.0 . . ?
C4_4 C5_4 H5_4 121.0 . . ?
C5_4 C6_4 C1_4 128.6(6) . . ?
C5_4 C6_4 H6_4 115.7 . . ?
C1_4 C6_4 H6_4 115.7 . . ?
C2_5 C1_5 C6_5 119.9(4) . . ?
C2_5 C1_5 H1_5 120.0 . . ?
C6_5 C1_5 H1_5 120.0 . . ?
C3_5 C2_5 C1_5 119.8(4) . . ?
C3_5 C2_5 H2_5 120.1 . . ?
C1_5 C2_5 H2_5 120.1 . . ?
C2_5 C3_5 C4_5 120.8(4) . . ?
C2_5 C3_5 H3_5 119.6 . . ?
C4_5 C3_5 H3_5 119.6 . . ?
C5_5 C4_5 C3_5 121.0(4) . . ?
C5_5 C4_5 H4_5 119.5 . . ?
C3_5 C4_5 H4_5 119.5 . . ?
C4_5 C5_5 C6_5 119.6(4) . . ?
C4_5 C5_5 H5_5 120.2 . . ?
C6_5 C5_5 H5_5 120.2 . . ?
C5_5 C6_5 C1_5 118.9(4) . . ?
C5_5 C6_5 H6_5 120.5 . . ?
C1_5 C6_5 H6_5 120.5 . . ?
C3_1 C1_1 H1A_1 109.5 . . ?
C3_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C3_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C3_1 C2_1 H2A_1 109.5 . . ?
C3_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C3_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C4_1 C3_1 N1 112.1(4) . . ?
C4_1 C3_1 C2_1 109.8(3) . . ?
N1 C3_1 C2_1 109.2(3) . . ?
C4_1 C3_1 C1_1 105.5(3) . . ?
N1 C3_1 C1_1 111.0(3) . . ?
C2_1 C3_1 C1_1 109.2(4) . . ?
C3_1 C4_1 H4A_1 109.5 . . ?
C3_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C3_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C3_10 C1_10 H1A_10 109.5 . . ?
C3_10 C1_10 H1B_10 109.5 . . ?
H1A_10 C1_10 H1B_10 109.5 . . ?
C3_10 C1_10 H1C_10 109.5 . . ?
H1A_10 C1_10 H1C_10 109.5 . . ?
H1B_10 C1_10 H1C_10 109.5 . . ?
C3_10 C2_10 H2A_10 109.5 . . ?
C3_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
C3_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?
N1 C3_10 C1_10 109.0(4) . . ?
N1 C3_10 C4_10 108.9(5) . . ?
C1_10 C3_10 C4_10 105.4(3) . . ?
N1 C3_10 C2_10 114.1(4) . . ?
C1_10 C3_10 C2_10 109.0(4) . . ?
C4_10 C3_10 C2_10 110.0(3) . . ?
C3_10 C4_10 H4A_10 109.5 . . ?
C3_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4B_10 109.5 . . ?
C3_10 C4_10 H4C_10 109.5 . . ?
H4A_10 C4_10 H4C_10 109.5 . . ?
H4B_10 C4_10 H4C_10 109.5 . . ?

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
C2 C1 N1 B1 -8.2(3) . . . . ?
C15 C1 N1 B1 170.1(2) . . . . ?
C2 C1 N1 C3_10 176.4(3) . . . . ?
C15 C1 N1 C3_10 -5.3(4) . . . . ?
C2 C1 N1 C3_1 170.9(3) . . . . ?
C15 C1 N1 C3_1 -10.8(4) . . . . ?
C1 N1 B1 C3 -153.4(2) . . . . ?
C3_10 N1 B1 C3 21.4(5) . . . . ?
C3_1 N1 B1 C3 27.4(4) . . . . ?
C1 N1 B1 Rh1 19.1(3) . . . . ?
C3_10 N1 B1 Rh1 -166.1(3) . . . . ?
C3_1 N1 B1 Rh1 -160.0(2) . . . . ?
N1 C1 C2 C12 176.9(2) . . . . ?
C15 C1 C2 C12 -1.4(4) . . . . ?
N1 C1 C2 Rh1 -5.9(3) . . . . ?
C15 C1 C2 Rh1 175.74(18) . . . . ?
C26 N2 B2 C40 -155.7(2) . . . . ?
C41 N2 B2 C40 30.3(4) . . . . ?
C26 N2 B2 Rh2 17.1(2) . . . . ?
C41 N2 B2 Rh2 -156.76(17) . . . . ?
N1 B1 C3 C8 70.7(3) . . . . ?
Rh1 B1 C3 C8 -102.1(2) . . . . ?
N1 B1 C3 C4 -113.1(3) . . . . ?
Rh1 B1 C3 C4 74.1(2) . . . . ?
C51 N3 B3 C53 150.3(2) . . . . ?
C66 N3 B3 C53 -30.2(3) . . . . ?
C51 N3 B3 Rh3 -22.4(2) . . . . ?
C66 N3 B3 Rh3 157.04(17) . . . . ?
C6 C5 C4 C3 0.5(4) . . . . ?
C6 C5 C4 C9 -180.0(2) . . . . ?
C8 C3 C4 C5 0.4(3) . . . . ?
B1 C3 C4 C5 -175.9(2) . . . . ?
C8 C3 C4 C9 -179.2(2) . . . . ?
B1 C3 C4 C9 4.6(3) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C4 C5 C6 C10 179.4(2) . . . . ?
C4 C3 C8 C7 -0.8(3) . . . . ?
B1 C3 C8 C7 175.6(2) . . . . ?
C4 C3 C8 C11 177.7(2) . . . . ?
B1 C3 C8 C11 -5.9(3) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C10 C6 C7 C8 -179.9(2) . . . . ?
C3 C8 C7 C6 0.5(4) . . . . ?
C11 C8 C7 C6 -178.1(2) . . . . ?
C37 C27 C26 N2 176.2(2) . . . . ?
Rh2 C27 C26 N2 0.0(3) . . . . ?
C37 C27 C26 C36 6.3(3) . . . . ?
Rh2 C27 C26 C36 -169.95(17) . . . . ?
B2 N2 C26 C27 -10.7(3) . . . . ?
C41 N2 C26 C27 163.77(19) . . . . ?
B2 N2 C26 C36 159.1(2) . . . . ?
C41 N2 C26 C36 -26.4(3) . . . . ?
C40 C28 C29 C30 1.0(3) . . . . ?
C33 C28 C29 C30 -179.6(2) . . . . ?
C28 C29 C30 C31 -1.3(4) . . . . ?
C28 C29 C30 C34 179.4(2) . . . . ?
C29 C30 C31 C32 0.2(4) . . . . ?
C34 C30 C31 C32 179.5(2) . . . . ?
C30 C31 C32 C40 1.1(3) . . . . ?
C30 C31 C32 C35 -177.9(2) . . . . ?
C29 C28 C40 C32 0.4(3) . . . . ?
C33 C28 C40 C32 -179.0(2) . . . . ?
C29 C28 C40 B2 -179.2(2) . . . . ?
C33 C28 C40 B2 1.4(3) . . . . ?
C31 C32 C40 C28 -1.4(3) . . . . ?
C35 C32 C40 C28 177.5(2) . . . . ?
C31 C32 C40 B2 178.2(2) . . . . ?
C35 C32 C40 B2 -2.9(3) . . . . ?
N2 B2 C40 C28 -116.1(3) . . . . ?
Rh2 B2 C40 C28 70.8(2) . . . . ?
N2 B2 C40 C32 64.3(3) . . . . ?
Rh2 B2 C40 C32 -108.7(2) . . . . ?
B2 N2 C41 C43 3.2(3) . . . . ?
C26 N2 C41 C43 -170.08(19) . . . . ?
B2 N2 C41 C44 120.1(2) . . . . ?
C26 N2 C41 C44 -53.2(3) . . . . ?
B2 N2 C41 C42 -116.5(2) . . . . ?
C26 N2 C41 C42 70.2(3) . . . . ?
B3 N3 C51 C52 14.1(3) . . . . ?
C66 N3 C51 C52 -165.4(2) . . . . ?
B3 N3 C51 C62 -158.2(2) . . . . ?
C66 N3 C51 C62 22.3(3) . . . . ?
N3 C51 C52 C63 -177.7(2) . . . . ?
C62 C51 C52 C63 -5.3(4) . . . . ?
N3 C51 C52 Rh3 -0.2(3) . . . . ?
C62 C51 C52 Rh3 172.15(17) . . . . ?
N3 B3 C53 C54 -66.3(3) . . . . ?
Rh3 B3 C53 C54 106.4(2) . . . . ?
N3 B3 C53 C58 114.7(3) . . . . ?
Rh3 B3 C53 C58 -72.6(3) . . . . ?
C58 C53 C54 C55 -0.3(3) . . . . ?
B3 C53 C54 C55 -179.4(2) . . . . ?
C58 C53 C54 C59 178.6(2) . . . . ?
B3 C53 C54 C59 -0.5(3) . . . . ?
C53 C54 C55 C56 -0.3(4) . . . . ?
C59 C54 C55 C56 -179.2(2) . . . . ?
C54 C55 C56 C57 0.3(4) . . . . ?
C54 C55 C56 C60 -179.6(3) . . . . ?
C55 C56 C57 C58 0.3(4) . . . . ?
C60 C56 C57 C58 -179.9(3) . . . . ?
C56 C57 C58 C53 -0.9(4) . . . . ?
C56 C57 C58 C61 -179.8(2) . . . . ?
C54 C53 C58 C57 0.8(3) . . . . ?
B3 C53 C58 C57 179.9(2) . . . . ?
C54 C53 C58 C61 179.7(2) . . . . ?
B3 C53 C58 C61 -1.2(3) . . . . ?
C51 N3 C66 C68 -92.0(2) . . . . ?
B3 N3 C66 C68 88.6(3) . . . . ?
C51 N3 C66 C69 148.2(2) . . . . ?
B3 N3 C66 C69 -31.1(3) . . . . ?
C51 N3 C66 C67 31.1(3) . . . . ?
B3 N3 C66 C67 -148.3(2) . . . . ?
C3_3 C1_3 C2_3 C3_3 0.0(6) 2_565 . . . ?
C1_3 C2_3 C3_3 C1_3 0.0(6) . . . 2_565 ?
C6_4 C1_4 C2_4 C3_4 0.6(6) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.1(7) . . . . ?
C2_4 C3_4 C4_4 C5_4 2.0(8) . . . . ?
C3_4 C4_4 C5_4 C6_4 -4.4(8) . . . . ?
C4_4 C5_4 C6_4 C1_4 5.4(9) . . . . ?
C2_4 C1_4 C6_4 C5_4 -3.5(8) . . . . ?
C6_5 C1_5 C2_5 C3_5 -0.7(5) . . . . ?
C1_5 C2_5 C3_5 C4_5 -0.3(5) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.5(5) . . . . ?
C3_5 C4_5 C5_5 C6_5 0.5(5) . . . . ?
C4_5 C5_5 C6_5 C1_5 -1.5(5) . . . . ?
C2_5 C1_5 C6_5 C5_5 1.6(5) . . . . ?
B1 N1 C3_1 C4_1 140.2(3) . . . . ?
C1 N1 C3_1 C4_1 -38.8(4) . . . . ?
B1 N1 C3_1 C2_1 -97.9(4) . . . . ?
C1 N1 C3_1 C2_1 83.1(4) . . . . ?
B1 N1 C3_1 C1_1 22.5(5) . . . . ?
C1 N1 C3_1 C1_1 -156.5(3) . . . . ?
B1 N1 C3_10 C1_10 5.2(5) . . . . ?
C1 N1 C3_10 C1_10 179.6(4) . . . . ?
B1 N1 C3_10 C4_10 119.7(4) . . . . ?
C1 N1 C3_10 C4_10 -65.9(5) . . . . ?
B1 N1 C3_10 C2_10 -116.9(4) . . . . ?
C1 N1 C3_10 C2_10 57.5(5) . . . . ?

_refine_diff_density_max         1.565
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_3eMe
_database_code_depnum_ccdc_archive 'CCDC 2012450'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-06-26 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H65 B N3 P Rh'
_chemical_formula_sum            'C36 H65 B N3 P Rh'
_chemical_formula_weight         684.60

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'

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

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

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

_cell_length_a                   11.713(2)
_cell_length_b                   16.0270(19)
_cell_length_c                   20.498(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.075(7)
_cell_angle_gamma                90
_cell_volume                     3697.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.76
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             1468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.532
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0050
1.00 0.00 0.00 0.0800
0.00 1.00 0.00 0.0300
0.00 -1.00 0.00 0.0660
0.00 0.00 1.00 0.0090
0.00 0.00 -1.00 0.0170

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            72986
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.211
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7569
_reflns_number_gt                6514
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+3.6381P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7569
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.71504(2) 0.37556(2) 0.74083(2) 0.01398(5) Uani 1 1 d . . . . .
C1 C 0.69279(18) 0.39898(13) 0.84333(10) 0.0166(4) Uani 1 1 d . . . . .
N1 N 0.53867(15) 0.40535(11) 0.73643(9) 0.0161(4) Uani 1 1 d . . . . .
B1 B 0.5574(2) 0.38401(14) 0.80421(12) 0.0160(4) Uani 1 1 d . . . . .
P1 P 0.90686(5) 0.32713(3) 0.76440(3) 0.01949(12) Uani 1 1 d . . . . .
N3 N 0.63311(16) 0.28643(11) 0.59990(9) 0.0188(4) Uani 1 1 d . . . . .
C3 C 0.7559(2) 0.35494(14) 0.90905(11) 0.0221(5) Uani 1 1 d . . . . .
H3A H 0.841240 0.349175 0.911662 0.026 Uiso 1 1 calc R U . . .
H3AB H 0.722488 0.298169 0.908790 0.026 Uiso 1 1 calc R U . . .
N2 N 0.70476(17) 0.40777(12) 0.59327(9) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.74491(18) 0.46440(13) 0.81792(11) 0.0176(4) Uani 1 1 d . . . . .
C8 C 0.4413(2) 0.45606(15) 0.62062(12) 0.0253(5) Uani 1 1 d . . . . .
H8A H 0.482113 0.417129 0.597811 0.038 Uiso 1 1 calc R U . . .
H8B H 0.489098 0.506785 0.633071 0.038 Uiso 1 1 calc R U . . .
H8C H 0.363588 0.470506 0.589940 0.038 Uiso 1 1 calc R U . . .
C7 C 0.42420(18) 0.41505(13) 0.68478(11) 0.0178(4) Uani 1 1 d . . . . .
C6 C 0.7568(2) 0.60423(14) 0.87350(13) 0.0282(5) Uani 1 1 d . . . . .
H6A H 0.714512 0.653632 0.850828 0.042 Uiso 1 1 calc R U . . .
H6B H 0.833914 0.620991 0.903570 0.042 Uiso 1 1 calc R U . . .
H6C H 0.709616 0.577246 0.900263 0.042 Uiso 1 1 calc R U . . .
C5 C 0.77558(19) 0.54380(13) 0.82084(11) 0.0213(5) Uani 1 1 d . . . . .
H5 H 0.811694 0.564239 0.787830 0.026 Uiso 1 1 calc R U . . .
C4 C 0.7439(2) 0.40173(17) 0.97166(12) 0.0332(6) Uani 1 1 d . . . . .
H4A H 0.781862 0.456535 0.973910 0.050 Uiso 1 1 calc R U . . .
H4B H 0.782475 0.369695 1.012543 0.050 Uiso 1 1 calc R U . . .
H4C H 0.659517 0.408994 0.968732 0.050 Uiso 1 1 calc R U . . .
C9 C 0.36155(19) 0.33122(14) 0.66558(11) 0.0211(4) Uani 1 1 d . . . . .
H9A H 0.287849 0.339646 0.629320 0.032 Uiso 1 1 calc R U . . .
H9B H 0.342939 0.307134 0.705372 0.032 Uiso 1 1 calc R U . . .
H9C H 0.413695 0.293170 0.649733 0.032 Uiso 1 1 calc R U . . .
C12 C 0.44791(18) 0.26045(13) 0.84727(11) 0.0180(4) Uani 1 1 d . . . . .
C11 C 0.47162(18) 0.34657(13) 0.84629(10) 0.0172(4) Uani 1 1 d . . . . .
C10 C 0.3433(2) 0.47250(14) 0.71253(12) 0.0239(5) Uani 1 1 d . . . . .
H10A H 0.269376 0.482830 0.676915 0.036 Uiso 1 1 calc R U . . .
H10B H 0.383995 0.525602 0.726929 0.036 Uiso 1 1 calc R U . . .
H10C H 0.325087 0.445670 0.751421 0.036 Uiso 1 1 calc R U . . .
C13 C 0.38350(19) 0.22910(14) 0.88997(11) 0.0203(4) Uani 1 1 d . . . . .
H13 H 0.366621 0.171069 0.889086 0.024 Uiso 1 1 calc R U . . .
C14 C 0.34338(19) 0.28046(15) 0.93375(11) 0.0218(5) Uani 1 1 d . . . . .
C15 C 0.36548(19) 0.36535(14) 0.93234(11) 0.0218(4) Uani 1 1 d . . . . .
H15 H 0.337952 0.401616 0.961385 0.026 Uiso 1 1 calc R U . . .
C16 C 0.42737(19) 0.39865(13) 0.88911(11) 0.0198(4) Uani 1 1 d . . . . .
C17 C 0.4953(2) 0.19904(13) 0.80540(12) 0.0226(5) Uani 1 1 d . . . . .
H17A H 0.431229 0.161499 0.781545 0.034 Uiso 1 1 calc R U . . .
H17B H 0.559559 0.166378 0.835254 0.034 Uiso 1 1 calc R U . . .
H17C H 0.525733 0.229340 0.772223 0.034 Uiso 1 1 calc R U . . .
C18 C 0.2817(2) 0.24471(17) 0.98304(12) 0.0309(5) Uani 1 1 d . . . . .
H18A H 0.201207 0.227130 0.958318 0.046 Uiso 1 1 calc R U . . .
H18B H 0.277324 0.287272 1.016592 0.046 Uiso 1 1 calc R U . . .
H18C H 0.326482 0.196489 1.006247 0.046 Uiso 1 1 calc R U . . .
C19 C 0.4452(2) 0.49228(14) 0.88971(12) 0.0262(5) Uani 1 1 d . . . . .
H19A H 0.509026 0.505672 0.869029 0.039 Uiso 1 1 calc R U . . .
H19B H 0.466639 0.512529 0.936652 0.039 Uiso 1 1 calc R U . . .
H19C H 0.371426 0.519227 0.863840 0.039 Uiso 1 1 calc R U . . .
C20 C 0.68477(18) 0.35235(13) 0.63923(11) 0.0174(4) Uani 1 1 d . . . . .
C21 C 0.6650(2) 0.37725(16) 0.52760(12) 0.0267(5) Uani 1 1 d . . . . .
H21 H 0.668316 0.405181 0.487293 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6209(2) 0.30089(15) 0.53172(12) 0.0258(5) Uani 1 1 d . . . . .
H22 H 0.587821 0.263982 0.495103 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7557(2) 0.49044(15) 0.61080(14) 0.0316(6) Uani 1 1 d . . . . .
H23A H 0.836587 0.491579 0.605992 0.047 Uiso 1 1 calc R U . . .
H23B H 0.757766 0.503443 0.657834 0.047 Uiso 1 1 calc R U . . .
H23C H 0.706850 0.531921 0.580367 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5953(2) 0.20904(13) 0.62465(12) 0.0243(5) Uani 1 1 d . . . . .
H24A H 0.511091 0.199238 0.601798 0.036 Uiso 1 1 calc R U . . .
H24B H 0.606552 0.213145 0.673734 0.036 Uiso 1 1 calc R U . . .
H24C H 0.642665 0.162622 0.615092 0.036 Uiso 1 1 calc R U . . .
C25 C 0.9308(2) 0.23653(14) 0.82361(13) 0.0253(5) Uani 1 1 d . . . . .
H25 H 0.933764 0.261389 0.868799 0.030 Uiso 1 1 calc R U . . .
C26 C 0.8242(2) 0.17701(14) 0.80846(13) 0.0287(5) Uani 1 1 d . . . . .
H26A H 0.750449 0.209453 0.798831 0.043 Uiso 1 1 calc R U . . .
H26B H 0.829862 0.141024 0.847885 0.043 Uiso 1 1 calc R U . . .
H26C H 0.824029 0.142504 0.768964 0.043 Uiso 1 1 calc R U . . .
C27 C 1.0473(2) 0.18775(15) 0.83562(14) 0.0312(6) Uani 1 1 d . . . . .
H27A H 1.046929 0.156165 0.794625 0.047 Uiso 1 1 calc R U . . .
H27B H 1.055161 0.149114 0.873674 0.047 Uiso 1 1 calc R U . . .
H27C H 1.114349 0.226764 0.846255 0.047 Uiso 1 1 calc R U . . .
C28 C 1.0361(2) 0.39453(14) 0.80730(13) 0.0256(5) Uani 1 1 d . . . . .
H28 H 1.109848 0.362431 0.808415 0.031 Uiso 1 1 calc R U . . .
C29 C 1.0437(2) 0.41925(16) 0.88052(13) 0.0311(5) Uani 1 1 d . . . . .
H29A H 1.111965 0.456290 0.897890 0.047 Uiso 1 1 calc R U . . .
H29B H 1.053417 0.369032 0.908807 0.047 Uiso 1 1 calc R U . . .
H29C H 0.970686 0.448247 0.881728 0.047 Uiso 1 1 calc R U . . .
C30 C 1.0363(2) 0.47281(14) 0.76436(14) 0.0304(5) Uani 1 1 d . . . . .
H30A H 1.033705 0.456374 0.717913 0.046 Uiso 1 1 calc R U . . .
H30B H 1.108761 0.505048 0.784089 0.046 Uiso 1 1 calc R U . . .
H30C H 0.966645 0.507036 0.763609 0.046 Uiso 1 1 calc R U . . .
C31 C 0.9575(2) 0.29105(14) 0.68992(13) 0.0254(5) Uani 1 1 d . . . . .
H31 H 0.924941 0.332416 0.652922 0.030 Uiso 1 1 calc R U . . .
C32 C 1.0918(2) 0.28731(17) 0.69813(14) 0.0322(6) Uani 1 1 d . . . . .
H32A H 1.105786 0.269100 0.655355 0.048 Uiso 1 1 calc R U . . .
H32B H 1.128791 0.247663 0.734193 0.048 Uiso 1 1 calc R U . . .
H32C H 1.126516 0.342773 0.710090 0.048 Uiso 1 1 calc R U . . .
C33 C 0.9023(2) 0.20643(15) 0.66240(13) 0.0300(5) Uani 1 1 d . . . . .
H33A H 0.904945 0.199700 0.615311 0.045 Uiso 1 1 calc R U . . .
H33B H 0.819614 0.204473 0.664149 0.045 Uiso 1 1 calc R U . . .
H33C H 0.947370 0.161282 0.690217 0.045 Uiso 1 1 calc R U . . .
C34 C 0.9761(3) 0.30226(19) 0.51134(16) 0.0482(7) Uani 1 1 d . . . . .
H34A H 0.896619 0.302837 0.518341 0.072 Uiso 1 1 calc R U . . .
H34B H 1.024024 0.258519 0.539480 0.072 Uiso 1 1 calc R U . . .
H34C H 0.969399 0.291124 0.463415 0.072 Uiso 1 1 calc R U . . .
C35 C 1.0353(3) 0.38663(18) 0.53118(15) 0.0423(7) Uani 1 1 d . . . . .
H35A H 1.040959 0.397447 0.579525 0.051 Uiso 1 1 calc R U . . .
H35B H 1.117192 0.384242 0.526604 0.051 Uiso 1 1 calc R U . . .
C36 C 0.9715(2) 0.45734(17) 0.48972(15) 0.0388(6) Uani 1 1 d . . . . .
H36A H 0.888962 0.458731 0.493390 0.047 Uiso 1 1 calc R U . . .
H36B H 0.967487 0.447043 0.441516 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C20 2.048(2) . ?
Rh1 C2 2.083(2) . ?
Rh1 N1 2.0977(17) . ?
Rh1 C1 2.220(2) . ?
Rh1 P1 2.2984(7) . ?
Rh1 B1 2.539(2) . ?
C1 C2 1.385(3) . ?
C1 C3 1.519(3) . ?
C1 B1 1.585(3) . ?
N1 B1 1.388(3) . ?
N1 C7 1.468(3) . ?
B1 C11 1.610(3) . ?
P1 C25 1.863(2) . ?
P1 C28 1.869(2) . ?
P1 C31 1.876(2) . ?
N3 C20 1.365(3) . ?
N3 C22 1.384(3) . ?
N3 C24 1.455(3) . ?
C3 C4 1.526(3) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
N2 C20 1.361(3) . ?
N2 C21 1.386(3) . ?
N2 C23 1.457(3) . ?
C2 C5 1.319(3) . ?
C8 C7 1.532(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 C9 1.529(3) . ?
C7 C10 1.539(3) . ?
C6 C5 1.511(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 C13 1.398(3) . ?
C12 C11 1.409(3) . ?
C12 C17 1.509(3) . ?
C11 C16 1.410(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 C14 1.392(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 C18 1.509(3) . ?
C15 C16 1.397(3) . ?
C15 H15 0.9500 . ?
C16 C19 1.515(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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.340(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
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 C27 1.533(3) . ?
C25 C26 1.533(3) . ?
C25 H25 1.0000 . ?
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 C29 1.531(3) . ?
C28 C30 1.533(3) . ?
C28 H28 1.0000 . ?
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 C32 1.536(3) . ?
C31 C33 1.540(3) . ?
C31 H31 1.0000 . ?
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 1.523(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.488(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C36 1.529(5) 3_766 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 Rh1 C2 147.25(8) . . ?
C20 Rh1 N1 96.11(7) . . ?
C2 Rh1 N1 80.43(7) . . ?
C20 Rh1 C1 163.92(8) . . ?
C2 Rh1 C1 37.39(8) . . ?
N1 Rh1 C1 68.28(7) . . ?
C20 Rh1 P1 92.08(6) . . ?
C2 Rh1 P1 97.03(6) . . ?
N1 Rh1 P1 168.41(5) . . ?
C1 Rh1 P1 102.84(6) . . ?
C20 Rh1 B1 125.77(8) . . ?
C2 Rh1 B1 64.44(8) . . ?
N1 Rh1 B1 33.14(7) . . ?
C1 Rh1 B1 38.17(7) . . ?
P1 Rh1 B1 135.86(6) . . ?
C2 C1 C3 121.87(19) . . ?
C2 C1 B1 114.06(18) . . ?
C3 C1 B1 123.47(18) . . ?
C2 C1 Rh1 65.96(12) . . ?
C3 C1 Rh1 127.22(14) . . ?
B1 C1 Rh1 81.88(12) . . ?
B1 N1 C7 127.39(18) . . ?
B1 N1 Rh1 91.15(13) . . ?
C7 N1 Rh1 138.32(14) . . ?
N1 B1 C1 109.13(18) . . ?
N1 B1 C11 132.76(19) . . ?
C1 B1 C11 118.08(18) . . ?
N1 B1 Rh1 55.71(11) . . ?
C1 B1 Rh1 59.95(10) . . ?
C11 B1 Rh1 154.73(15) . . ?
C25 P1 C28 100.82(11) . . ?
C25 P1 C31 105.39(11) . . ?
C28 P1 C31 99.42(11) . . ?
C25 P1 Rh1 111.22(8) . . ?
C28 P1 Rh1 121.40(8) . . ?
C31 P1 Rh1 116.36(8) . . ?
C20 N3 C22 111.82(19) . . ?
C20 N3 C24 125.59(19) . . ?
C22 N3 C24 122.58(19) . . ?
C1 C3 C4 112.43(18) . . ?
C1 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C1 C3 H3AB 109.1 . . ?
C4 C3 H3AB 109.1 . . ?
H3A C3 H3AB 107.8 . . ?
C20 N2 C21 111.46(19) . . ?
C20 N2 C23 124.04(19) . . ?
C21 N2 C23 124.4(2) . . ?
C5 C2 C1 148.9(2) . . ?
C5 C2 Rh1 132.85(17) . . ?
C1 C2 Rh1 76.65(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C7 C9 111.70(17) . . ?
N1 C7 C8 110.74(17) . . ?
C9 C7 C8 108.87(18) . . ?
N1 C7 C10 109.24(17) . . ?
C9 C7 C10 108.68(17) . . ?
C8 C7 C10 107.50(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C5 C6 124.0(2) . . ?
C2 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 C17 117.96(19) . . ?
C11 C12 C17 121.73(19) . . ?
C12 C11 C16 117.59(19) . . ?
C12 C11 B1 121.82(18) . . ?
C16 C11 B1 120.28(18) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C13 C12 121.9(2) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 117.9(2) . . ?
C15 C14 C18 120.9(2) . . ?
C13 C14 C18 121.1(2) . . ?
C14 C15 C16 121.4(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 120.9(2) . . ?
C15 C16 C19 117.9(2) . . ?
C11 C16 C19 121.2(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 N3 103.25(18) . . ?
N2 C20 Rh1 124.81(15) . . ?
N3 C20 Rh1 131.70(15) . . ?
C22 C21 N2 107.0(2) . . ?
C22 C21 H21 126.5 . . ?
N2 C21 H21 126.5 . . ?
C21 C22 N3 106.4(2) . . ?
C21 C22 H22 126.8 . . ?
N3 C22 H22 126.8 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 110.75(19) . . ?
C27 C25 P1 117.96(17) . . ?
C26 C25 P1 112.69(16) . . ?
C27 C25 H25 104.7 . . ?
C26 C25 H25 104.7 . . ?
P1 C25 H25 104.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 110.0(2) . . ?
C29 C28 P1 115.50(16) . . ?
C30 C28 P1 109.42(17) . . ?
C29 C28 H28 107.2 . . ?
C30 C28 H28 107.2 . . ?
P1 C28 H28 107.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 108.58(19) . . ?
C32 C31 P1 117.89(18) . . ?
C33 C31 P1 112.00(17) . . ?
C32 C31 H31 105.8 . . ?
C33 C31 H31 105.8 . . ?
P1 C31 H31 105.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C34 113.8(3) . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 C36 114.3(3) . 3_766 ?
C35 C36 H36A 108.7 . . ?
C36 C36 H36A 108.7 3_766 . ?
C35 C36 H36B 108.7 . . ?
C36 C36 H36B 108.7 3_766 . ?
H36A C36 H36B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 B1 C1 -168.57(18) . . . . ?
Rh1 N1 B1 C1 28.57(16) . . . . ?
C7 N1 B1 C11 13.5(4) . . . . ?
Rh1 N1 B1 C11 -149.3(2) . . . . ?
C7 N1 B1 Rh1 162.9(2) . . . . ?
C2 C1 B1 N1 31.9(2) . . . . ?
C3 C1 B1 N1 -156.81(19) . . . . ?
Rh1 C1 B1 N1 -27.16(15) . . . . ?
C2 C1 B1 C11 -149.85(19) . . . . ?
C3 C1 B1 C11 21.5(3) . . . . ?
Rh1 C1 B1 C11 151.10(17) . . . . ?
C2 C1 B1 Rh1 59.04(15) . . . . ?
C3 C1 B1 Rh1 -129.7(2) . . . . ?
C2 C1 C3 C4 82.4(3) . . . . ?
B1 C1 C3 C4 -88.3(2) . . . . ?
Rh1 C1 C3 C4 164.90(16) . . . . ?
C3 C1 C2 C5 -76.4(5) . . . . ?
B1 C1 C2 C5 95.1(4) . . . . ?
Rh1 C1 C2 C5 163.5(4) . . . . ?
C3 C1 C2 Rh1 120.17(19) . . . . ?
B1 C1 C2 Rh1 -68.37(16) . . . . ?
B1 N1 C7 C9 -70.0(3) . . . . ?
Rh1 N1 C7 C9 83.7(2) . . . . ?
B1 N1 C7 C8 168.4(2) . . . . ?
Rh1 N1 C7 C8 -37.9(3) . . . . ?
B1 N1 C7 C10 50.2(3) . . . . ?
Rh1 N1 C7 C10 -156.08(16) . . . . ?
C1 C2 C5 C6 2.6(5) . . . . ?
Rh1 C2 C5 C6 160.37(18) . . . . ?
C13 C12 C11 C16 -0.5(3) . . . . ?
C17 C12 C11 C16 -177.61(19) . . . . ?
C13 C12 C11 B1 173.15(19) . . . . ?
C17 C12 C11 B1 -4.0(3) . . . . ?
N1 B1 C11 C12 82.7(3) . . . . ?
C1 B1 C11 C12 -95.1(2) . . . . ?
Rh1 B1 C11 C12 -16.6(5) . . . . ?
N1 B1 C11 C16 -103.8(3) . . . . ?
C1 B1 C11 C16 78.4(2) . . . . ?
Rh1 B1 C11 C16 156.9(3) . . . . ?
C11 C12 C13 C14 -1.6(3) . . . . ?
C17 C12 C13 C14 175.6(2) . . . . ?
C12 C13 C14 C15 2.3(3) . . . . ?
C12 C13 C14 C18 -175.6(2) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C18 C14 C15 C16 177.0(2) . . . . ?
C14 C15 C16 C11 -1.3(3) . . . . ?
C14 C15 C16 C19 178.7(2) . . . . ?
C12 C11 C16 C15 1.9(3) . . . . ?
B1 C11 C16 C15 -171.8(2) . . . . ?
C12 C11 C16 C19 -178.0(2) . . . . ?
B1 C11 C16 C19 8.2(3) . . . . ?
C21 N2 C20 N3 0.8(2) . . . . ?
C23 N2 C20 N3 177.7(2) . . . . ?
C21 N2 C20 Rh1 -174.08(15) . . . . ?
C23 N2 C20 Rh1 2.8(3) . . . . ?
C22 N3 C20 N2 -0.4(2) . . . . ?
C24 N3 C20 N2 179.09(19) . . . . ?
C22 N3 C20 Rh1 174.06(16) . . . . ?
C24 N3 C20 Rh1 -6.5(3) . . . . ?
C20 N2 C21 C22 -1.0(3) . . . . ?
C23 N2 C21 C22 -177.9(2) . . . . ?
N2 C21 C22 N3 0.8(2) . . . . ?
C20 N3 C22 C21 -0.3(3) . . . . ?
C24 N3 C22 C21 -179.72(19) . . . . ?
C28 P1 C25 C27 -59.7(2) . . . . ?
C31 P1 C25 C27 43.4(2) . . . . ?
Rh1 P1 C25 C27 170.30(16) . . . . ?
C28 P1 C25 C26 169.28(17) . . . . ?
C31 P1 C25 C26 -87.69(19) . . . . ?
Rh1 P1 C25 C26 39.25(19) . . . . ?
C25 P1 C28 C29 -57.59(19) . . . . ?
C31 P1 C28 C29 -165.39(18) . . . . ?
Rh1 P1 C28 C29 65.66(19) . . . . ?
C25 P1 C28 C30 177.64(16) . . . . ?
C31 P1 C28 C30 69.84(18) . . . . ?
Rh1 P1 C28 C30 -59.10(18) . . . . ?
C25 P1 C31 C32 -77.1(2) . . . . ?
C28 P1 C31 C32 27.0(2) . . . . ?
Rh1 P1 C31 C32 159.19(16) . . . . ?
C25 P1 C31 C33 49.99(19) . . . . ?
C28 P1 C31 C33 154.05(17) . . . . ?
Rh1 P1 C31 C33 -73.76(18) . . . . ?
C34 C35 C36 C36 178.6(3) . . . 3_766 ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_test_a_CCDC16
_database_code_depnum_ccdc_archive 'CCDC 1997147'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H55 B Cl F3 N2 P Rh'
_chemical_formula_sum            'C39 H55 B Cl F3 N2 P Rh'
_chemical_formula_weight         788.99

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.099(7)
_cell_length_b                   12.139(3)
_cell_length_c                   20.044(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.049(12)
_cell_angle_gamma                90
_cell_volume                     3895(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9847
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.13
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    0.592
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 2.00 0.0760
1.00 2.00 -1.00 0.1090
0.00 0.00 -1.00 0.1230
0.00 0.00 1.00 0.0950
1.00 2.00 2.00 0.0880
2.00 2.00 1.00 0.0730
0.00 -1.00 2.00 0.1130
0.00 1.00 -2.00 0.1290
1.00 2.00 -2.00 0.1180
-1.00 -2.00 2.00 0.1110
2.00 1.00 1.00 0.0510
-2.00 -1.00 -1.00 0.0500
1.00 0.00 1.00 0.0590
-1.00 0.00 -1.00 0.0630
2.00 -2.00 1.00 0.0940
-2.00 2.00 -1.00 0.1270
1.00 0.00 -1.00 0.1090
-1.00 0.00 1.00 0.1060
-2.00 1.00 1.00 0.1200
2.00 -1.00 -1.00 0.0990

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            54120
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.281
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7955
_reflns_number_gt                6971
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²+4.6841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7955
_refine_ls_number_parameters     447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.004
_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 0.78862(2) 0.36393(2) 0.24771(2) 0.01286(5) Uani 1 1 d . . . . .
C1 C 0.85182(12) 0.20828(16) 0.37327(10) 0.0151(4) Uani 1 1 d . . . . .
F1 F 0.41508(11) 0.37154(13) 0.48928(10) 0.0540(5) Uani 1 1 d . . . . .
Cl1 Cl 0.86253(3) 0.39911(5) 0.15483(2) 0.02498(12) Uani 1 1 d . . . . .
P1 P 0.67781(3) 0.29283(4) 0.17893(2) 0.01456(10) Uani 1 1 d . . . . .
N1 N 0.87076(10) 0.41327(13) 0.33114(8) 0.0139(3) Uani 1 1 d . . . . .
B1 B 0.79362(14) 0.48309(19) 0.33574(10) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.92069(11) -0.09799(14) 0.46059(9) 0.0210(4) Uani 1 1 d . . . . .
F2 F 0.43934(10) 0.20048(13) 0.49489(8) 0.0442(4) Uani 1 1 d . . . . .
C2 C 0.74546(12) 0.37516(16) 0.34638(9) 0.0144(4) Uani 1 1 d . . . . .
F3 F 0.36953(10) 0.2656(2) 0.40858(9) 0.0758(7) Uani 1 1 d . . . . .
C3 C 0.82215(12) 0.31503(16) 0.34509(9) 0.0142(4) Uani 1 1 d . . . . .
C9 C 0.76326(12) 0.63765(17) 0.41402(10) 0.0157(4) Uani 1 1 d . . . . .
C8 C 0.73539(12) 0.74239(17) 0.42824(10) 0.0177(4) Uani 1 1 d . . . . .
H8 H 0.727478 0.760687 0.473213 0.021 Uiso 1 1 calc R U . . .
C7 C 0.71880(13) 0.82108(17) 0.37834(11) 0.0198(4) Uani 1 1 d . . . . .
C6 C 0.73377(13) 0.79317(17) 0.31334(10) 0.0205(4) Uani 1 1 d . . . . .
H6 H 0.724477 0.846847 0.278873 0.025 Uiso 1 1 calc R U . . .
C5 C 0.76192(12) 0.68907(17) 0.29727(10) 0.0178(4) Uani 1 1 d . . . . .
C4 C 0.77550(12) 0.60797(16) 0.34746(10) 0.0147(4) Uani 1 1 d . . . . .
C10 C 0.78076(13) 0.55722(17) 0.47157(10) 0.0200(4) Uani 1 1 d . . . . .
H10A H 0.741017 0.495938 0.465844 0.030 Uiso 1 1 calc R U . . .
H10B H 0.774782 0.594899 0.514039 0.030 Uiso 1 1 calc R U . . .
H10C H 0.837794 0.528796 0.472054 0.030 Uiso 1 1 calc R U . . .
C11 C 0.77954(15) 0.66663(18) 0.22584(10) 0.0242(5) Uani 1 1 d . . . . .
H11A H 0.737036 0.702848 0.194727 0.036 Uiso 1 1 calc R U . . .
H11B H 0.778157 0.587035 0.217614 0.036 Uiso 1 1 calc R U . . .
H11C H 0.834835 0.695477 0.218909 0.036 Uiso 1 1 calc R U . . .
C12 C 0.68610(14) 0.93304(18) 0.39477(12) 0.0266(5) Uani 1 1 d . . . . .
H12A H 0.715099 0.989742 0.371238 0.040 Uiso 1 1 calc R U . . .
H12B H 0.695895 0.945571 0.443258 0.040 Uiso 1 1 calc R U . . .
H12C H 0.626043 0.936662 0.380489 0.040 Uiso 1 1 calc R U . . .
C13 C 0.96217(12) 0.43318(18) 0.33770(10) 0.0185(4) Uani 1 1 d . . . . .
C14 C 0.99171(14) 0.4434(2) 0.41257(11) 0.0266(5) Uani 1 1 d . . . . .
H14A H 1.052376 0.454179 0.418543 0.040 Uiso 1 1 calc R U . . .
H14B H 0.977445 0.376083 0.435778 0.040 Uiso 1 1 calc R U . . .
H14C H 0.964236 0.506646 0.431309 0.040 Uiso 1 1 calc R U . . .
C15 C 1.00821(13) 0.33976(19) 0.30632(12) 0.0251(5) Uani 1 1 d . . . . .
H15A H 0.984516 0.329181 0.259694 0.038 Uiso 1 1 calc R U . . .
H15B H 1.002106 0.271706 0.331649 0.038 Uiso 1 1 calc R U . . .
H15C H 1.067569 0.358419 0.307474 0.038 Uiso 1 1 calc R U . . .
C16 C 0.97603(13) 0.54147(19) 0.30175(11) 0.0241(5) Uani 1 1 d . . . . .
H16A H 0.956652 0.533896 0.253955 0.036 Uiso 1 1 calc R U . . .
H16B H 1.035670 0.559639 0.306992 0.036 Uiso 1 1 calc R U . . .
H16C H 0.944651 0.600390 0.321210 0.036 Uiso 1 1 calc R U . . .
C18 C 0.60506(12) 0.42908(17) 0.37081(10) 0.0187(4) Uani 1 1 d . . . . .
H18 H 0.615933 0.500301 0.354100 0.022 Uiso 1 1 calc R U . . .
C17 C 0.66510(12) 0.34596(16) 0.36916(9) 0.0139(4) Uani 1 1 d . . . . .
C19 C 0.53018(13) 0.40874(18) 0.39644(11) 0.0220(4) Uani 1 1 d . . . . .
H19 H 0.490144 0.466044 0.397476 0.026 Uiso 1 1 calc R U . . .
C20 C 0.51318(13) 0.30483(18) 0.42071(10) 0.0195(4) Uani 1 1 d . . . . .
C21 C 0.57107(13) 0.22089(17) 0.41839(10) 0.0186(4) Uani 1 1 d . . . . .
H21 H 0.559041 0.149349 0.434009 0.022 Uiso 1 1 calc R U . . .
C22 C 0.64664(12) 0.24133(16) 0.39323(9) 0.0161(4) Uani 1 1 d . . . . .
H22 H 0.686390 0.183652 0.392310 0.019 Uiso 1 1 calc R U . . .
C23 C 0.43412(14) 0.2863(2) 0.45208(12) 0.0287(5) Uani 1 1 d . . . . .
C24 C 0.84954(12) 0.18913(17) 0.44185(10) 0.0167(4) Uani 1 1 d . . . . .
H24 H 0.832069 0.246822 0.469194 0.020 Uiso 1 1 calc R U . . .
C25 C 0.87189(12) 0.08908(17) 0.47098(10) 0.0170(4) Uani 1 1 d . . . . .
H25 H 0.869254 0.079011 0.517715 0.020 Uiso 1 1 calc R U . . .
C26 C 0.89863(12) 0.00145(16) 0.43219(10) 0.0165(4) Uani 1 1 d . . . . .
C27 C 0.90163(13) 0.02128(17) 0.36284(10) 0.0181(4) Uani 1 1 d . . . . .
H27 H 0.919756 -0.035589 0.335213 0.022 Uiso 1 1 calc R U . . .
C28 C 0.87858(12) 0.12210(17) 0.33482(10) 0.0168(4) Uani 1 1 d . . . . .
H28 H 0.881026 0.133015 0.288131 0.020 Uiso 1 1 calc R U . . .
C29 C 0.90445(14) -0.12138(18) 0.52938(10) 0.0241(5) Uani 1 1 d . . . . .
H29A H 0.844939 -0.110616 0.533770 0.036 Uiso 1 1 calc R U . . .
H29B H 0.937551 -0.071469 0.560070 0.036 Uiso 1 1 calc R U . . .
H29C H 0.919937 -0.197775 0.540535 0.036 Uiso 1 1 calc R U . . .
C30 C 0.94683(14) -0.18823(17) 0.41998(11) 0.0222(4) Uani 1 1 d . . . . .
H30A H 0.900089 -0.210570 0.387498 0.033 Uiso 1 1 calc R U . . .
H30B H 0.964352 -0.250772 0.449036 0.033 Uiso 1 1 calc R U . . .
H30C H 0.993666 -0.164220 0.396030 0.033 Uiso 1 1 calc R U . . .
C31 C 0.59886(13) 0.21620(18) 0.22177(10) 0.0202(4) Uani 1 1 d . . . . .
H31 H 0.591612 0.259675 0.263141 0.024 Uiso 1 1 calc R U . . .
C32 C 0.63342(15) 0.10466(19) 0.24689(11) 0.0272(5) Uani 1 1 d . . . . .
H32A H 0.634346 0.054101 0.208859 0.041 Uiso 1 1 calc R U . . .
H32B H 0.597775 0.074159 0.279069 0.041 Uiso 1 1 calc R U . . .
H32C H 0.690289 0.114218 0.268843 0.041 Uiso 1 1 calc R U . . .
C33 C 0.51075(14) 0.2036(2) 0.18534(11) 0.0267(5) Uani 1 1 d . . . . .
H33A H 0.486308 0.276655 0.176016 0.040 Uiso 1 1 calc R U . . .
H33B H 0.475849 0.162041 0.213691 0.040 Uiso 1 1 calc R U . . .
H33C H 0.513755 0.164086 0.143033 0.040 Uiso 1 1 calc R U . . .
C34 C 0.61356(13) 0.39998(18) 0.13212(10) 0.0212(4) Uani 1 1 d . . . . .
H34 H 0.564256 0.362439 0.107430 0.025 Uiso 1 1 calc R U . . .
C35 C 0.58058(15) 0.48064(19) 0.18196(11) 0.0269(5) Uani 1 1 d . . . . .
H35A H 0.544926 0.535766 0.157378 0.040 Uiso 1 1 calc R U . . .
H35B H 0.627706 0.517500 0.207750 0.040 Uiso 1 1 calc R U . . .
H35C H 0.548031 0.440217 0.212595 0.040 Uiso 1 1 calc R U . . .
C36 C 0.65937(15) 0.46183(19) 0.08040(11) 0.0282(5) Uani 1 1 d . . . . .
H36A H 0.677053 0.409493 0.047450 0.042 Uiso 1 1 calc R U . . .
H36B H 0.708530 0.498900 0.103129 0.042 Uiso 1 1 calc R U . . .
H36C H 0.621859 0.516688 0.057501 0.042 Uiso 1 1 calc R U . . .
C37 C 0.71398(13) 0.20517(18) 0.11211(10) 0.0198(4) Uani 1 1 d . . . . .
H37 H 0.739808 0.257027 0.081476 0.024 Uiso 1 1 calc R U . . .
C38 C 0.78385(15) 0.1255(2) 0.13767(11) 0.0284(5) Uani 1 1 d . . . . .
H38A H 0.806686 0.090697 0.099424 0.043 Uiso 1 1 calc R U . . .
H38B H 0.761383 0.068614 0.165492 0.043 Uiso 1 1 calc R U . . .
H38C H 0.828218 0.166027 0.164472 0.043 Uiso 1 1 calc R U . . .
C39 C 0.64466(14) 0.1462(2) 0.06796(11) 0.0262(5) Uani 1 1 d . . . . .
H39A H 0.598344 0.197313 0.056170 0.039 Uiso 1 1 calc R U . . .
H39B H 0.624709 0.083239 0.092438 0.039 Uiso 1 1 calc R U . . .
H39C H 0.666461 0.120044 0.026939 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C3 2.0572(19) . ?
Rh1 N1 2.1065(17) . ?
Rh1 C2 2.1686(19) . ?
Rh1 B1 2.276(2) . ?
Rh1 P1 2.3043(8) . ?
Rh1 Cl1 2.3517(8) . ?
C1 C28 1.394(3) . ?
C1 C24 1.398(3) . ?
C1 C3 1.473(3) . ?
F1 C23 1.330(3) . ?
P1 C37 1.852(2) . ?
P1 C34 1.854(2) . ?
P1 C31 1.857(2) . ?
N1 C3 1.469(2) . ?
N1 C13 1.484(3) . ?
N1 B1 1.514(3) . ?
B1 C2 1.549(3) . ?
B1 C4 1.566(3) . ?
N2 C26 1.365(3) . ?
N2 C30 1.453(3) . ?
N2 C29 1.458(3) . ?
F2 C23 1.347(3) . ?
C2 C3 1.437(3) . ?
C2 C17 1.460(3) . ?
F3 C23 1.309(3) . ?
C9 C8 1.388(3) . ?
C9 C4 1.416(3) . ?
C9 C10 1.515(3) . ?
C8 C7 1.388(3) . ?
C8 H8 0.9500 . ?
C7 C6 1.392(3) . ?
C7 C12 1.506(3) . ?
C6 C5 1.392(3) . ?
C6 H6 0.9500 . ?
C5 C4 1.408(3) . ?
C5 C11 1.513(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.526(3) . ?
C13 C16 1.527(3) . ?
C13 C14 1.531(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C19 1.381(3) . ?
C18 C17 1.400(3) . ?
C18 H18 0.9500 . ?
C17 C22 1.402(3) . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(3) . ?
C20 C23 1.495(3) . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.379(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.411(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.417(3) . ?
C27 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
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 C32 1.529(3) . ?
C31 C33 1.533(3) . ?
C31 H31 1.0000 . ?
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 C36 1.531(3) . ?
C34 C35 1.533(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.528(3) . ?
C37 C38 1.530(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
C3 Rh1 N1 41.31(7) . . ?
C3 Rh1 C2 39.64(7) . . ?
N1 Rh1 C2 59.52(7) . . ?
C3 Rh1 B1 57.56(8) . . ?
N1 Rh1 B1 40.19(7) . . ?
C2 Rh1 B1 40.69(7) . . ?
C3 Rh1 P1 124.67(6) . . ?
N1 Rh1 P1 164.38(4) . . ?
C2 Rh1 P1 105.48(6) . . ?
B1 Rh1 P1 131.58(6) . . ?
C3 Rh1 Cl1 134.39(6) . . ?
N1 Rh1 Cl1 104.43(5) . . ?
C2 Rh1 Cl1 161.44(5) . . ?
B1 Rh1 Cl1 121.24(6) . . ?
P1 Rh1 Cl1 91.07(3) . . ?
C28 C1 C24 117.41(18) . . ?
C28 C1 C3 123.70(17) . . ?
C24 C1 C3 118.82(17) . . ?
C37 P1 C34 103.79(10) . . ?
C37 P1 C31 109.23(10) . . ?
C34 P1 C31 102.29(10) . . ?
C37 P1 Rh1 111.43(7) . . ?
C34 P1 Rh1 113.29(8) . . ?
C31 P1 Rh1 115.81(7) . . ?
C3 N1 C13 131.20(16) . . ?
C3 N1 B1 89.20(14) . . ?
C13 N1 B1 135.69(17) . . ?
C3 N1 Rh1 67.55(10) . . ?
C13 N1 Rh1 130.59(12) . . ?
B1 N1 Rh1 75.95(11) . . ?
N1 B1 C2 87.74(15) . . ?
N1 B1 C4 135.88(18) . . ?
C2 B1 C4 133.98(18) . . ?
N1 B1 Rh1 63.86(10) . . ?
C2 B1 Rh1 65.91(10) . . ?
C4 B1 Rh1 137.68(14) . . ?
C26 N2 C30 120.71(17) . . ?
C26 N2 C29 120.11(17) . . ?
C30 N2 C29 118.31(17) . . ?
C3 C2 C17 132.34(18) . . ?
C3 C2 B1 89.07(16) . . ?
C17 C2 B1 136.17(18) . . ?
C3 C2 Rh1 65.99(10) . . ?
C17 C2 Rh1 130.50(14) . . ?
B1 C2 Rh1 73.40(11) . . ?
C2 C3 N1 93.84(15) . . ?
C2 C3 C1 133.21(17) . . ?
N1 C3 C1 129.00(17) . . ?
C2 C3 Rh1 74.36(11) . . ?
N1 C3 Rh1 71.15(10) . . ?
C1 C3 Rh1 131.28(14) . . ?
C8 C9 C4 120.45(18) . . ?
C8 C9 C10 118.18(18) . . ?
C4 C9 C10 121.37(18) . . ?
C9 C8 C7 121.61(19) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C7 C6 117.89(19) . . ?
C8 C7 C12 120.56(19) . . ?
C6 C7 C12 121.55(19) . . ?
C7 C6 C5 122.04(19) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C5 C4 119.94(18) . . ?
C6 C5 C11 118.72(18) . . ?
C4 C5 C11 121.31(18) . . ?
C5 C4 C9 117.97(18) . . ?
C5 C4 B1 125.93(18) . . ?
C9 C4 B1 115.74(17) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C15 111.27(17) . . ?
N1 C13 C16 106.94(16) . . ?
C15 C13 C16 110.10(17) . . ?
N1 C13 C14 107.64(16) . . ?
C15 C13 C14 110.50(18) . . ?
C16 C13 C14 110.30(18) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C18 C17 120.77(19) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C17 C22 118.23(18) . . ?
C18 C17 C2 117.97(18) . . ?
C22 C17 C2 123.67(18) . . ?
C18 C19 C20 120.28(19) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.87(18) . . ?
C21 C20 C23 120.6(2) . . ?
C19 C20 C23 119.45(19) . . ?
C20 C21 C22 119.97(19) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.86(18) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
F3 C23 F1 108.0(2) . . ?
F3 C23 F2 105.6(2) . . ?
F1 C23 F2 104.32(19) . . ?
F3 C23 C20 113.6(2) . . ?
F1 C23 C20 112.05(19) . . ?
F2 C23 C20 112.69(19) . . ?
C25 C24 C1 122.01(18) . . ?
C25 C24 H24 119.0 . . ?
C1 C24 H24 119.0 . . ?
C24 C25 C26 120.77(18) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
N2 C26 C25 121.16(18) . . ?
N2 C26 C27 121.68(18) . . ?
C25 C26 C27 117.16(18) . . ?
C28 C27 C26 120.95(18) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C1 121.70(18) . . ?
C27 C28 H28 119.1 . . ?
C1 C28 H28 119.1 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 110.79(18) . . ?
C32 C31 P1 110.66(15) . . ?
C33 C31 P1 118.27(15) . . ?
C32 C31 H31 105.3 . . ?
C33 C31 H31 105.3 . . ?
P1 C31 H31 105.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 110.65(18) . . ?
C36 C34 P1 113.82(15) . . ?
C35 C34 P1 109.36(14) . . ?
C36 C34 H34 107.6 . . ?
C35 C34 H34 107.6 . . ?
P1 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 111.33(19) . . ?
C39 C37 P1 114.98(15) . . ?
C38 C37 P1 113.40(14) . . ?
C39 C37 H37 105.4 . . ?
C38 C37 H37 105.4 . . ?
P1 C37 H37 105.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
C3 N1 B1 C2 -2.85(14) . . . . ?
C13 N1 B1 C2 -161.1(2) . . . . ?
Rh1 N1 B1 C2 64.18(10) . . . . ?
C3 N1 B1 C4 160.4(2) . . . . ?
C13 N1 B1 C4 2.1(4) . . . . ?
Rh1 N1 B1 C4 -132.6(2) . . . . ?
C3 N1 B1 Rh1 -67.03(9) . . . . ?
C13 N1 B1 Rh1 134.7(2) . . . . ?
N1 B1 C2 C3 2.91(14) . . . . ?
C4 B1 C2 C3 -160.9(2) . . . . ?
Rh1 B1 C2 C3 65.18(10) . . . . ?
N1 B1 C2 C17 165.8(2) . . . . ?
C4 B1 C2 C17 2.0(4) . . . . ?
Rh1 B1 C2 C17 -131.9(2) . . . . ?
N1 B1 C2 Rh1 -62.27(10) . . . . ?
C4 B1 C2 Rh1 134.0(2) . . . . ?
C17 C2 C3 N1 -167.0(2) . . . . ?
B1 C2 C3 N1 -3.01(14) . . . . ?
Rh1 C2 C3 N1 69.20(10) . . . . ?
C17 C2 C3 C1 -8.8(4) . . . . ?
B1 C2 C3 C1 155.2(2) . . . . ?
Rh1 C2 C3 C1 -132.6(2) . . . . ?
C17 C2 C3 Rh1 123.8(2) . . . . ?
B1 C2 C3 Rh1 -72.21(11) . . . . ?
C13 N1 C3 C2 162.95(18) . . . . ?
B1 N1 C3 C2 3.08(15) . . . . ?
Rh1 N1 C3 C2 -72.04(11) . . . . ?
C13 N1 C3 C1 3.3(3) . . . . ?
B1 N1 C3 C1 -156.5(2) . . . . ?
Rh1 N1 C3 C1 128.4(2) . . . . ?
C13 N1 C3 Rh1 -125.02(19) . . . . ?
B1 N1 C3 Rh1 75.11(10) . . . . ?
C28 C1 C3 C2 122.7(2) . . . . ?
C24 C1 C3 C2 -54.1(3) . . . . ?
C28 C1 C3 N1 -85.8(3) . . . . ?
C24 C1 C3 N1 97.5(2) . . . . ?
C28 C1 C3 Rh1 13.3(3) . . . . ?
C24 C1 C3 Rh1 -163.47(15) . . . . ?
C4 C9 C8 C7 -0.1(3) . . . . ?
C10 C9 C8 C7 179.35(18) . . . . ?
C9 C8 C7 C6 -2.2(3) . . . . ?
C9 C8 C7 C12 178.12(19) . . . . ?
C8 C7 C6 C5 2.0(3) . . . . ?
C12 C7 C6 C5 -178.3(2) . . . . ?
C7 C6 C5 C4 0.5(3) . . . . ?
C7 C6 C5 C11 -177.90(19) . . . . ?
C6 C5 C4 C9 -2.8(3) . . . . ?
C11 C5 C4 C9 175.57(18) . . . . ?
C6 C5 C4 B1 170.04(19) . . . . ?
C11 C5 C4 B1 -11.6(3) . . . . ?
C8 C9 C4 C5 2.6(3) . . . . ?
C10 C9 C4 C5 -176.83(18) . . . . ?
C8 C9 C4 B1 -170.94(18) . . . . ?
C10 C9 C4 B1 9.6(3) . . . . ?
N1 B1 C4 C5 89.3(3) . . . . ?
C2 B1 C4 C5 -114.3(3) . . . . ?
Rh1 B1 C4 C5 -11.8(3) . . . . ?
N1 B1 C4 C9 -97.7(3) . . . . ?
C2 B1 C4 C9 58.6(3) . . . . ?
Rh1 B1 C4 C9 161.17(17) . . . . ?
C3 N1 C13 C15 47.7(3) . . . . ?
B1 N1 C13 C15 -161.8(2) . . . . ?
Rh1 N1 C13 C15 -47.0(2) . . . . ?
C3 N1 C13 C16 167.97(18) . . . . ?
B1 N1 C13 C16 -41.5(3) . . . . ?
Rh1 N1 C13 C16 73.3(2) . . . . ?
C3 N1 C13 C14 -73.5(2) . . . . ?
B1 N1 C13 C14 77.0(3) . . . . ?
Rh1 N1 C13 C14 -168.19(14) . . . . ?
C19 C18 C17 C22 1.0(3) . . . . ?
C19 C18 C17 C2 -175.24(18) . . . . ?
C3 C2 C17 C18 172.6(2) . . . . ?
B1 C2 C17 C18 16.0(3) . . . . ?
Rh1 C2 C17 C18 -94.3(2) . . . . ?
C3 C2 C17 C22 -3.4(3) . . . . ?
B1 C2 C17 C22 -160.0(2) . . . . ?
Rh1 C2 C17 C22 89.7(2) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C18 C19 C20 C23 176.3(2) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C23 C20 C21 C22 -175.65(19) . . . . ?
C20 C21 C22 C17 -0.8(3) . . . . ?
C18 C17 C22 C21 -0.4(3) . . . . ?
C2 C17 C22 C21 175.59(18) . . . . ?
C21 C20 C23 F3 -99.0(3) . . . . ?
C19 C20 C23 F3 83.9(3) . . . . ?
C21 C20 C23 F1 138.3(2) . . . . ?
C19 C20 C23 F1 -38.8(3) . . . . ?
C21 C20 C23 F2 21.0(3) . . . . ?
C19 C20 C23 F2 -156.1(2) . . . . ?
C28 C1 C24 C25 -0.6(3) . . . . ?
C3 C1 C24 C25 176.31(18) . . . . ?
C1 C24 C25 C26 0.3(3) . . . . ?
C30 N2 C26 C25 178.99(19) . . . . ?
C29 N2 C26 C25 9.8(3) . . . . ?
C30 N2 C26 C27 -1.1(3) . . . . ?
C29 N2 C26 C27 -170.28(19) . . . . ?
C24 C25 C26 N2 -179.85(19) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
N2 C26 C27 C28 179.57(19) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C26 C27 C28 C1 0.2(3) . . . . ?
C24 C1 C28 C27 0.3(3) . . . . ?
C3 C1 C28 C27 -176.43(19) . . . . ?
C37 P1 C31 C32 54.08(17) . . . . ?
C34 P1 C31 C32 163.62(15) . . . . ?
Rh1 P1 C31 C32 -72.68(15) . . . . ?
C37 P1 C31 C33 -75.22(19) . . . . ?
C34 P1 C31 C33 34.31(19) . . . . ?
Rh1 P1 C31 C33 158.02(14) . . . . ?
C37 P1 C34 C36 -54.58(18) . . . . ?
C31 P1 C34 C36 -168.20(16) . . . . ?
Rh1 P1 C34 C36 66.43(17) . . . . ?
C37 P1 C34 C35 -178.90(15) . . . . ?
C31 P1 C34 C35 67.49(17) . . . . ?
Rh1 P1 C34 C35 -57.89(16) . . . . ?
C34 P1 C37 C39 -63.03(18) . . . . ?
C31 P1 C37 C39 45.50(19) . . . . ?
Rh1 P1 C37 C39 174.72(14) . . . . ?
C34 P1 C37 C38 167.27(16) . . . . ?
C31 P1 C37 C38 -84.20(18) . . . . ?
Rh1 P1 C37 C38 45.02(18) . . . . ?

_refine_diff_density_max         0.955
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_test_a_CCDC17
_database_code_depnum_ccdc_archive 'CCDC 1997154'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H44 B Cl N P2 Rh'
_chemical_formula_sum            'C23 H44 B Cl N P2 Rh'
_chemical_formula_weight         545.70

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.118(5)
_cell_length_b                   14.618(8)
_cell_length_c                   28.215(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.720(16)
_cell_angle_gamma                90
_cell_volume                     5404(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      27.13
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.272
_exptl_absorpt_coefficient_mu    0.859
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 1.00 0.00 0.1440
-2.00 -1.00 0.00 0.1470
-2.00 -1.00 -2.00 0.1470
2.00 0.00 -1.00 0.1450
-1.00 0.00 0.00 0.1690
2.00 0.00 1.00 0.1760
-1.00 0.00 -1.00 0.1580
1.00 0.00 1.00 0.1870
1.00 0.00 2.00 0.2020
-1.00 0.00 -2.00 0.1410
2.00 -1.00 -2.00 0.1350
-2.00 1.00 2.00 0.1690
2.00 -1.00 -1.00 0.1330
2.00 -1.00 0.00 0.1480
-2.00 1.00 -1.00 0.1800
1.00 -1.00 -2.00 0.1180
1.00 -1.00 -1.00 0.1140
2.00 -2.00 -1.00 0.1230
-1.00 1.00 0.00 0.1710
-1.00 2.00 1.00 0.1640
1.00 -2.00 -1.00 0.1010
-1.00 2.00 0.00 0.1670
1.00 -2.00 0.00 0.1210
1.00 -2.00 1.00 0.1410
-1.00 2.00 -1.00 0.1620
-1.00 2.00 -2.00 0.1670
0.00 1.00 1.00 0.1530
0.00 -1.00 -1.00 0.0970
0.00 1.00 0.00 0.1360
0.00 -1.00 0.00 0.0780
0.00 -2.00 1.00 0.0970
0.00 2.00 -1.00 0.1430
0.00 -1.00 2.00 0.1720
0.00 1.00 -2.00 0.1390
1.00 2.00 2.00 0.1470
1.00 2.00 1.00 0.1280
-1.00 -2.00 -1.00 0.0920
1.00 2.00 -1.00 0.1180
-1.00 -2.00 1.00 0.0790
1.00 2.00 -2.00 0.1350
-1.00 -2.00 2.00 0.1020
0.00 0.00 1.00 0.1930
0.00 0.00 -1.00 0.1610
-1.00 0.00 2.00 0.1450
1.00 0.00 -2.00 0.1510

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            98171
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.554
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10634
_reflns_number_gt                10141
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The atomic displacement parameters of 
atoms C1_1 > C4_10 were restrained with the RIGU keyword in the ShelXL input ('enhanced rigid 
bond' restraint for all bonds in the connectivity list. Standard values of 
0.004 for both parameters s1 and s2 were used).
The displacement parameters of atoms C1_1 > C4_10 of the residues RESI 1 and RESI 10 
were restrained to the same value with the similarity restraint SIMU.
The 1-2 and 1-3 distances in RESI 1 and RESI 10 residues were restrained to the same 
values with the SAME keyword.
The Uii displacement parameters of atoms C1_1 > C4_10 were restrained with the ISOR 
keyword to approximate isotropic behavior.
The BUMP instruction was used to avoid short intramolecular H-H contacts.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+4.4866P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10634
_refine_ls_number_parameters     591
_refine_ls_number_restraints     206
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.006
_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 1.03779(2) 0.38554(2) 0.84450(2) 0.01175(4) Uani 1 1 d . . . . .
Cl1 Cl 0.97442(3) 0.54003(3) 0.82857(2) 0.01885(9) Uani 1 1 d . . . . .
P1 P 1.11602(3) 0.43469(3) 0.91518(2) 0.01821(9) Uani 1 1 d . . . . .
C1 C 1.10635(13) 0.20113(12) 0.86966(7) 0.0213(4) Uani 1 1 d . . . . .
N1 N 1.00507(10) 0.20340(9) 0.88773(5) 0.0163(3) Uani 1 1 d . . . . .
B1 B 0.95284(14) 0.28284(12) 0.87060(6) 0.0127(3) Uani 1 1 d . . . . .
Rh2 Rh 0.45606(2) 0.23475(2) 0.58369(2) 0.01265(4) Uani 1 1 d . . . . .
Cl2 Cl 0.50684(3) 0.07399(3) 0.58192(2) 0.02675(10) Uani 1 1 d . . . . .
P2 P 0.99971(3) 0.35768(3) 0.76507(2) 0.01638(9) Uani 1 1 d . . . . .
C2 C 1.13416(13) 0.27871(12) 0.84885(7) 0.0194(4) Uani 1 1 d . . . . .
N2 N 0.48833(11) 0.40687(10) 0.63668(5) 0.0174(3) Uani 1 1 d . . . . .
B2 B 0.54022(14) 0.32786(13) 0.62047(7) 0.0140(4) Uani 1 1 d . . . . .
C3 C 1.16485(18) 0.11279(16) 0.86480(11) 0.0489(7) Uani 1 1 d . . . . .
H3A H 1.236384 0.126557 0.859169 0.073 Uiso 1 1 calc R U . . .
H3B H 1.135042 0.077539 0.838037 0.073 Uiso 1 1 calc R U . . .
H3C H 1.161055 0.076992 0.894027 0.073 Uiso 1 1 calc R U . . .
P3 P 0.35332(4) 0.19759(3) 0.64390(2) 0.02194(10) Uani 1 1 d . . . . .
C4 C 1.23273(14) 0.28681(15) 0.82297(8) 0.0317(5) Uani 1 1 d . . . . .
H4A H 1.290463 0.269490 0.844415 0.047 Uiso 1 1 calc R U . . .
H4B H 1.241437 0.350099 0.812437 0.047 Uiso 1 1 calc R U . . .
H4C H 1.229862 0.246065 0.795353 0.047 Uiso 1 1 calc R U . . .
P4 P 0.51831(4) 0.24348(3) 0.50815(2) 0.02259(10) Uani 1 1 d . . . . .
C5 C 1.02506(16) 0.24667(13) 0.73874(7) 0.0259(4) Uani 1 1 d . . . . .
H5A H 1.023253 0.252472 0.704107 0.039 Uiso 1 1 calc R U . . .
H5B H 0.972993 0.202791 0.747828 0.039 Uiso 1 1 calc R U . . .
H5C H 1.092571 0.225048 0.750120 0.039 Uiso 1 1 calc R U . . .
C6 C 1.08016(16) 0.43319(13) 0.73116(7) 0.0282(4) Uani 1 1 d . . . . .
H6A H 1.064978 0.423925 0.697155 0.042 Uiso 1 1 calc R U . . .
H6B H 1.152139 0.419119 0.738731 0.042 Uiso 1 1 calc R U . . .
H6C H 1.066476 0.496994 0.739420 0.042 Uiso 1 1 calc R U . . .
C7 C 0.87284(15) 0.38795(13) 0.74166(7) 0.0232(4) Uani 1 1 d . . . . .
H7A H 0.869004 0.379484 0.707168 0.035 Uiso 1 1 calc R U . . .
H7B H 0.858773 0.452054 0.749143 0.035 Uiso 1 1 calc R U . . .
H7C H 0.822265 0.348643 0.756042 0.035 Uiso 1 1 calc R U . . .
C8 C 0.97040(13) 0.13357(12) 0.92251(6) 0.0190(4) Uani 1 1 d . . . . .
C9 C 0.95333(14) 0.03905(12) 0.89959(7) 0.0235(4) Uani 1 1 d . . . . .
H9A H 0.925697 -0.002967 0.922812 0.035 Uiso 1 1 calc R U . . .
H9B H 1.018436 0.015266 0.889180 0.035 Uiso 1 1 calc R U . . .
H9C H 0.904986 0.044605 0.872184 0.035 Uiso 1 1 calc R U . . .
C11 C 0.86977(14) 0.16250(12) 0.94297(7) 0.0220(4) Uani 1 1 d . . . . .
H11A H 0.851631 0.119108 0.967665 0.033 Uiso 1 1 calc R U . . .
H11B H 0.815951 0.163131 0.917662 0.033 Uiso 1 1 calc R U . . .
H11C H 0.877075 0.223855 0.956714 0.033 Uiso 1 1 calc R U . . .
C10 C 1.04861(16) 0.12622(14) 0.96489(8) 0.0315(5) Uani 1 1 d . . . . .
H10A H 1.031009 0.074221 0.984847 0.047 Uiso 1 1 calc R U . . .
H10B H 1.047531 0.182651 0.983618 0.047 Uiso 1 1 calc R U . . .
H10C H 1.117000 0.117123 0.953156 0.047 Uiso 1 1 calc R U . . .
C12 C 1.13596(16) 0.35856(14) 0.96574(7) 0.0279(4) Uani 1 1 d . . . . .
H12A H 1.183100 0.387198 0.989301 0.042 Uiso 1 1 calc R U . . .
H12B H 1.164983 0.300678 0.955181 0.042 Uiso 1 1 calc R U . . .
H12C H 1.070554 0.346774 0.979997 0.042 Uiso 1 1 calc R U . . .
C14 C 1.07040(16) 0.53837(13) 0.94309(7) 0.0255(4) Uani 1 1 d . . . . .
H14A H 1.119501 0.557371 0.968453 0.038 Uiso 1 1 calc R U . . .
H14B H 1.004139 0.526365 0.956491 0.038 Uiso 1 1 calc R U . . .
H14C H 1.063014 0.587133 0.919342 0.038 Uiso 1 1 calc R U . . .
C13 C 1.24549(15) 0.46919(15) 0.90279(8) 0.0326(5) Uani 1 1 d . . . . .
H13A H 1.278175 0.496988 0.931240 0.049 Uiso 1 1 calc R U . . .
H13B H 1.243320 0.513739 0.876808 0.049 Uiso 1 1 calc R U . . .
H13C H 1.284632 0.415420 0.893670 0.049 Uiso 1 1 calc R U . . .
C17 C 0.67137(13) 0.26089(12) 0.82195(6) 0.0175(3) Uani 1 1 d . . . . .
H17 H 0.634237 0.224683 0.799120 0.021 Uiso 1 1 calc R U . . .
C16 C 0.77542(13) 0.24426(11) 0.83043(6) 0.0145(3) Uani 1 1 d . . . . .
C15 C 0.83288(12) 0.29766(11) 0.86374(6) 0.0126(3) Uani 1 1 d . . . . .
C19 C 0.67609(13) 0.37998(11) 0.87949(6) 0.0167(3) Uani 1 1 d . . . . .
H19 H 0.642393 0.425952 0.896676 0.020 Uiso 1 1 calc R U . . .
C18 C 0.62060(12) 0.32867(12) 0.84584(6) 0.0183(3) Uani 1 1 d . . . . .
C20 C 0.78039(12) 0.36542(11) 0.88858(6) 0.0138(3) Uani 1 1 d . . . . .
C21 C 0.82138(14) 0.16719(12) 0.80286(6) 0.0197(4) Uani 1 1 d . . . . .
H21A H 0.894166 0.161764 0.811945 0.030 Uiso 1 1 calc R U . . .
H21B H 0.813106 0.180067 0.768805 0.030 Uiso 1 1 calc R U . . .
H21C H 0.786698 0.109757 0.809933 0.030 Uiso 1 1 calc R U . . .
C22 C 0.50763(14) 0.34521(15) 0.83603(8) 0.0297(4) Uani 1 1 d . . . . .
H22A H 0.487539 0.401663 0.851832 0.044 Uiso 1 1 calc R U . . .
H22B H 0.468838 0.293658 0.848158 0.044 Uiso 1 1 calc R U . . .
H22C H 0.493390 0.351011 0.801752 0.044 Uiso 1 1 calc R U . . .
C23 C 0.83535(13) 0.42249(12) 0.92597(6) 0.0176(3) Uani 1 1 d . . . . .
H23A H 0.785912 0.447836 0.947387 0.026 Uiso 1 1 calc R U . . .
H23B H 0.871336 0.472548 0.910811 0.026 Uiso 1 1 calc R U . . .
H23C H 0.884676 0.384304 0.944099 0.026 Uiso 1 1 calc R U . . .
C24 C 0.39687(12) 0.42058(12) 0.60718(6) 0.0163(3) Uani 1 1 d . . . . .
C25 C 0.37380(12) 0.35079(12) 0.57798(6) 0.0165(3) Uani 1 1 d . . . . .
C26 C 0.33549(15) 0.50761(13) 0.60738(7) 0.0262(4) Uani 1 1 d . . . . .
H26A H 0.296076 0.513669 0.577159 0.039 Uiso 1 1 calc R U . . .
H26B H 0.381641 0.560000 0.611633 0.039 Uiso 1 1 calc R U . . .
H26C H 0.288816 0.505811 0.633470 0.039 Uiso 1 1 calc R U . . .
C27 C 0.28291(14) 0.35199(14) 0.54283(7) 0.0267(4) Uani 1 1 d . . . . .
H27A H 0.281488 0.410067 0.525454 0.040 Uiso 1 1 calc R U . . .
H27B H 0.219933 0.345459 0.559865 0.040 Uiso 1 1 calc R U . . .
H27C H 0.288487 0.301229 0.520410 0.040 Uiso 1 1 calc R U . . .
C28 C 0.39609(19) 0.1167(2) 0.68933(9) 0.0508(7) Uani 1 1 d . . . . .
H28A H 0.336814 0.090912 0.704466 0.076 Uiso 1 1 calc R U . . .
H28B H 0.440061 0.148040 0.713221 0.076 Uiso 1 1 calc R U . . .
H28C H 0.434517 0.067342 0.674856 0.076 Uiso 1 1 calc R U . . .
C29 C 0.2847(2) 0.28159(17) 0.67738(10) 0.0511(7) Uani 1 1 d . . . . .
H29A H 0.231561 0.250930 0.694761 0.077 Uiso 1 1 calc R U . . .
H29B H 0.253253 0.326728 0.655573 0.077 Uiso 1 1 calc R U . . .
H29C H 0.332344 0.312511 0.699904 0.077 Uiso 1 1 calc R U . . .
C30 C 0.24905(15) 0.13583(15) 0.61405(9) 0.0355(5) Uani 1 1 d . . . . .
H30A H 0.202900 0.112732 0.637608 0.053 Uiso 1 1 calc R U . . .
H30B H 0.276320 0.084368 0.596351 0.053 Uiso 1 1 calc R U . . .
H30C H 0.211542 0.177016 0.592064 0.053 Uiso 1 1 calc R U . . .
C31 C 0.44830(16) 0.16035(16) 0.47110(8) 0.0350(5) Uani 1 1 d . . . . .
H31A H 0.474597 0.160783 0.439162 0.052 Uiso 1 1 calc R U . . .
H31B H 0.375677 0.176364 0.469251 0.052 Uiso 1 1 calc R U . . .
H31C H 0.456984 0.099207 0.484951 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5017(2) 0.34499(18) 0.47100(8) 0.0476(6) Uani 1 1 d . . . . .
H32A H 0.527627 0.332720 0.439623 0.071 Uiso 1 1 calc R U . . .
H32B H 0.539508 0.396215 0.485759 0.071 Uiso 1 1 calc R U . . .
H32C H 0.429060 0.360567 0.467671 0.071 Uiso 1 1 calc R U . . .
C33 C 0.64985(16) 0.20956(18) 0.50178(8) 0.0374(5) Uani 1 1 d . . . . .
H33A H 0.663786 0.205985 0.468018 0.056 Uiso 1 1 calc R U . . .
H33B H 0.661565 0.149578 0.516569 0.056 Uiso 1 1 calc R U . . .
H33C H 0.695329 0.254791 0.517326 0.056 Uiso 1 1 calc R U . . .
C34 C 0.65996(12) 0.31188(11) 0.61944(6) 0.0142(3) Uani 1 1 d . . . . .
C35 C 0.71404(13) 0.24110(11) 0.64362(6) 0.0155(3) Uani 1 1 d . . . . .
C36 C 0.81852(13) 0.22950(11) 0.63785(6) 0.0166(3) Uani 1 1 d . . . . .
H36 H 0.853411 0.181200 0.654274 0.020 Uiso 1 1 calc R U . . .
C37 C 0.87266(13) 0.28641(12) 0.60887(6) 0.0170(3) Uani 1 1 d . . . . .
C38 C 0.81985(13) 0.35625(11) 0.58514(6) 0.0168(3) Uani 1 1 d . . . . .
H38 H 0.855752 0.396181 0.565249 0.020 Uiso 1 1 calc R U . . .
C39 C 0.71522(13) 0.36939(11) 0.58974(6) 0.0157(3) Uani 1 1 d . . . . .
C40 C 0.66097(14) 0.17735(13) 0.67637(6) 0.0227(4) Uani 1 1 d . . . . .
H40A H 0.711542 0.137827 0.692827 0.034 Uiso 1 1 calc R U . . .
H40B H 0.611861 0.139571 0.657869 0.034 Uiso 1 1 calc R U . . .
H40C H 0.624968 0.213161 0.699708 0.034 Uiso 1 1 calc R U . . .
C41 C 0.98573(14) 0.27348(13) 0.60295(7) 0.0242(4) Uani 1 1 d . . . . .
H41A H 0.998549 0.267370 0.569157 0.036 Uiso 1 1 calc R U . . .
H41B H 1.008937 0.218115 0.619810 0.036 Uiso 1 1 calc R U . . .
H41C H 1.022966 0.326584 0.616035 0.036 Uiso 1 1 calc R U . . .
C42 C 0.66525(14) 0.44579(12) 0.56102(7) 0.0216(4) Uani 1 1 d . . . . .
H42A H 0.686065 0.442100 0.528171 0.032 Uiso 1 1 calc R U . . .
H42B H 0.686368 0.504865 0.574650 0.032 Uiso 1 1 calc R U . . .
H42C H 0.590895 0.439940 0.561600 0.032 Uiso 1 1 calc R U . . .
C1_1 C 0.5225(2) 0.4749(2) 0.67453(13) 0.0214(5) Uani 0.581(5) 1 d D U P A 1
C2_1 C 0.4401(3) 0.4778(3) 0.71162(19) 0.0274(8) Uani 0.581(5) 1 d D U P A 1
H2A_1 H 0.459746 0.522200 0.736406 0.041 Uiso 0.581(5) 1 calc R U P A 1
H2B_1 H 0.433375 0.417045 0.725865 0.041 Uiso 0.581(5) 1 calc R U P A 1
H2C_1 H 0.374676 0.495883 0.696185 0.041 Uiso 0.581(5) 1 calc R U P A 1
C3_1 C 0.6200(3) 0.4401(3) 0.70043(14) 0.0292(7) Uani 0.581(5) 1 d D U P A 1
H3A_1 H 0.636216 0.478836 0.728117 0.044 Uiso 0.581(5) 1 calc R U P A 1
H3B_1 H 0.676493 0.442219 0.678934 0.044 Uiso 0.581(5) 1 calc R U P A 1
H3C_1 H 0.609817 0.376921 0.710835 0.044 Uiso 0.581(5) 1 calc R U P A 1
C4_1 C 0.5449(3) 0.5720(2) 0.65751(13) 0.0277(7) Uani 0.581(5) 1 d D U P A 1
H4A_1 H 0.595354 0.600747 0.679494 0.042 Uiso 0.581(5) 1 calc R U P A 1
H4B_1 H 0.481830 0.607980 0.656412 0.042 Uiso 0.581(5) 1 calc R U P A 1
H4C_1 H 0.571902 0.569324 0.625747 0.042 Uiso 0.581(5) 1 calc R U P A 1
C1_10 C 0.5201(3) 0.4590(3) 0.68050(16) 0.0221(6) Uani 0.419(5) 1 d D U P A 2
C2_10 C 0.4319(4) 0.4952(5) 0.7094(3) 0.0236(10) Uani 0.419(5) 1 d D U P A 2
H2A_10 H 0.459248 0.518789 0.739963 0.035 Uiso 0.419(5) 1 calc R U P A 2
H2B_10 H 0.383916 0.445335 0.714958 0.035 Uiso 0.419(5) 1 calc R U P A 2
H2C_10 H 0.396371 0.544405 0.691798 0.035 Uiso 0.419(5) 1 calc R U P A 2
C3_10 C 0.5866(4) 0.4000(3) 0.71442(16) 0.0247(9) Uani 0.419(5) 1 d D U P A 2
H3A_10 H 0.606637 0.435608 0.742770 0.037 Uiso 0.419(5) 1 calc R U P A 2
H3B_10 H 0.647820 0.380505 0.698554 0.037 Uiso 0.419(5) 1 calc R U P A 2
H3C_10 H 0.547918 0.345995 0.723641 0.037 Uiso 0.419(5) 1 calc R U P A 2
C4_10 C 0.5861(4) 0.5391(4) 0.66517(18) 0.0301(9) Uani 0.419(5) 1 d D U P A 2
H4A_10 H 0.601369 0.579209 0.692422 0.045 Uiso 0.419(5) 1 calc R U P A 2
H4B_10 H 0.549145 0.573798 0.640076 0.045 Uiso 0.419(5) 1 calc R U P A 2
H4C_10 H 0.649902 0.515615 0.653201 0.045 Uiso 0.419(5) 1 calc R U P A 2


_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 C2 2.0092(18) . ?
Rh1 B1 2.0287(19) . ?
Rh1 P2 2.3092(9) . ?
Rh1 P1 2.3136(8) . ?
Rh1 Cl1 2.4407(12) . ?
P1 C12 1.818(2) . ?
P1 C13 1.821(2) . ?
P1 C14 1.822(2) . ?
C1 C2 1.336(3) . ?
C1 N1 1.446(2) . ?
C1 C3 1.512(3) . ?
N1 B1 1.421(2) . ?
N1 C8 1.501(2) . ?
B1 C15 1.591(2) . ?
Rh2 B2 2.010(2) . ?
Rh2 C25 2.0127(18) . ?
Rh2 P3 2.2837(8) . ?
Rh2 P4 2.3218(9) . ?
Rh2 Cl2 2.4436(13) . ?
P2 C7 1.816(2) . ?
P2 C5 1.822(2) . ?
P2 C6 1.8285(19) . ?
C2 C4 1.520(2) . ?
N2 B2 1.427(2) . ?
N2 C24 1.441(2) . ?
N2 C1_10 1.495(5) . ?
N2 C1_1 1.511(4) . ?
B2 C34 1.590(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
P3 C30 1.813(2) . ?
P3 C28 1.813(2) . ?
P3 C29 1.814(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
P4 C33 1.813(2) . ?
P4 C31 1.823(2) . ?
P4 C32 1.824(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C11 1.526(3) . ?
C8 C9 1.537(3) . ?
C8 C10 1.542(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C17 C18 1.386(3) . ?
C17 C16 1.396(2) . ?
C17 H17 0.9500 . ?
C16 C15 1.412(2) . ?
C16 C21 1.511(2) . ?
C15 C20 1.412(2) . ?
C19 C18 1.389(3) . ?
C19 C20 1.396(2) . ?
C19 H19 0.9500 . ?
C18 C22 1.514(2) . ?
C20 C23 1.502(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.337(3) . ?
C24 C26 1.506(2) . ?
C25 C27 1.514(2) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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 C39 1.411(2) . ?
C34 C35 1.412(2) . ?
C35 C36 1.398(2) . ?
C35 C40 1.506(2) . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(2) . ?
C37 C41 1.512(2) . ?
C38 C39 1.398(2) . ?
C38 H38 0.9500 . ?
C39 C42 1.511(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C1_1 C3_1 1.530(4) . ?
C1_1 C4_1 1.531(4) . ?
C1_1 C2_1 1.541(3) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C1_10 C4_10 1.530(4) . ?
C1_10 C3_10 1.531(4) . ?
C1_10 C2_10 1.541(3) . ?
C2_10 H2A_10 0.9800 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?
C4_10 H4A_10 0.9800 . ?
C4_10 H4B_10 0.9800 . ?
C4_10 H4C_10 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
C2 Rh1 B1 75.97(8) . . ?
C2 Rh1 P2 91.65(6) . . ?
B1 Rh1 P2 97.15(6) . . ?
C2 Rh1 P1 86.37(6) . . ?
B1 Rh1 P1 98.38(6) . . ?
P2 Rh1 P1 163.362(18) . . ?
C2 Rh1 Cl1 159.74(5) . . ?
B1 Rh1 Cl1 124.28(6) . . ?
P2 Rh1 Cl1 85.89(2) . . ?
P1 Rh1 Cl1 90.27(3) . . ?
C12 P1 C13 102.67(10) . . ?
C12 P1 C14 102.01(10) . . ?
C13 P1 C14 100.43(10) . . ?
C12 P1 Rh1 121.84(7) . . ?
C13 P1 Rh1 107.46(8) . . ?
C14 P1 Rh1 119.31(7) . . ?
C2 C1 N1 114.21(15) . . ?
C2 C1 C3 122.34(17) . . ?
N1 C1 C3 122.04(16) . . ?
B1 N1 C1 109.58(14) . . ?
B1 N1 C8 128.44(14) . . ?
C1 N1 C8 121.79(14) . . ?
N1 B1 C15 127.63(15) . . ?
N1 B1 Rh1 117.63(12) . . ?
C15 B1 Rh1 114.35(12) . . ?
B2 Rh2 C25 75.51(8) . . ?
B2 Rh2 P3 96.09(6) . . ?
C25 Rh2 P3 85.81(5) . . ?
B2 Rh2 P4 103.19(6) . . ?
C25 Rh2 P4 95.21(5) . . ?
P3 Rh2 P4 160.33(2) . . ?
B2 Rh2 Cl2 121.21(6) . . ?
C25 Rh2 Cl2 162.64(5) . . ?
P3 Rh2 Cl2 87.56(2) . . ?
P4 Rh2 Cl2 85.758(19) . . ?
C7 P2 C5 104.52(9) . . ?
C7 P2 C6 101.79(10) . . ?
C5 P2 C6 101.73(9) . . ?
C7 P2 Rh1 117.54(6) . . ?
C5 P2 Rh1 121.17(7) . . ?
C6 P2 Rh1 107.32(7) . . ?
C1 C2 C4 122.26(16) . . ?
C1 C2 Rh1 120.17(13) . . ?
C4 C2 Rh1 117.21(13) . . ?
B2 N2 C24 108.91(14) . . ?
B2 N2 C1_10 124.0(2) . . ?
C24 N2 C1_10 126.75(19) . . ?
B2 N2 C1_1 128.97(17) . . ?
C24 N2 C1_1 121.83(17) . . ?
N2 B2 C34 127.71(15) . . ?
N2 B2 Rh2 117.06(12) . . ?
C34 B2 Rh2 114.21(12) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C30 P3 C28 101.83(13) . . ?
C30 P3 C29 101.37(12) . . ?
C28 P3 C29 102.58(14) . . ?
C30 P3 Rh2 103.41(8) . . ?
C28 P3 Rh2 120.48(9) . . ?
C29 P3 Rh2 123.45(9) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C33 P4 C31 102.53(10) . . ?
C33 P4 C32 104.71(13) . . ?
C31 P4 C32 99.76(12) . . ?
C33 P4 Rh2 117.00(8) . . ?
C31 P4 Rh2 107.48(8) . . ?
C32 P4 Rh2 122.32(9) . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P2 C7 H7A 109.5 . . ?
P2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C11 110.69(14) . . ?
N1 C8 C9 112.26(15) . . ?
C11 C8 C9 107.27(14) . . ?
N1 C8 C10 110.08(14) . . ?
C11 C8 C10 106.36(16) . . ?
C9 C8 C10 109.99(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C12 H12A 109.5 . . ?
P1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C14 H14A 109.5 . . ?
P1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C17 C16 121.97(16) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C16 C15 120.31(15) . . ?
C17 C16 C21 116.90(15) . . ?
C15 C16 C21 122.79(15) . . ?
C20 C15 C16 117.44(15) . . ?
C20 C15 B1 122.55(14) . . ?
C16 C15 B1 119.96(14) . . ?
C18 C19 C20 121.37(16) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C17 C18 C19 118.04(15) . . ?
C17 C18 C22 120.92(17) . . ?
C19 C18 C22 121.03(17) . . ?
C19 C20 C15 120.83(15) . . ?
C19 C20 C23 118.55(15) . . ?
C15 C20 C23 120.61(15) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N2 114.06(15) . . ?
C25 C24 C26 122.78(16) . . ?
N2 C24 C26 123.09(15) . . ?
C24 C25 C27 122.89(16) . . ?
C24 C25 Rh2 119.27(13) . . ?
C27 C25 Rh2 117.68(12) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P3 C28 H28A 109.5 . . ?
P3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P3 C29 H29A 109.5 . . ?
P3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P3 C30 H30A 109.5 . . ?
P3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P4 C31 H31A 109.5 . . ?
P4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P4 C32 H32A 109.5 . . ?
P4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P4 C33 H33A 109.5 . . ?
P4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 117.58(15) . . ?
C39 C34 B2 117.33(14) . . ?
C35 C34 B2 124.96(15) . . ?
C36 C35 C34 120.35(16) . . ?
C36 C35 C40 118.73(15) . . ?
C34 C35 C40 120.91(15) . . ?
C37 C36 C35 121.91(16) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 117.92(16) . . ?
C36 C37 C41 121.53(16) . . ?
C38 C37 C41 120.56(16) . . ?
C37 C38 C39 121.74(16) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C34 120.49(16) . . ?
C38 C39 C42 117.04(16) . . ?
C34 C39 C42 122.46(15) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C1_1 C3_1 109.4(2) . . ?
N2 C1_1 C4_1 116.3(3) . . ?
C3_1 C1_1 C4_1 106.8(3) . . ?
N2 C1_1 C2_1 107.7(3) . . ?
C3_1 C1_1 C2_1 106.4(3) . . ?
C4_1 C1_1 C2_1 109.8(2) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C1_1 C3_1 H3A_1 109.5 . . ?
C1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C1_1 C4_1 H4A_1 109.5 . . ?
C1_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C1_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
N2 C1_10 C4_10 107.2(3) . . ?
N2 C1_10 C3_10 110.9(3) . . ?
C4_10 C1_10 C3_10 107.2(3) . . ?
N2 C1_10 C2_10 115.2(4) . . ?
C4_10 C1_10 C2_10 109.7(3) . . ?
C3_10 C1_10 C2_10 106.4(3) . . ?
C1_10 C2_10 H2A_10 109.5 . . ?
C1_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
C1_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?
C1_10 C3_10 H3A_10 109.5 . . ?
C1_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
C1_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?
C1_10 C4_10 H4A_10 109.5 . . ?
C1_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4B_10 109.5 . . ?
C1_10 C4_10 H4C_10 109.5 . . ?
H4A_10 C4_10 H4C_10 109.5 . . ?
H4B_10 C4_10 H4C_10 109.5 . . ?

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
C2 C1 N1 B1 11.1(2) . . . . ?
C3 C1 N1 B1 -155.7(2) . . . . ?
C2 C1 N1 C8 -164.21(16) . . . . ?
C3 C1 N1 C8 29.0(3) . . . . ?
C1 N1 B1 C15 154.90(17) . . . . ?
C8 N1 B1 C15 -30.2(3) . . . . ?
C1 N1 B1 Rh1 -17.48(19) . . . . ?
C8 N1 B1 Rh1 157.41(14) . . . . ?
N1 C1 C2 C4 -173.25(17) . . . . ?
C3 C1 C2 C4 -6.5(3) . . . . ?
N1 C1 C2 Rh1 -0.3(2) . . . . ?
C3 C1 C2 Rh1 166.46(18) . . . . ?
C24 N2 B2 C34 144.29(17) . . . . ?
C1_10 N2 B2 C34 -41.8(3) . . . . ?
C1_1 N2 B2 C34 -29.5(3) . . . . ?
C24 N2 B2 Rh2 -23.40(18) . . . . ?
C1_10 N2 B2 Rh2 150.6(2) . . . . ?
C1_1 N2 B2 Rh2 162.8(2) . . . . ?
B1 N1 C8 C11 -5.6(2) . . . . ?
C1 N1 C8 C11 168.73(16) . . . . ?
B1 N1 C8 C9 114.23(19) . . . . ?
C1 N1 C8 C9 -71.4(2) . . . . ?
B1 N1 C8 C10 -122.89(19) . . . . ?
C1 N1 C8 C10 51.4(2) . . . . ?
C18 C17 C16 C15 -0.8(3) . . . . ?
C18 C17 C16 C21 178.75(16) . . . . ?
C17 C16 C15 C20 1.9(2) . . . . ?
C21 C16 C15 C20 -177.61(15) . . . . ?
C17 C16 C15 B1 -175.77(15) . . . . ?
C21 C16 C15 B1 4.8(2) . . . . ?
N1 B1 C15 C20 118.1(2) . . . . ?
Rh1 B1 C15 C20 -69.30(18) . . . . ?
N1 B1 C15 C16 -64.4(2) . . . . ?
Rh1 B1 C15 C16 108.22(15) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C16 C17 C18 C22 -179.90(17) . . . . ?
C20 C19 C18 C17 1.2(2) . . . . ?
C20 C19 C18 C22 -179.71(16) . . . . ?
C18 C19 C20 C15 0.0(2) . . . . ?
C18 C19 C20 C23 -179.11(15) . . . . ?
C16 C15 C20 C19 -1.5(2) . . . . ?
B1 C15 C20 C19 176.09(15) . . . . ?
C16 C15 C20 C23 177.56(15) . . . . ?
B1 C15 C20 C23 -4.9(2) . . . . ?
B2 N2 C24 C25 10.4(2) . . . . ?
C1_10 N2 C24 C25 -163.4(3) . . . . ?
C1_1 N2 C24 C25 -175.3(2) . . . . ?
B2 N2 C24 C26 -166.72(17) . . . . ?
C1_10 N2 C24 C26 19.5(3) . . . . ?
C1_1 N2 C24 C26 7.6(3) . . . . ?
N2 C24 C25 C27 -178.01(16) . . . . ?
C26 C24 C25 C27 -0.9(3) . . . . ?
N2 C24 C25 Rh2 6.7(2) . . . . ?
C26 C24 C25 Rh2 -176.20(14) . . . . ?
N2 B2 C34 C39 -64.2(2) . . . . ?
Rh2 B2 C34 C39 103.82(16) . . . . ?
N2 B2 C34 C35 120.0(2) . . . . ?
Rh2 B2 C34 C35 -72.03(19) . . . . ?
C39 C34 C35 C36 0.0(2) . . . . ?
B2 C34 C35 C36 175.79(15) . . . . ?
C39 C34 C35 C40 179.38(15) . . . . ?
B2 C34 C35 C40 -4.8(3) . . . . ?
C34 C35 C36 C37 0.4(3) . . . . ?
C40 C35 C36 C37 -179.02(16) . . . . ?
C35 C36 C37 C38 -0.2(2) . . . . ?
C35 C36 C37 C41 179.84(16) . . . . ?
C36 C37 C38 C39 -0.4(3) . . . . ?
C41 C37 C38 C39 179.59(16) . . . . ?
C37 C38 C39 C34 0.7(3) . . . . ?
C37 C38 C39 C42 -178.13(16) . . . . ?
C35 C34 C39 C38 -0.5(2) . . . . ?
B2 C34 C39 C38 -176.66(15) . . . . ?
C35 C34 C39 C42 178.29(16) . . . . ?
B2 C34 C39 C42 2.1(2) . . . . ?
B2 N2 C1_1 C3_1 -8.3(4) . . . . ?
C24 N2 C1_1 C3_1 178.6(2) . . . . ?
B2 N2 C1_1 C4_1 112.7(3) . . . . ?
C24 N2 C1_1 C4_1 -60.4(3) . . . . ?
B2 N2 C1_1 C2_1 -123.6(3) . . . . ?
C24 N2 C1_1 C2_1 63.3(3) . . . . ?
B2 N2 C1_10 C4_10 95.7(3) . . . . ?
C24 N2 C1_10 C4_10 -91.5(3) . . . . ?
B2 N2 C1_10 C3_10 -21.0(4) . . . . ?
C24 N2 C1_10 C3_10 151.8(3) . . . . ?
B2 N2 C1_10 C2_10 -142.0(3) . . . . ?
C24 N2 C1_10 C2_10 30.9(4) . . . . ?

_refine_diff_density_max         0.551
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_test_a_CCDC18
_database_code_depnum_ccdc_archive 'CCDC 1997164'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H51 B Cl N P Rh'
_chemical_formula_sum            'C28 H51 B Cl N P Rh'
_chemical_formula_weight         581.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.740(3)
_cell_length_b                   15.319(4)
_cell_length_c                   14.833(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.828(9)
_cell_angle_gamma                90
_cell_volume                     2988.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      26.76
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    0.730
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            45037
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.659
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6124
_reflns_number_gt                5346
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
All Hydrogen atoms except H2, H3 and H4 were assigned to idealised positions.
The coordinates of H2, H3 and H4 were refined freely. 

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+7.2230P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6124
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.38642(2) 0.19333(2) 0.63952(2) 0.01809(8) Uani 1 1 d . . . . .
N1 N 0.16127(19) 0.30546(16) 0.61109(19) 0.0200(5) Uani 1 1 d . . . . .
H1 H 0.210213 0.279928 0.663707 0.024 Uiso 1 1 calc R U . . .
C1 C 0.2271(2) 0.19872(19) 0.5225(2) 0.0193(6) Uani 1 1 d . . . . .
B1 B 0.1550(2) 0.2775(2) 0.5198(3) 0.0200(6) Uani 1 1 d . . . . .
Cl1 Cl 0.40214(8) 0.17547(7) 0.80381(7) 0.0438(2) Uani 1 1 d . . . . .
P1 P 0.53916(6) 0.26432(5) 0.69547(6) 0.02001(16) Uani 1 1 d . . . . .
C4 C 0.3012(2) 0.2159(2) 0.4852(2) 0.0191(6) Uani 1 1 d . . . . .
H2 H 0.302(3) 0.272(2) 0.457(3) 0.026 Uiso 1 1 d . U . . .
C3 C 0.1729(3) 0.0948(2) 0.6266(3) 0.0320(7) Uani 1 1 d . . . . .
H3A H 0.123445 0.140850 0.617747 0.048 Uiso 1 1 calc R U . . .
H3B H 0.219140 0.087839 0.698633 0.048 Uiso 1 1 calc R U . . .
H3C H 0.137082 0.039746 0.599558 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2329(2) 0.1193(2) 0.5712(2) 0.0238(6) Uani 1 1 d . . . . .
H4 H 0.260(3) 0.062(3) 0.564(3) 0.032 Uiso 1 1 d . U . . .
C5 C 0.3811(2) 0.1580(2) 0.4982(2) 0.0207(6) Uani 1 1 d . . . . .
H3 H 0.429(3) 0.180(2) 0.480(3) 0.028 Uiso 1 1 d . U . . .
C9 C -0.0707(2) 0.3036(2) 0.2516(2) 0.0291(7) Uani 1 1 d . . . . .
H9 H -0.131908 0.273567 0.210293 0.035 Uiso 1 1 calc R U . . .
C8 C -0.0091(2) 0.2720(2) 0.3480(2) 0.0248(6) Uani 1 1 d . . . . .
C7 C 0.0818(2) 0.3167(2) 0.4116(2) 0.0207(6) Uani 1 1 d . . . . .
C6 C 0.3748(3) 0.0611(2) 0.4777(3) 0.0316(7) Uani 1 1 d . . . . .
H6A H 0.303514 0.042693 0.446498 0.047 Uiso 1 1 calc R U . . .
H6B H 0.412512 0.029633 0.541378 0.047 Uiso 1 1 calc R U . . .
H6C H 0.404476 0.048218 0.431845 0.047 Uiso 1 1 calc R U . . .
C10 C -0.0454(2) 0.3779(2) 0.2137(2) 0.0295(7) Uani 1 1 d . . . . .
C11 C 0.0442(2) 0.4205(2) 0.2758(2) 0.0260(7) Uani 1 1 d . . . . .
H11 H 0.062705 0.471369 0.251294 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1080(2) 0.3911(2) 0.3732(2) 0.0224(6) Uani 1 1 d . . . . .
C13 C -0.0391(3) 0.1901(2) 0.3831(3) 0.0333(8) Uani 1 1 d . . . . .
H13A H -0.099246 0.164736 0.327263 0.050 Uiso 1 1 calc R U . . .
H13B H -0.054705 0.203848 0.439154 0.050 Uiso 1 1 calc R U . . .
H13C H 0.017071 0.148087 0.405981 0.050 Uiso 1 1 calc R U . . .
C14 C -0.1120(3) 0.4103(3) 0.1080(3) 0.0394(9) Uani 1 1 d . . . . .
H14A H -0.079343 0.397606 0.064726 0.059 Uiso 1 1 calc R U . . .
H14B H -0.121729 0.473496 0.109625 0.059 Uiso 1 1 calc R U . . .
H14C H -0.178131 0.380990 0.081012 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2065(2) 0.4390(2) 0.4320(3) 0.0271(7) Uani 1 1 d . . . . .
H15A H 0.251596 0.429202 0.400572 0.041 Uiso 1 1 calc R U . . .
H15B H 0.239241 0.417421 0.501670 0.041 Uiso 1 1 calc R U . . .
H15C H 0.192922 0.501635 0.432023 0.041 Uiso 1 1 calc R U . . .
C16 C 0.1025(2) 0.3696(2) 0.6386(2) 0.0214(6) Uani 1 1 d . . . . .
C17 C -0.0112(2) 0.3512(2) 0.5805(2) 0.0273(7) Uani 1 1 d . . . . .
H17A H -0.033210 0.358697 0.507995 0.041 Uiso 1 1 calc R U . . .
H17B H -0.048558 0.391968 0.602473 0.041 Uiso 1 1 calc R U . . .
H17C H -0.024936 0.291214 0.593736 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1258(3) 0.4622(2) 0.6176(3) 0.0290(7) Uani 1 1 d . . . . .
H18A H 0.102418 0.469634 0.544817 0.044 Uiso 1 1 calc R U . . .
H18B H 0.199288 0.472465 0.653473 0.044 Uiso 1 1 calc R U . . .
H18C H 0.090724 0.504115 0.640886 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1359(3) 0.3583(2) 0.7515(2) 0.0321(7) Uani 1 1 d . . . . .
H19A H 0.098224 0.399152 0.772862 0.048 Uiso 1 1 calc R U . . .
H19B H 0.208913 0.370144 0.789218 0.048 Uiso 1 1 calc R U . . .
H19C H 0.122056 0.298345 0.764726 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5536(3) 0.3289(3) 0.5953(3) 0.0406(9) Uani 1 1 d . . . . .
H20 H 0.526707 0.290794 0.534028 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4814(3) 0.4089(3) 0.5669(4) 0.0576(13) Uani 1 1 d . . . . .
H21A H 0.469376 0.430744 0.500296 0.086 Uiso 1 1 calc R U . . .
H21B H 0.512650 0.455047 0.617364 0.086 Uiso 1 1 calc R U . . .
H21C H 0.416594 0.391565 0.565010 0.086 Uiso 1 1 calc R U . . .
C22 C 0.6623(3) 0.3539(3) 0.6154(3) 0.0498(11) Uani 1 1 d . . . . .
H22A H 0.702972 0.300825 0.625751 0.075 Uiso 1 1 calc R U . . .
H22B H 0.693293 0.390590 0.675924 0.075 Uiso 1 1 calc R U . . .
H22C H 0.659883 0.386157 0.557299 0.075 Uiso 1 1 calc R U . . .
C23 C 0.5609(3) 0.3383(3) 0.8015(3) 0.0426(9) Uani 1 1 d . . . . .
H23 H 0.567095 0.298963 0.857789 0.051 Uiso 1 1 calc R U . . .
C24 C 0.4715(3) 0.3970(3) 0.7826(4) 0.0529(12) Uani 1 1 d . . . . .
H24A H 0.465858 0.442211 0.733498 0.079 Uiso 1 1 calc R U . . .
H24B H 0.481890 0.424636 0.846085 0.079 Uiso 1 1 calc R U . . .
H24C H 0.409007 0.362288 0.755806 0.079 Uiso 1 1 calc R U . . .
C25 C 0.6603(3) 0.3908(3) 0.8447(4) 0.0575(12) Uani 1 1 d . . . . .
H25A H 0.716784 0.352175 0.853782 0.086 Uiso 1 1 calc R U . . .
H25B H 0.672575 0.415697 0.910109 0.086 Uiso 1 1 calc R U . . .
H25C H 0.654905 0.437907 0.797932 0.086 Uiso 1 1 calc R U . . .
C26 C 0.6551(3) 0.1951(3) 0.7475(3) 0.0393(8) Uani 1 1 d . . . . .
H26 H 0.715487 0.233369 0.763899 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6485(3) 0.1281(3) 0.6675(4) 0.0478(10) Uani 1 1 d . . . . .
H28A H 0.636541 0.158557 0.604997 0.072 Uiso 1 1 calc R U . . .
H28B H 0.592411 0.087565 0.654003 0.072 Uiso 1 1 calc R U . . .
H28C H 0.712488 0.095460 0.692517 0.072 Uiso 1 1 calc R U . . .
C27 C 0.6688(4) 0.1488(3) 0.8438(3) 0.0611(14) Uani 1 1 d . . . . .
H27A H 0.610126 0.110925 0.828896 0.092 Uiso 1 1 calc R U . . .
H27B H 0.674068 0.192302 0.894470 0.092 Uiso 1 1 calc R U . . .
H27C H 0.730870 0.113541 0.870082 0.092 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C4 2.083(3) . ?
Rh1 C5 2.131(3) . ?
Rh1 C1 2.204(3) . ?
Rh1 P1 2.2921(9) . ?
Rh1 C2 2.316(3) . ?
Rh1 Cl1 2.3574(9) . ?
N1 B1 1.383(4) . ?
N1 C16 1.484(4) . ?
N1 H1 0.8800 . ?
C1 C2 1.397(4) . ?
C1 C4 1.453(4) . ?
C1 B1 1.597(4) . ?
B1 C7 1.592(4) . ?
P1 C23 1.845(4) . ?
P1 C26 1.857(4) . ?
P1 C20 1.875(4) . ?
C4 C5 1.417(4) . ?
C4 H2 0.96(4) . ?
C3 C2 1.501(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H4 0.99(4) . ?
C5 C6 1.509(4) . ?
C5 H3 0.93(4) . ?
C9 C8 1.389(5) . ?
C9 C10 1.392(5) . ?
C9 H9 0.9500 . ?
C8 C7 1.418(4) . ?
C8 C13 1.501(5) . ?
C7 C12 1.404(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 C11 1.386(5) . ?
C10 C14 1.510(4) . ?
C11 C12 1.396(4) . ?
C11 H11 0.9500 . ?
C12 C15 1.506(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.525(4) . ?
C16 C17 1.526(4) . ?
C16 C19 1.526(4) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.540(5) . ?
C20 C21 1.552(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.513(6) . ?
C23 C25 1.534(6) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.525(6) . ?
C26 C28 1.539(5) . ?
C26 H26 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C4 Rh1 C5 39.26(12) . . ?
C4 Rh1 C1 39.49(11) . . ?
C5 Rh1 C1 71.42(11) . . ?
C4 Rh1 P1 109.02(8) . . ?
C5 Rh1 P1 94.08(8) . . ?
C1 Rh1 P1 142.26(8) . . ?
C4 Rh1 C2 67.33(11) . . ?
C5 Rh1 C2 81.37(11) . . ?
C1 Rh1 C2 35.91(11) . . ?
P1 Rh1 C2 175.44(8) . . ?
C4 Rh1 Cl1 152.12(9) . . ?
C5 Rh1 Cl1 158.39(9) . . ?
C1 Rh1 Cl1 113.04(8) . . ?
P1 Rh1 Cl1 93.35(3) . . ?
C2 Rh1 Cl1 90.94(8) . . ?
B1 N1 C16 133.2(3) . . ?
B1 N1 H1 113.4 . . ?
C16 N1 H1 113.4 . . ?
C2 C1 C4 118.2(3) . . ?
C2 C1 B1 123.7(3) . . ?
C4 C1 B1 117.4(3) . . ?
C2 C1 Rh1 76.43(18) . . ?
C4 C1 Rh1 65.78(16) . . ?
B1 C1 Rh1 120.58(19) . . ?
N1 B1 C7 125.9(3) . . ?
N1 B1 C1 117.4(3) . . ?
C7 B1 C1 116.8(3) . . ?
C23 P1 C26 102.88(18) . . ?
C23 P1 C20 108.2(2) . . ?
C26 P1 C20 102.60(19) . . ?
C23 P1 Rh1 111.38(13) . . ?
C26 P1 Rh1 116.66(13) . . ?
C20 P1 Rh1 114.07(13) . . ?
C5 C4 C1 123.8(3) . . ?
C5 C4 Rh1 72.21(17) . . ?
C1 C4 Rh1 74.73(17) . . ?
C5 C4 H2 116(2) . . ?
C1 C4 H2 120(2) . . ?
Rh1 C4 H2 121(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 C3 126.0(3) . . ?
C1 C2 Rh1 67.66(17) . . ?
C3 C2 Rh1 125.7(2) . . ?
C1 C2 H4 131(2) . . ?
C3 C2 H4 101(2) . . ?
Rh1 C2 H4 97(2) . . ?
C4 C5 C6 128.1(3) . . ?
C4 C5 Rh1 68.54(16) . . ?
C6 C5 Rh1 114.9(2) . . ?
C4 C5 H3 115(2) . . ?
C6 C5 H3 107(2) . . ?
Rh1 C5 H3 120(2) . . ?
C8 C9 C10 122.0(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 C13 119.4(3) . . ?
C7 C8 C13 120.7(3) . . ?
C12 C7 C8 118.1(3) . . ?
C12 C7 B1 122.0(3) . . ?
C8 C7 B1 119.7(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C10 C9 117.7(3) . . ?
C11 C10 C14 120.8(3) . . ?
C9 C10 C14 121.5(3) . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 120.1(3) . . ?
C11 C12 C15 117.7(3) . . ?
C7 C12 C15 122.0(3) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C18 110.3(2) . . ?
N1 C16 C17 110.6(2) . . ?
C18 C16 C17 110.3(3) . . ?
N1 C16 C19 106.7(2) . . ?
C18 C16 C19 109.8(3) . . ?
C17 C16 C19 109.1(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 112.5(3) . . ?
C22 C20 P1 117.3(3) . . ?
C21 C20 P1 108.9(3) . . ?
C22 C20 H20 105.8 . . ?
C21 C20 H20 105.8 . . ?
P1 C20 H20 105.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 110.7(4) . . ?
C24 C23 P1 113.9(3) . . ?
C25 C23 P1 116.4(3) . . ?
C24 C23 H23 104.9 . . ?
C25 C23 H23 104.9 . . ?
P1 C23 H23 104.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 110.4(4) . . ?
C27 C26 P1 111.3(3) . . ?
C28 C26 P1 109.6(3) . . ?
C27 C26 H26 108.5 . . ?
C28 C26 H26 108.5 . . ?
P1 C26 H26 108.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
C16 N1 B1 C7 5.9(5) . . . . ?
C16 N1 B1 C1 -173.9(3) . . . . ?
C2 C1 B1 N1 52.1(4) . . . . ?
C4 C1 B1 N1 -118.4(3) . . . . ?
Rh1 C1 B1 N1 -41.7(3) . . . . ?
C2 C1 B1 C7 -127.7(3) . . . . ?
C4 C1 B1 C7 61.8(4) . . . . ?
Rh1 C1 B1 C7 138.4(2) . . . . ?
C2 C1 C4 C5 -2.1(4) . . . . ?
B1 C1 C4 C5 169.0(3) . . . . ?
Rh1 C1 C4 C5 55.7(3) . . . . ?
C2 C1 C4 Rh1 -57.7(3) . . . . ?
B1 C1 C4 Rh1 113.3(2) . . . . ?
C4 C1 C2 C3 171.2(3) . . . . ?
B1 C1 C2 C3 0.8(5) . . . . ?
Rh1 C1 C2 C3 118.7(3) . . . . ?
C4 C1 C2 Rh1 52.5(2) . . . . ?
B1 C1 C2 Rh1 -117.9(3) . . . . ?
C1 C4 C5 C6 48.6(5) . . . . ?
Rh1 C4 C5 C6 105.4(3) . . . . ?
C1 C4 C5 Rh1 -56.8(3) . . . . ?
C10 C9 C8 C7 1.1(5) . . . . ?
C10 C9 C8 C13 -178.2(3) . . . . ?
C9 C8 C7 C12 -1.7(4) . . . . ?
C13 C8 C7 C12 177.6(3) . . . . ?
C9 C8 C7 B1 -176.9(3) . . . . ?
C13 C8 C7 B1 2.4(4) . . . . ?
N1 B1 C7 C12 83.9(4) . . . . ?
C1 B1 C7 C12 -96.3(3) . . . . ?
N1 B1 C7 C8 -101.2(4) . . . . ?
C1 B1 C7 C8 78.6(3) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C8 C9 C10 C14 178.7(3) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C14 C10 C11 C12 -178.9(3) . . . . ?
C10 C11 C12 C7 -0.7(4) . . . . ?
C10 C11 C12 C15 176.4(3) . . . . ?
C8 C7 C12 C11 1.5(4) . . . . ?
B1 C7 C12 C11 176.5(3) . . . . ?
C8 C7 C12 C15 -175.4(3) . . . . ?
B1 C7 C12 C15 -0.4(4) . . . . ?
B1 N1 C16 C18 -70.5(4) . . . . ?
B1 N1 C16 C17 51.8(4) . . . . ?
B1 N1 C16 C19 170.3(3) . . . . ?
C23 P1 C20 C22 74.5(4) . . . . ?
C26 P1 C20 C22 -33.9(4) . . . . ?
Rh1 P1 C20 C22 -161.0(3) . . . . ?
C23 P1 C20 C21 -54.6(3) . . . . ?
C26 P1 C20 C21 -163.0(3) . . . . ?
Rh1 P1 C20 C21 69.9(3) . . . . ?
C26 P1 C23 C24 -174.3(3) . . . . ?
C20 P1 C23 C24 77.6(4) . . . . ?
Rh1 P1 C23 C24 -48.6(4) . . . . ?
C26 P1 C23 C25 55.1(4) . . . . ?
C20 P1 C23 C25 -53.0(4) . . . . ?
Rh1 P1 C23 C25 -179.1(3) . . . . ?
C23 P1 C26 C27 57.2(4) . . . . ?
C20 P1 C26 C27 169.5(3) . . . . ?
Rh1 P1 C26 C27 -65.1(3) . . . . ?
C23 P1 C26 C28 179.5(3) . . . . ?
C20 P1 C26 C28 -68.2(3) . . . . ?
Rh1 P1 C26 C28 57.3(3) . . . . ?

_refine_diff_density_max         1.542
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_test_a_CCDC19
_database_code_depnum_ccdc_archive 'CCDC 1997158'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H47 B Cl N P2 Rh'
_chemical_formula_sum            'C30 H47 B Cl N P2 Rh'
_chemical_formula_weight         632.79

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   22.645(8)
_cell_length_b                   18.484(6)
_cell_length_c                   17.744(3)
_cell_angle_alpha                90
_cell_angle_beta                 122.497(8)
_cell_angle_gamma                90
_cell_volume                     6264(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    9193
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.12
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             2648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    0.752
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 2.00 0.1220
-2.00 1.00 1.00 0.0920
2.00 -1.00 -1.00 0.0920
-1.00 0.00 -1.00 0.0610
1.00 0.00 1.00 0.0590
-1.00 1.00 -1.00 0.0800
-1.00 1.00 -2.00 0.0700
1.00 -1.00 1.00 0.0530
1.00 -1.00 2.00 0.0590
1.00 -1.00 -1.00 0.1070
-1.00 2.00 -2.00 0.0940
1.00 0.00 -2.00 0.1200
1.00 -2.00 -1.00 0.1190
-1.00 2.00 1.00 0.1420
-2.00 -1.00 2.00 0.1030
1.00 -2.00 -2.00 0.1100
-1.00 2.00 2.00 0.1270
2.00 0.00 1.00 0.0410
-2.00 0.00 -1.00 0.0490
-2.00 -1.00 -1.00 0.0660
-2.00 0.00 1.00 0.0950
2.00 0.00 -1.00 0.1100
-1.00 -1.00 0.00 0.0860
1.00 1.00 0.00 0.1250
-2.00 -1.00 1.00 0.0780
2.00 1.00 -1.00 0.1110

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            39919
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.392
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6403
_reflns_number_gt                5809
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The displacement parameters of atoms C1_1 > C3_2 
of the residues RESI 1 and RESI 2  were restrained to the same value with the similarity 
restraint SIMU.
The 1-2 and 1-3 distances in RESI 1 and RESI 2 residues were restrained to the same 
values with the SAME keyword.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+13.0478P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6403
_refine_ls_number_parameters     338
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0574
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.001

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 0.17425(2) 0.66008(2) 0.74352(2) 0.01192(5) Uani 1 1 d . . . . .
C1 C 0.20215(10) 0.67396(10) 0.60165(12) 0.0128(4) Uani 1 1 d . . . . .
Cl1 Cl 0.15188(3) 0.62545(3) 0.85970(3) 0.01893(10) Uani 1 1 d . . . . .
P1 P 0.26904(3) 0.72437(3) 0.85354(3) 0.01884(11) Uani 1 1 d . . . . .
N1 N 0.21415(8) 0.59842(8) 0.62340(10) 0.0136(3) Uani 1 1 d . . . . .
B1 B 0.22013(11) 0.58626(12) 0.70703(14) 0.0138(4) Uani 1 1 d . . . . .
P2 P 0.06033(3) 0.63083(3) 0.63761(3) 0.01673(11) Uani 1 1 d . . . . .
C2 C 0.18231(10) 0.71097(11) 0.64937(12) 0.0150(4) Uani 1 1 d . . . . .
H2 H 0.172092 0.761142 0.638717 0.018 Uiso 1 1 calc R U . . .
C7 C 0.16441(12) 0.56476(12) 0.46348(13) 0.0232(5) Uani 1 1 d . . . . .
H7A H 0.155321 0.523033 0.424608 0.035 Uiso 1 1 calc R U . . .
H7B H 0.187468 0.602918 0.450056 0.035 Uiso 1 1 calc R U . . .
H7C H 0.120018 0.583042 0.453152 0.035 Uiso 1 1 calc R U . . .
C6 C 0.21202(11) 0.54174(11) 0.56145(13) 0.0196(4) Uani 1 1 d . . . . .
C5 C 0.32082(10) 0.75373(11) 0.53251(12) 0.0155(4) Uani 1 1 d . . . . .
H5 H 0.369580 0.755752 0.555558 0.019 Uiso 1 1 calc R U . . .
C4 C 0.29718(10) 0.71549(11) 0.57866(12) 0.0159(4) Uani 1 1 d . . . . .
H4 H 0.330266 0.691976 0.632939 0.019 Uiso 1 1 calc R U . . .
C3 C 0.22617(10) 0.71070(10) 0.54742(12) 0.0137(4) Uani 1 1 d . . . . .
C8 C 0.18040(13) 0.47250(11) 0.57313(14) 0.0259(5) Uani 1 1 d . . . . .
H8A H 0.134687 0.483507 0.564105 0.039 Uiso 1 1 calc R U . . .
H8B H 0.211697 0.453360 0.633555 0.039 Uiso 1 1 calc R U . . .
H8C H 0.174617 0.436392 0.529208 0.039 Uiso 1 1 calc R U . . .
C9 C 0.28478(13) 0.52450(13) 0.58092(16) 0.0305(5) Uani 1 1 d . . . . .
H9A H 0.281090 0.487826 0.538707 0.046 Uiso 1 1 calc R U . . .
H9B H 0.314227 0.506061 0.642058 0.046 Uiso 1 1 calc R U . . .
H9C H 0.305806 0.568545 0.574518 0.046 Uiso 1 1 calc R U . . .
C10 C 0.26898(10) 0.52804(10) 0.78008(12) 0.0147(4) Uani 1 1 d . . . . .
C11 C 0.24530(10) 0.46982(10) 0.80905(12) 0.0147(4) Uani 1 1 d . . . . .
C12 C 0.29318(11) 0.42459(11) 0.87773(13) 0.0183(4) Uani 1 1 d . . . . .
H12 H 0.276213 0.385027 0.894980 0.022 Uiso 1 1 calc R U . . .
C13 C 0.36504(11) 0.43554(12) 0.92183(14) 0.0231(5) Uani 1 1 d . . . . .
C14 C 0.38791(11) 0.49238(12) 0.89338(14) 0.0248(5) Uani 1 1 d . . . . .
H14 H 0.436811 0.500662 0.922320 0.030 Uiso 1 1 calc R U . . .
C15 C 0.34180(11) 0.53805(11) 0.82370(13) 0.0189(4) Uani 1 1 d . . . . .
C16 C 0.16853(10) 0.45586(11) 0.76694(13) 0.0166(4) Uani 1 1 d . . . . .
H16A H 0.145478 0.454147 0.701824 0.025 Uiso 1 1 calc R U . . .
H16B H 0.147974 0.494776 0.783132 0.025 Uiso 1 1 calc R U . . .
H16C H 0.161985 0.409522 0.788358 0.025 Uiso 1 1 calc R U . . .
C17 C 0.41642(12) 0.38778(14) 0.99801(16) 0.0347(6) Uani 1 1 d . . . . .
H17A H 0.406322 0.336971 0.979637 0.052 Uiso 1 1 calc R U . . .
H17B H 0.412234 0.395803 1.049551 0.052 Uiso 1 1 calc R U . . .
H17C H 0.464112 0.399489 1.014399 0.052 Uiso 1 1 calc R U . . .
C18 C 0.37395(11) 0.59803(12) 0.79876(15) 0.0258(5) Uani 1 1 d . . . . .
H18A H 0.396320 0.577145 0.769406 0.039 Uiso 1 1 calc R U . . .
H18B H 0.409044 0.623809 0.852853 0.039 Uiso 1 1 calc R U . . .
H18C H 0.337247 0.631879 0.757892 0.039 Uiso 1 1 calc R U . . .
C19 C 0.33132(12) 0.67584(14) 0.95467(14) 0.0296(5) Uani 1 1 d . . . . .
H19A H 0.358423 0.642393 0.941861 0.044 Uiso 1 1 calc R U . . .
H19B H 0.306090 0.648508 0.976128 0.044 Uiso 1 1 calc R U . . .
H19C H 0.363078 0.710416 1.000620 0.044 Uiso 1 1 calc R U . . .
C20 C 0.32247(12) 0.78015(13) 0.82851(16) 0.0296(5) Uani 1 1 d . . . . .
H20A H 0.346387 0.749328 0.808076 0.044 Uiso 1 1 calc R U . . .
H20B H 0.357301 0.806299 0.882448 0.044 Uiso 1 1 calc R U . . .
H20C H 0.292551 0.814923 0.781518 0.044 Uiso 1 1 calc R U . . .
C21 C 0.23355(13) 0.79219(12) 0.89256(16) 0.0293(5) Uani 1 1 d . . . . .
H21A H 0.206745 0.827792 0.845154 0.044 Uiso 1 1 calc R U . . .
H21B H 0.271977 0.816565 0.945266 0.044 Uiso 1 1 calc R U . . .
H21C H 0.202755 0.768837 0.908327 0.044 Uiso 1 1 calc R U . . .
C22 C 0.01647(11) 0.55516(12) 0.65279(14) 0.0242(5) Uani 1 1 d . . . . .
H22A H -0.034264 0.563031 0.616967 0.036 Uiso 1 1 calc R U . . .
H22B H 0.032284 0.551281 0.716014 0.036 Uiso 1 1 calc R U . . .
H22C H 0.027738 0.510377 0.633559 0.036 Uiso 1 1 calc R U . . .
C23 C 0.02885(12) 0.62294(16) 0.52018(14) 0.0336(6) Uani 1 1 d . . . . .
H23A H -0.022377 0.619950 0.485221 0.050 Uiso 1 1 calc R U . . .
H23B H 0.048312 0.579175 0.510432 0.050 Uiso 1 1 calc R U . . .
H23C H 0.043576 0.665428 0.501282 0.050 Uiso 1 1 calc R U . . .
C24 C 0.01108(13) 0.70800(13) 0.63927(18) 0.0353(6) Uani 1 1 d . . . . .
H24A H 0.021619 0.750715 0.615813 0.053 Uiso 1 1 calc R U . . .
H24B H 0.024256 0.717330 0.700787 0.053 Uiso 1 1 calc R U . . .
H24C H -0.039149 0.697483 0.602094 0.053 Uiso 1 1 calc R U . . .
C1_1 C 0.000000 0.6389(2) 0.250000 0.0349(7) Uani 1 2 d S TU P A 1
H1_1 H -0.000002 0.587483 0.249999 0.042 Uiso 1 2 calc R U P A 1
C2_1 C -0.02162(12) 0.67577(14) 0.29775(15) 0.0332(5) Uani 1 1 d . U . A 1
H2_1 H -0.037162 0.650006 0.330289 0.040 Uiso 1 1 calc R U . A 1
C3_1 C -0.02089(13) 0.74981(16) 0.29873(17) 0.0398(6) Uani 1 1 d . U . A 1
H3_1 H -0.034836 0.775357 0.333125 0.048 Uiso 1 1 calc R U . A 1
C4_1 C 0.000000 0.7872(2) 0.250000 0.0462(9) Uani 1 2 d S TU P A 1
H4_1 H 0.000000 0.838641 0.250000 0.055 Uiso 1 2 calc R U P A 1
C1_2 C 0.55654(19) 0.4073(2) 0.7408(2) 0.0730(9) Uani 1 1 d . U . B 2
H1_2 H 0.596025 0.406607 0.735301 0.088 Uiso 1 1 calc R U . B 2
C2_2 C 0.49042(18) 0.4077(2) 0.6666(2) 0.0698(9) Uani 1 1 d . U . B 2
H2_2 H 0.483422 0.407892 0.608804 0.084 Uiso 1 1 calc R U . B 2
C3_2 C 0.43467(19) 0.4079(2) 0.6757(2) 0.0757(10) Uani 1 1 d . U . B 2
H3_2 H 0.388690 0.408451 0.623730 0.091 Uiso 1 1 calc R U . B 2


_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 C2 2.0093(19) . ?
Rh1 B1 2.021(2) . ?
Rh1 P2 2.2954(8) . ?
Rh1 P1 2.3083(7) . ?
Rh1 Cl1 2.4572(6) . ?
C1 C2 1.340(3) . ?
C1 N1 1.435(2) . ?
C1 C3 1.499(3) . ?
P1 C19 1.815(2) . ?
P1 C21 1.815(2) . ?
P1 C20 1.817(2) . ?
N1 B1 1.433(3) . ?
N1 C6 1.500(2) . ?
B1 C10 1.588(3) . ?
P2 C23 1.810(2) . ?
P2 C22 1.817(2) . ?
P2 C24 1.821(2) . ?
C2 H2 0.9500 . ?
C7 C6 1.533(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 C9 1.525(3) . ?
C6 C8 1.534(3) . ?
C5 C4 1.388(3) . ?
C5 C3 1.398(3) 7_566 ?
C5 H5 0.9500 . ?
C4 C3 1.394(3) . ?
C4 H4 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.407(3) . ?
C10 C11 1.416(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.500(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 C17 1.507(3) . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C18 1.517(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C1_1 C2_1 1.367(3) . ?
C1_1 C2_1 1.367(3) 2 ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.369(4) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.375(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 H4_1 0.9500 . ?
C1_2 C2_2 1.363(5) . ?
C1_2 C3_2 1.386(5) 2_656 ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.355(5) . ?
C2_2 H2_2 0.9500 . ?
C3_2 H3_2 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
C2 Rh1 B1 75.97(8) . . ?
C2 Rh1 P2 89.64(6) . . ?
B1 Rh1 P2 97.11(7) . . ?
C2 Rh1 P1 90.20(6) . . ?
B1 Rh1 P1 102.36(7) . . ?
P2 Rh1 P1 159.89(2) . . ?
C2 Rh1 Cl1 166.24(6) . . ?
B1 Rh1 Cl1 117.78(6) . . ?
P2 Rh1 Cl1 88.74(3) . . ?
P1 Rh1 Cl1 86.66(3) . . ?
C2 C1 N1 113.96(16) . . ?
C2 C1 C3 122.35(17) . . ?
N1 C1 C3 122.13(16) . . ?
C19 P1 C21 103.44(11) . . ?
C19 P1 C20 104.85(12) . . ?
C21 P1 C20 100.99(11) . . ?
C19 P1 Rh1 117.21(8) . . ?
C21 P1 Rh1 106.08(8) . . ?
C20 P1 Rh1 121.61(8) . . ?
B1 N1 C1 109.25(15) . . ?
B1 N1 C6 126.65(16) . . ?
C1 N1 C6 123.74(15) . . ?
N1 B1 C10 126.03(17) . . ?
N1 B1 Rh1 116.55(14) . . ?
C10 B1 Rh1 116.65(13) . . ?
C23 P2 C22 101.54(11) . . ?
C23 P2 C24 102.47(13) . . ?
C22 P2 C24 102.25(11) . . ?
C23 P2 Rh1 122.40(8) . . ?
C22 P2 Rh1 121.55(7) . . ?
C24 P2 Rh1 103.36(9) . . ?
C1 C2 Rh1 119.84(14) . . ?
C1 C2 H2 120.1 . . ?
Rh1 C2 H2 120.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C6 C9 111.99(17) . . ?
N1 C6 C7 111.29(16) . . ?
C9 C6 C7 109.32(17) . . ?
N1 C6 C8 108.49(16) . . ?
C9 C6 C8 108.73(18) . . ?
C7 C6 C8 106.85(18) . . ?
C4 C5 C3 120.88(18) . 7_566 ?
C4 C5 H5 119.6 . . ?
C3 C5 H5 119.6 7_566 . ?
C5 C4 C3 121.72(18) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C3 C5 117.40(17) . 7_566 ?
C4 C3 C1 120.84(17) . . ?
C5 C3 C1 121.57(17) 7_566 . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 117.41(17) . . ?
C15 C10 B1 117.15(17) . . ?
C11 C10 B1 125.29(17) . . ?
C12 C11 C10 120.34(18) . . ?
C12 C11 C16 118.78(17) . . ?
C10 C11 C16 120.88(17) . . ?
C13 C12 C11 122.05(19) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C14 C13 C12 117.40(19) . . ?
C14 C13 C17 120.9(2) . . ?
C12 C13 C17 121.7(2) . . ?
C13 C14 C15 122.4(2) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C10 120.40(19) . . ?
C14 C15 C18 116.94(19) . . ?
C10 C15 C18 122.67(18) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 H21A 109.5 . . ?
P1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P2 C22 H22A 109.5 . . ?
P2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23A 109.5 . . ?
P2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24A 109.5 . . ?
P2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2_1 C1_1 C2_1 120.1(4) . 2 ?
C2_1 C1_1 H1_1 119.9 . . ?
C2_1 C1_1 H1_1 119.9 2 . ?
C1_1 C2_1 C3_1 120.1(3) . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C2_1 C3_1 C4_1 120.1(3) . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C3_1 119.5(4) 2 . ?
C3_1 C4_1 H4_1 120.2 2 . ?
C3_1 C4_1 H4_1 120.2 . . ?
C2_2 C1_2 C3_2 119.0(4) . 2_656 ?
C2_2 C1_2 H1_2 120.5 . . ?
C3_2 C1_2 H1_2 120.5 2_656 . ?
C3_2 C2_2 C1_2 119.7(4) . . ?
C3_2 C2_2 H2_2 120.1 . . ?
C1_2 C2_2 H2_2 120.1 . . ?
C2_2 C3_2 H3_2 119.4 . . ?
C1_2 C3_2 H3_2 119.4 2_656 . ?

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
C2 C1 N1 B1 -15.6(2) . . . . ?
C3 C1 N1 B1 150.44(17) . . . . ?
C2 C1 N1 C6 157.91(18) . . . . ?
C3 C1 N1 C6 -36.0(3) . . . . ?
C1 N1 B1 C10 -146.03(19) . . . . ?
C6 N1 B1 C10 40.7(3) . . . . ?
C1 N1 B1 Rh1 23.6(2) . . . . ?
C6 N1 B1 Rh1 -149.71(16) . . . . ?
N1 C1 C2 Rh1 1.5(2) . . . . ?
C3 C1 C2 Rh1 -164.57(14) . . . . ?
B1 N1 C6 C9 -91.5(2) . . . . ?
C1 N1 C6 C9 96.1(2) . . . . ?
B1 N1 C6 C7 145.78(19) . . . . ?
C1 N1 C6 C7 -26.6(3) . . . . ?
B1 N1 C6 C8 28.5(3) . . . . ?
C1 N1 C6 C8 -143.90(18) . . . . ?
C3 C5 C4 C3 0.2(3) 7_566 . . . ?
C5 C4 C3 C5 -0.2(3) . . . 7_566 ?
C5 C4 C3 C1 -175.32(18) . . . . ?
C2 C1 C3 C4 101.8(2) . . . . ?
N1 C1 C3 C4 -63.1(3) . . . . ?
C2 C1 C3 C5 -73.0(3) . . . 7_566 ?
N1 C1 C3 C5 122.1(2) . . . 7_566 ?
N1 B1 C10 C15 66.4(3) . . . . ?
Rh1 B1 C10 C15 -103.27(18) . . . . ?
N1 B1 C10 C11 -118.1(2) . . . . ?
Rh1 B1 C10 C11 72.2(2) . . . . ?
C15 C10 C11 C12 -0.5(3) . . . . ?
B1 C10 C11 C12 -175.96(18) . . . . ?
C15 C10 C11 C16 179.25(17) . . . . ?
B1 C10 C11 C16 3.8(3) . . . . ?
C10 C11 C12 C13 1.8(3) . . . . ?
C16 C11 C12 C13 -177.93(19) . . . . ?
C11 C12 C13 C14 -1.7(3) . . . . ?
C11 C12 C13 C17 178.0(2) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C17 C13 C14 C15 -179.4(2) . . . . ?
C13 C14 C15 C10 0.9(3) . . . . ?
C13 C14 C15 C18 -179.6(2) . . . . ?
C11 C10 C15 C14 -0.8(3) . . . . ?
B1 C10 C15 C14 175.04(19) . . . . ?
C11 C10 C15 C18 179.63(18) . . . . ?
B1 C10 C15 C18 -4.5(3) . . . . ?
C2_1 C1_1 C2_1 C3_1 -0.77(17) 2 . . . ?
C1_1 C2_1 C3_1 C4_1 1.5(3) . . . . ?
C2_1 C3_1 C4_1 C3_1 -0.77(17) . . . 2 ?
C3_2 C1_2 C2_2 C3_2 -0.7(5) 2_656 . . . ?
C1_2 C2_2 C3_2 C1_2 -0.3(6) . . . 2_656 ?

_refine_diff_density_max         0.564
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_test_a_CCDC20
_database_code_depnum_ccdc_archive 'CCDC 1997341'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H28 B N'
_chemical_formula_sum            'C21 H28 B N'
_chemical_formula_weight         305.25

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   12.670(8)
_cell_length_b                   11.135(6)
_cell_length_c                   13.004(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1834.6(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4904
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      24.43


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 2.00 0.00 0.0520
-1.00 -2.00 2.00 0.0560
1.00 2.00 -2.00 0.0990
0.00 -1.00 -2.00 0.0960
0.00 1.00 2.00 0.0590
0.00 -1.00 0.00 0.0860
1.00 -1.00 1.00 0.0500
-1.00 1.00 -1.00 0.0470
-1.00 0.00 -1.00 0.0280
1.00 0.00 1.00 0.0530
1.00 0.00 2.00 0.0480

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            18714
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.829
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.934
_reflns_number_total             3484
_reflns_number_gt                3085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_max     0.850
_reflns_Friedel_fraction_full    0.861

_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+0.3334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1205 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3484
_refine_ls_number_parameters     216
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.6203(2) 0.3650(2) 0.5431(2) 0.0147(5) Uani 1 1 d . . . . .
N2 N 0.70165(14) 0.27310(16) 0.52776(15) 0.0134(4) Uani 1 1 d . . . . .
C3 C 0.67791(18) 0.1731(2) 0.46665(18) 0.0149(5) Uani 1 1 d . . . . .
C4 C 0.57423(19) 0.1466(2) 0.44099(18) 0.0153(5) Uani 1 1 d . . . . .
C5 C 0.48937(18) 0.2217(2) 0.47069(18) 0.0178(5) Uani 1 1 d . . . . .
H5 H 0.418738 0.196888 0.458384 0.021 Uiso 1 1 calc R U . . .
C7 C 0.63846(17) 0.5011(2) 0.57669(19) 0.0137(5) Uani 1 1 d . . . . .
C6 C 0.50845(18) 0.3285(2) 0.51650(19) 0.0170(5) Uani 1 1 d . . . . .
H6 H 0.451454 0.380844 0.532067 0.020 Uiso 1 1 calc R U . . .
C9 C 0.68750(18) 0.7062(2) 0.5327(2) 0.0186(5) Uani 1 1 d . . . . .
H9 H 0.716323 0.761143 0.484346 0.022 Uiso 1 1 calc R U . . .
C8 C 0.67944(17) 0.5845(2) 0.50586(18) 0.0159(5) Uani 1 1 d . . . . .
C10 C 0.65484(18) 0.7485(2) 0.6271(2) 0.0187(5) Uani 1 1 d . . . . .
C11 C 0.61033(18) 0.6668(2) 0.69530(19) 0.0174(5) Uani 1 1 d . . . . .
H11 H 0.586011 0.694546 0.760195 0.021 Uiso 1 1 calc R U . . .
C12 C 0.60042(17) 0.5459(2) 0.67132(19) 0.0148(5) Uani 1 1 d . . . . .
C13 C 0.71188(19) 0.5482(2) 0.39845(19) 0.0215(5) Uani 1 1 d . . . . .
H13A H 0.670913 0.594282 0.348148 0.032 Uiso 1 1 calc R U . . .
H13B H 0.698549 0.462285 0.388715 0.032 Uiso 1 1 calc R U . . .
H13C H 0.787235 0.564623 0.388832 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6648(2) 0.8802(2) 0.6548(2) 0.0304(7) Uani 1 1 d . . . . .
H14A H 0.739109 0.899653 0.667499 0.046 Uiso 1 1 calc R U . . .
H14B H 0.623475 0.896740 0.716951 0.046 Uiso 1 1 calc R U . . .
H14C H 0.638230 0.929509 0.597997 0.046 Uiso 1 1 calc R U . . .
C15 C 0.54738(19) 0.4633(2) 0.7478(2) 0.0187(5) Uani 1 1 d . . . . .
H15A H 0.483058 0.429970 0.717174 0.028 Uiso 1 1 calc R U . . .
H15B H 0.529106 0.508695 0.809843 0.028 Uiso 1 1 calc R U . . .
H15C H 0.595584 0.397826 0.765826 0.028 Uiso 1 1 calc R U . . .
C16 C 0.81106(18) 0.2800(2) 0.57823(19) 0.0160(5) Uani 1 1 d . . . . .
C17 C 0.8917(2) 0.3349(3) 0.5046(2) 0.0274(6) Uani 1 1 d . . . . .
H17A H 0.891340 0.290151 0.439728 0.041 Uiso 1 1 calc R U . . .
H17B H 0.962123 0.330771 0.535532 0.041 Uiso 1 1 calc R U . . .
H17C H 0.873264 0.418958 0.491403 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8065(2) 0.3572(3) 0.6752(2) 0.0316(7) Uani 1 1 d . . . . .
H18A H 0.790150 0.440351 0.656365 0.047 Uiso 1 1 calc R U . . .
H18B H 0.874860 0.354386 0.710352 0.047 Uiso 1 1 calc R U . . .
H18C H 0.751473 0.326369 0.721167 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8467(2) 0.1559(2) 0.6180(2) 0.0283(6) Uani 1 1 d . . . . .
H19A H 0.875926 0.109054 0.560855 0.042 Uiso 1 1 calc R U . . .
H19B H 0.786053 0.113341 0.647244 0.042 Uiso 1 1 calc R U . . .
H19C H 0.900853 0.166457 0.671029 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7623(2) 0.0953(2) 0.4179(2) 0.0215(5) Uani 1 1 d . . . . .
H20A H 0.745234 0.082219 0.345227 0.032 Uiso 1 1 calc R U . . .
H20B H 0.765313 0.017804 0.453482 0.032 Uiso 1 1 calc R U . . .
H20C H 0.830810 0.135557 0.423373 0.032 Uiso 1 1 calc R U . . .
C21 C 0.55297(19) 0.0424(2) 0.3784(2) 0.0197(5) Uani 1 1 d . . . . .
C22 C 0.5363(2) -0.0413(2) 0.3236(2) 0.0240(6) Uani 1 1 d . . . . .
C23 C 0.5174(3) -0.1426(3) 0.2537(3) 0.0426(8) Uani 1 1 d . . . . .
H23A H 0.548481 -0.125002 0.186367 0.064 Uiso 1 1 calc R U . . .
H23B H 0.441259 -0.155204 0.246053 0.064 Uiso 1 1 calc R U . . .
H23C H 0.549863 -0.215330 0.282078 0.064 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N2 1.466(3) . ?
B1 C6 1.515(4) . ?
B1 C7 1.594(4) . ?
N2 C3 1.401(3) . ?
N2 C16 1.536(3) . ?
C3 C4 1.387(3) . ?
C3 C20 1.515(3) . ?
C4 C5 1.416(3) . ?
C4 C21 1.443(3) . ?
C5 C6 1.352(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.407(3) . ?
C7 C12 1.413(3) . ?
C6 H6 0.9500 . ?
C9 C10 1.378(4) . ?
C9 C8 1.404(3) . ?
C9 H9 0.9500 . ?
C8 C13 1.511(4) . ?
C10 C11 1.391(4) . ?
C10 C14 1.516(3) . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C15 1.512(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.527(4) . ?
C16 C18 1.528(4) . ?
C16 C19 1.543(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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.192(4) . ?
C22 C23 1.469(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 B1 C6 116.1(2) . . ?
N2 B1 C7 126.9(2) . . ?
C6 B1 C7 116.9(2) . . ?
C3 N2 B1 118.78(19) . . ?
C3 N2 C16 118.41(18) . . ?
B1 N2 C16 122.79(19) . . ?
C4 C3 N2 120.6(2) . . ?
C4 C3 C20 116.5(2) . . ?
N2 C3 C20 122.7(2) . . ?
C3 C4 C5 121.9(2) . . ?
C3 C4 C21 118.9(2) . . ?
C5 C4 C21 119.1(2) . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C8 C7 C12 117.6(2) . . ?
C8 C7 B1 120.1(2) . . ?
C12 C7 B1 121.7(2) . . ?
C5 C6 B1 120.3(2) . . ?
C5 C6 H6 119.9 . . ?
B1 C6 H6 119.9 . . ?
C10 C9 C8 122.0(2) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 C13 117.9(2) . . ?
C7 C8 C13 122.0(2) . . ?
C9 C10 C11 117.8(2) . . ?
C9 C10 C14 121.2(2) . . ?
C11 C10 C14 121.0(2) . . ?
C12 C11 C10 121.9(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C7 120.5(2) . . ?
C11 C12 C15 118.8(2) . . ?
C7 C12 C15 120.7(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 108.5(2) . . ?
C17 C16 N2 110.8(2) . . ?
C18 C16 N2 110.27(19) . . ?
C17 C16 C19 111.9(2) . . ?
C18 C16 C19 103.8(2) . . ?
N2 C16 C19 111.29(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C20 H20A 109.5 . . ?
C3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C4 177.5(3) . . ?
C21 C22 C23 178.4(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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
C6 B1 N2 C3 16.4(3) . . . . ?
C7 B1 N2 C3 -158.7(2) . . . . ?
C6 B1 N2 C16 -161.9(2) . . . . ?
C7 B1 N2 C16 23.0(4) . . . . ?
B1 N2 C3 C4 -14.8(3) . . . . ?
C16 N2 C3 C4 163.6(2) . . . . ?
B1 N2 C3 C20 159.8(2) . . . . ?
C16 N2 C3 C20 -21.9(3) . . . . ?
N2 C3 C4 C5 3.1(4) . . . . ?
C20 C3 C4 C5 -171.8(2) . . . . ?
N2 C3 C4 C21 -179.6(2) . . . . ?
C20 C3 C4 C21 5.5(3) . . . . ?
C3 C4 C5 C6 6.7(4) . . . . ?
C21 C4 C5 C6 -170.5(2) . . . . ?
N2 B1 C7 C8 74.2(3) . . . . ?
C6 B1 C7 C8 -100.9(3) . . . . ?
N2 B1 C7 C12 -115.2(3) . . . . ?
C6 B1 C7 C12 69.7(3) . . . . ?
C4 C5 C6 B1 -4.2(3) . . . . ?
N2 B1 C6 C5 -7.1(3) . . . . ?
C7 B1 C6 C5 168.5(2) . . . . ?
C10 C9 C8 C7 -0.9(3) . . . . ?
C10 C9 C8 C13 176.7(2) . . . . ?
C12 C7 C8 C9 3.9(3) . . . . ?
B1 C7 C8 C9 174.9(2) . . . . ?
C12 C7 C8 C13 -173.7(2) . . . . ?
B1 C7 C8 C13 -2.6(3) . . . . ?
C8 C9 C10 C11 -1.7(3) . . . . ?
C8 C9 C10 C14 179.6(2) . . . . ?
C9 C10 C11 C12 1.3(3) . . . . ?
C14 C10 C11 C12 179.9(2) . . . . ?
C10 C11 C12 C7 1.8(3) . . . . ?
C10 C11 C12 C15 -177.7(2) . . . . ?
C8 C7 C12 C11 -4.3(3) . . . . ?
B1 C7 C12 C11 -175.2(2) . . . . ?
C8 C7 C12 C15 175.1(2) . . . . ?
B1 C7 C12 C15 4.3(3) . . . . ?
C3 N2 C16 C17 85.6(3) . . . . ?
B1 N2 C16 C17 -96.1(3) . . . . ?
C3 N2 C16 C18 -154.2(2) . . . . ?
B1 N2 C16 C18 24.1(3) . . . . ?
C3 N2 C16 C19 -39.6(3) . . . . ?
B1 N2 C16 C19 138.7(2) . . . . ?

_refine_diff_density_max         0.181
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_test_a_CCDC21
_database_code_depnum_ccdc_archive 'CCDC 1997160'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H52 B N3 P Rh'
_chemical_formula_sum            'C30 H52 B N3 P Rh'
_chemical_formula_weight         599.43

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'

_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                   12.009(6)
_cell_length_b                   18.218(8)
_cell_length_c                   14.765(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.74(2)
_cell_angle_gamma                90
_cell_volume                     3077(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2513
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      23.31
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    0.630
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4949
_exptl_absorpt_correction_T_max  0.7456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 -1.00 0.0380
-1.00 -1.00 1.00 0.1380
0.00 1.00 1.00 0.1330
0.00 -1.00 -1.00 0.1140
-1.00 0.00 1.00 0.0870
1.00 0.00 -1.00 0.0240
-1.00 1.00 1.00 0.1030
1.00 -1.00 -1.00 0.0360
0.00 1.00 0.00 0.0930
0.00 -1.00 0.00 0.1430
-1.00 1.00 0.00 0.1070
1.00 -1.00 0.00 0.0630
-1.00 0.00 0.00 0.1480
1.00 0.00 0.00 0.0510
-1.00 -1.00 0.00 0.1690
1.00 1.00 0.00 0.0760
-1.00 1.00 -1.00 0.1370
1.00 -1.00 1.00 0.0950
1.00 0.00 1.00 0.0920
0.00 1.00 -1.00 0.1070
0.00 -1.00 1.00 0.1290
1.00 1.00 1.00 0.0930
-1.00 -1.00 -1.00 0.1640
0.00 0.00 1.00 0.1050
0.00 0.00 -1.00 0.1350

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            25647
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.829
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6284
_reflns_number_gt                4695
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6284
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.25149(2) 0.71363(2) 0.34847(2) 0.01157(9) Uani 1 1 d . . . . .
C1 C 0.3477(3) 0.61028(17) 0.3773(2) 0.0149(8) Uani 1 1 d . . . . .
H1 H 0.312701 0.565567 0.349608 0.018 Uiso 1 1 calc R U . . .
B1 B 0.4339(3) 0.6524(2) 0.3339(3) 0.0151(9) Uani 1 1 d . . . . .
N1 N 0.4271(2) 0.72734(14) 0.3517(2) 0.0138(6) Uani 1 1 d . . . . .
P1 P 0.06701(8) 0.67583(5) 0.33808(6) 0.0139(2) Uani 1 1 d . . . . .
C3 C 0.3355(3) 0.63780(18) 0.5467(2) 0.0188(8) Uani 1 1 d . . . . .
H3A H 0.383431 0.601677 0.586360 0.023 Uiso 1 1 calc R U . . .
H3B H 0.296366 0.673258 0.573157 0.023 Uiso 1 1 calc R U . . .
N3 N 0.1962(2) 0.88006(14) 0.3431(2) 0.0165(7) Uani 1 1 d . . . . .
C2 C 0.3233(3) 0.63873(17) 0.4559(2) 0.0134(8) Uani 1 1 d . . . . .
N2 N 0.1540(2) 0.83548(14) 0.2031(2) 0.0151(7) Uani 1 1 d . . . . .
C5 C 0.6282(3) 0.7617(2) 0.3593(3) 0.0290(10) Uani 1 1 d . . . . .
H5A H 0.632637 0.722813 0.314692 0.043 Uiso 1 1 calc R U . . .
H5B H 0.656147 0.742823 0.424473 0.043 Uiso 1 1 calc R U . . .
H5C H 0.676987 0.803220 0.352609 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5003(3) 0.78735(18) 0.3374(3) 0.0168(8) Uani 1 1 d . . . . .
C6 C 0.4606(3) 0.8172(2) 0.2362(3) 0.0317(10) Uani 1 1 d . . . . .
H6A H 0.461950 0.777722 0.191503 0.048 Uiso 1 1 calc R U . . .
H6B H 0.513375 0.856678 0.230144 0.048 Uiso 1 1 calc R U . . .
H6C H 0.380915 0.836535 0.221825 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4995(3) 0.85013(19) 0.4061(3) 0.0265(9) Uani 1 1 d . . . . .
H7A H 0.558406 0.886692 0.403583 0.040 Uiso 1 1 calc R U . . .
H7B H 0.517610 0.830778 0.470860 0.040 Uiso 1 1 calc R U . . .
H7C H 0.422105 0.873151 0.387682 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5066(3) 0.60691(17) 0.2780(2) 0.0142(8) Uani 1 1 d . . . . .
C9 C 0.6025(3) 0.56421(17) 0.3308(2) 0.0138(8) Uani 1 1 d . . . . .
C10 C 0.6667(3) 0.52266(18) 0.2849(2) 0.0174(8) Uani 1 1 d . . . . .
H10 H 0.731519 0.494757 0.321750 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6379(3) 0.52127(18) 0.1869(3) 0.0183(8) Uani 1 1 d . . . . .
C12 C 0.5417(3) 0.56096(18) 0.1346(3) 0.0175(8) Uani 1 1 d . . . . .
H12 H 0.519743 0.559667 0.067155 0.021 Uiso 1 1 calc R U . . .
C13 C 0.4757(3) 0.60309(17) 0.1792(2) 0.0158(8) Uani 1 1 d . . . . .
C14 C 0.3647(3) 0.63976(18) 0.1167(2) 0.0208(8) Uani 1 1 d . . . . .
H14A H 0.383302 0.669599 0.068058 0.031 Uiso 1 1 calc R U . . .
H14B H 0.331888 0.671212 0.156096 0.031 Uiso 1 1 calc R U . . .
H14C H 0.307481 0.602033 0.085979 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6363(3) 0.56309(18) 0.4379(2) 0.0194(8) Uani 1 1 d . . . . .
H15A H 0.572721 0.541420 0.457763 0.029 Uiso 1 1 calc R U . . .
H15B H 0.650709 0.613363 0.462318 0.029 Uiso 1 1 calc R U . . .
H15C H 0.707403 0.533749 0.463350 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7104(3) 0.47726(19) 0.1389(3) 0.0259(9) Uani 1 1 d . . . . .
H16A H 0.661764 0.462647 0.075306 0.039 Uiso 1 1 calc R U . . .
H16B H 0.740695 0.433324 0.176726 0.039 Uiso 1 1 calc R U . . .
H16C H 0.775915 0.507237 0.133625 0.039 Uiso 1 1 calc R U . . .
C17 C 0.0305(3) 0.58141(17) 0.2904(2) 0.0180(8) Uani 1 1 d . . . . .
H17 H -0.056311 0.576075 0.273467 0.022 Uiso 1 1 calc R U . . .
C18 C 0.0846(3) 0.52026(18) 0.3616(3) 0.0262(9) Uani 1 1 d . . . . .
H18A H 0.077965 0.473355 0.327838 0.039 Uiso 1 1 calc R U . . .
H18B H 0.043098 0.517094 0.409226 0.039 Uiso 1 1 calc R U . . .
H18C H 0.167218 0.531262 0.393121 0.039 Uiso 1 1 calc R U . . .
C19 C 0.0622(3) 0.57322(19) 0.1981(3) 0.0264(9) Uani 1 1 d . . . . .
H19A H 0.039407 0.524278 0.171332 0.040 Uiso 1 1 calc R U . . .
H19B H 0.146719 0.579572 0.211445 0.040 Uiso 1 1 calc R U . . .
H19C H 0.020815 0.610572 0.152446 0.040 Uiso 1 1 calc R U . . .
C20 C 0.0368(3) 0.66819(18) 0.4536(2) 0.0177(8) Uani 1 1 d . . . . .
H20 H 0.090639 0.628871 0.489223 0.021 Uiso 1 1 calc R U . . .
C21 C 0.0717(3) 0.7375(2) 0.5151(2) 0.0231(9) Uani 1 1 d . . . . .
H21A H 0.147968 0.754859 0.512662 0.035 Uiso 1 1 calc R U . . .
H21B H 0.076450 0.725936 0.580984 0.035 Uiso 1 1 calc R U . . .
H21C H 0.012925 0.775818 0.490819 0.035 Uiso 1 1 calc R U . . .
C22 C -0.0860(3) 0.6433(2) 0.4517(2) 0.0235(9) Uani 1 1 d . . . . .
H22A H -0.142075 0.682844 0.425935 0.035 Uiso 1 1 calc R U . . .
H22B H -0.086094 0.631641 0.516465 0.035 Uiso 1 1 calc R U . . .
H22C H -0.108205 0.599643 0.411508 0.035 Uiso 1 1 calc R U . . .
C23 C -0.0557(3) 0.72982(18) 0.2558(2) 0.0158(8) Uani 1 1 d . . . . .
H23 H -0.027736 0.744565 0.201190 0.019 Uiso 1 1 calc R U . . .
C24 C -0.0788(3) 0.80191(18) 0.3013(3) 0.0196(8) Uani 1 1 d . . . . .
H24A H -0.128549 0.833878 0.252006 0.029 Uiso 1 1 calc R U . . .
H24B H -0.004375 0.826648 0.331931 0.029 Uiso 1 1 calc R U . . .
H24C H -0.118265 0.791139 0.348912 0.029 Uiso 1 1 calc R U . . .
C25 C -0.1716(3) 0.6895(2) 0.2119(2) 0.0242(9) Uani 1 1 d . . . . .
H25A H -0.230767 0.724378 0.175918 0.036 Uiso 1 1 calc R U . . .
H25B H -0.197580 0.667389 0.262518 0.036 Uiso 1 1 calc R U . . .
H25C H -0.160667 0.650922 0.169116 0.036 Uiso 1 1 calc R U . . .
C26 C 0.1959(3) 0.81578(18) 0.2956(2) 0.0140(8) Uani 1 1 d . . . . .
C27 C 0.1413(3) 0.78585(17) 0.1230(2) 0.0178(8) Uani 1 1 d . . . . .
H27A H 0.065247 0.793935 0.075299 0.027 Uiso 1 1 calc R U . . .
H27B H 0.146476 0.734937 0.145328 0.027 Uiso 1 1 calc R U . . .
H27C H 0.203786 0.795353 0.094573 0.027 Uiso 1 1 calc R U . . .
C28 C 0.1296(3) 0.90973(18) 0.1931(3) 0.0224(9) Uani 1 1 d . . . . .
H28 H 0.100118 0.935880 0.135009 0.027 Uiso 1 1 calc R U . . .
C29 C 0.1555(3) 0.93750(19) 0.2803(3) 0.0212(9) Uani 1 1 d . . . . .
H29 H 0.147469 0.987279 0.296482 0.025 Uiso 1 1 calc R U . . .
C30 C 0.2315(3) 0.88727(19) 0.4458(2) 0.0244(9) Uani 1 1 d . . . . .
H30A H 0.278717 0.931775 0.464756 0.037 Uiso 1 1 calc R U . . .
H30B H 0.277813 0.844338 0.474949 0.037 Uiso 1 1 calc R U . . .
H30C H 0.161887 0.890563 0.466958 0.037 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C26 2.050(3) . ?
Rh1 C2 2.071(3) . ?
Rh1 N1 2.110(3) . ?
Rh1 C1 2.182(3) . ?
Rh1 P1 2.2801(14) . ?
Rh1 B1 2.525(4) . ?
C1 C2 1.382(5) . ?
C1 B1 1.574(5) . ?
C1 H1 0.9500 . ?
B1 N1 1.397(4) . ?
B1 C8 1.603(5) . ?
N1 C4 1.458(4) . ?
P1 C20 1.854(4) . ?
P1 C17 1.860(3) . ?
P1 C23 1.877(3) . ?
C3 C2 1.304(5) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
N3 C26 1.364(4) . ?
N3 C29 1.385(4) . ?
N3 C30 1.451(4) . ?
N2 C26 1.352(4) . ?
N2 C28 1.382(4) . ?
N2 C27 1.460(4) . ?
C5 C4 1.542(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 C6 1.525(5) . ?
C4 C7 1.530(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.394(5) . ?
C8 C9 1.411(4) . ?
C9 C10 1.395(5) . ?
C9 C15 1.509(5) . ?
C10 C11 1.381(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(4) . ?
C11 C16 1.510(5) . ?
C12 C13 1.402(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.525(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.529(5) . ?
C17 C18 1.533(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.535(4) . ?
C20 C21 1.537(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.533(4) . ?
C23 C24 1.538(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.329(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C26 Rh1 C2 154.36(13) . . ?
C26 Rh1 N1 96.23(11) . . ?
C2 Rh1 N1 83.14(12) . . ?
C26 Rh1 C1 161.68(13) . . ?
C2 Rh1 C1 37.80(12) . . ?
N1 Rh1 C1 68.37(11) . . ?
C26 Rh1 P1 92.96(9) . . ?
C2 Rh1 P1 91.25(9) . . ?
N1 Rh1 P1 168.92(7) . . ?
C1 Rh1 P1 101.45(9) . . ?
C26 Rh1 B1 123.97(13) . . ?
C2 Rh1 B1 66.70(13) . . ?
N1 Rh1 B1 33.58(11) . . ?
C1 Rh1 B1 38.19(12) . . ?
P1 Rh1 B1 135.35(10) . . ?
C2 C1 B1 119.5(3) . . ?
C2 C1 Rh1 66.72(18) . . ?
B1 C1 Rh1 82.8(2) . . ?
C2 C1 H1 120.2 . . ?
B1 C1 H1 120.2 . . ?
Rh1 C1 H1 121.1 . . ?
N1 B1 C1 108.5(3) . . ?
N1 B1 C8 132.4(3) . . ?
C1 B1 C8 119.1(3) . . ?
N1 B1 Rh1 56.67(18) . . ?
C1 B1 Rh1 59.03(17) . . ?
C8 B1 Rh1 153.5(2) . . ?
B1 N1 C4 129.3(3) . . ?
B1 N1 Rh1 89.7(2) . . ?
C4 N1 Rh1 136.7(2) . . ?
C20 P1 C17 100.92(16) . . ?
C20 P1 C23 107.45(17) . . ?
C17 P1 C23 101.04(15) . . ?
C20 P1 Rh1 114.78(11) . . ?
C17 P1 Rh1 114.64(12) . . ?
C23 P1 Rh1 116.12(12) . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 H3B 120.0 . . ?
H3A C3 H3B 120.0 . . ?
C26 N3 C29 111.1(3) . . ?
C26 N3 C30 124.7(3) . . ?
C29 N3 C30 124.2(3) . . ?
C3 C2 C1 150.8(3) . . ?
C3 C2 Rh1 133.3(3) . . ?
C1 C2 Rh1 75.5(2) . . ?
C26 N2 C28 111.7(3) . . ?
C26 N2 C27 124.7(3) . . ?
C28 N2 C27 123.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C4 C6 112.8(3) . . ?
N1 C4 C7 109.8(3) . . ?
C6 C4 C7 108.6(3) . . ?
N1 C4 C5 110.4(3) . . ?
C6 C4 C5 107.9(3) . . ?
C7 C4 C5 107.1(3) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 117.5(3) . . ?
C13 C8 B1 123.5(3) . . ?
C9 C8 B1 118.8(3) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 C15 119.3(3) . . ?
C8 C9 C15 120.0(3) . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 118.4(3) . . ?
C10 C11 C16 120.3(3) . . ?
C12 C11 C16 121.3(3) . . ?
C11 C12 C13 121.3(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 120.7(3) . . ?
C8 C13 C14 121.0(3) . . ?
C12 C13 C14 118.1(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 111.8(3) . . ?
C19 C17 P1 109.5(2) . . ?
C18 C17 P1 114.2(2) . . ?
C19 C17 H17 107.0 . . ?
C18 C17 H17 107.0 . . ?
P1 C17 H17 107.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 109.9(3) . . ?
C22 C20 P1 117.5(2) . . ?
C21 C20 P1 112.8(2) . . ?
C22 C20 H20 105.2 . . ?
C21 C20 H20 105.2 . . ?
P1 C20 H20 105.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 109.4(3) . . ?
C25 C23 P1 117.1(2) . . ?
C24 C23 P1 112.0(2) . . ?
C25 C23 H23 105.8 . . ?
C24 C23 H23 105.8 . . ?
P1 C23 H23 105.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 N3 103.5(3) . . ?
N2 C26 Rh1 127.1(2) . . ?
N3 C26 Rh1 129.3(3) . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N2 106.8(3) . . ?
C29 C28 H28 126.6 . . ?
N2 C28 H28 126.6 . . ?
C28 C29 N3 106.9(3) . . ?
C28 C29 H29 126.5 . . ?
N3 C29 H29 126.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C2 C1 B1 N1 -29.2(4) . . . . ?
Rh1 C1 B1 N1 28.8(3) . . . . ?
C2 C1 B1 C8 152.6(3) . . . . ?
Rh1 C1 B1 C8 -149.4(3) . . . . ?
C2 C1 B1 Rh1 -58.0(3) . . . . ?
C1 B1 N1 C4 170.8(3) . . . . ?
C8 B1 N1 C4 -11.3(6) . . . . ?
Rh1 B1 N1 C4 -159.6(4) . . . . ?
C1 B1 N1 Rh1 -29.6(3) . . . . ?
C8 B1 N1 Rh1 148.2(4) . . . . ?
B1 C1 C2 C3 -105.5(7) . . . . ?
Rh1 C1 C2 C3 -171.8(7) . . . . ?
B1 C1 C2 Rh1 66.4(3) . . . . ?
B1 N1 C4 C6 85.0(4) . . . . ?
Rh1 N1 C4 C6 -64.3(4) . . . . ?
B1 N1 C4 C7 -153.7(3) . . . . ?
Rh1 N1 C4 C7 57.0(4) . . . . ?
B1 N1 C4 C5 -35.8(5) . . . . ?
Rh1 N1 C4 C5 174.9(2) . . . . ?
N1 B1 C8 C13 -76.9(5) . . . . ?
C1 B1 C8 C13 100.7(4) . . . . ?
Rh1 B1 C8 C13 22.6(7) . . . . ?
N1 B1 C8 C9 107.5(4) . . . . ?
C1 B1 C8 C9 -74.8(4) . . . . ?
Rh1 B1 C8 C9 -153.0(5) . . . . ?
C13 C8 C9 C10 3.0(5) . . . . ?
B1 C8 C9 C10 178.8(3) . . . . ?
C13 C8 C9 C15 -176.9(3) . . . . ?
B1 C8 C9 C15 -1.1(4) . . . . ?
C8 C9 C10 C11 -0.8(5) . . . . ?
C15 C9 C10 C11 179.1(3) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C9 C10 C11 C16 178.6(3) . . . . ?
C10 C11 C12 C13 1.4(5) . . . . ?
C16 C11 C12 C13 -178.6(3) . . . . ?
C9 C8 C13 C12 -3.0(5) . . . . ?
B1 C8 C13 C12 -178.6(3) . . . . ?
C9 C8 C13 C14 172.4(3) . . . . ?
B1 C8 C13 C14 -3.2(5) . . . . ?
C11 C12 C13 C8 0.9(5) . . . . ?
C11 C12 C13 C14 -174.6(3) . . . . ?
C20 P1 C17 C19 -174.0(2) . . . . ?
C23 P1 C17 C19 75.6(3) . . . . ?
Rh1 P1 C17 C19 -50.0(3) . . . . ?
C20 P1 C17 C18 -47.7(3) . . . . ?
C23 P1 C17 C18 -158.1(3) . . . . ?
Rh1 P1 C17 C18 76.2(3) . . . . ?
C17 P1 C20 C22 -56.4(3) . . . . ?
C23 P1 C20 C22 48.9(3) . . . . ?
Rh1 P1 C20 C22 179.7(2) . . . . ?
C17 P1 C20 C21 174.1(2) . . . . ?
C23 P1 C20 C21 -80.5(3) . . . . ?
Rh1 P1 C20 C21 50.3(3) . . . . ?
C20 P1 C23 C25 -77.1(3) . . . . ?
C17 P1 C23 C25 28.2(3) . . . . ?
Rh1 P1 C23 C25 152.9(2) . . . . ?
C20 P1 C23 C24 50.5(3) . . . . ?
C17 P1 C23 C24 155.8(2) . . . . ?
Rh1 P1 C23 C24 -79.5(3) . . . . ?
C28 N2 C26 N3 0.4(4) . . . . ?
C27 N2 C26 N3 177.4(3) . . . . ?
C28 N2 C26 Rh1 -177.2(2) . . . . ?
C27 N2 C26 Rh1 -0.2(5) . . . . ?
C29 N3 C26 N2 -0.1(4) . . . . ?
C30 N3 C26 N2 178.3(3) . . . . ?
C29 N3 C26 Rh1 177.4(2) . . . . ?
C30 N3 C26 Rh1 -4.1(5) . . . . ?
C26 N2 C28 C29 -0.5(4) . . . . ?
C27 N2 C28 C29 -177.6(3) . . . . ?
N2 C28 C29 N3 0.4(4) . . . . ?
C26 N3 C29 C28 -0.2(4) . . . . ?
C30 N3 C29 C28 -178.7(3) . . . . ?

_refine_diff_density_max         0.588
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_test_a_CCDC22
_database_code_depnum_ccdc_archive 'CCDC 1997149'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H56 B Cl N P Rh'
_chemical_formula_sum            'C39 H56 B Cl N P Rh'
_chemical_formula_weight         718.98

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.735(7)
_cell_length_b                   25.249(11)
_cell_length_c                   8.208(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.644(12)
_cell_angle_gamma                90
_cell_volume                     3788(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.14
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    0.590
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6054
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 -1.00 0.0250
-1.00 -1.00 1.00 0.0540
3.00 -1.00 -1.00 0.0200
-3.00 1.00 1.00 0.0170
2.00 1.00 0.00 0.0300
-1.00 -2.00 -1.00 0.0200
1.00 -2.00 0.00 0.0520

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            35085
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.114
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7762
_reflns_number_gt                6264
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+0.8474P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7762
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.004
_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 0.23736(2) 0.51489(2) 0.72436(2) 0.01140(5) Uani 1 1 d . . . . .
P2 P 0.30435(3) 0.46312(2) 0.58225(6) 0.01435(12) Uani 1 1 d . . . . .
B4 B 0.22422(13) 0.60286(9) 0.6815(3) 0.0151(5) Uani 1 1 d . . . . .
Cl3 Cl 0.26386(3) 0.46607(2) 0.97307(6) 0.02232(12) Uani 1 1 d . . . . .
N5 N 0.16710(9) 0.57642(6) 0.76393(19) 0.0131(4) Uani 1 1 d . . . . .
C6 C 0.19423(11) 0.56918(7) 0.5265(2) 0.0140(4) Uani 1 1 d . . . . .
H6 H 0.197574 0.571691 0.406784 0.017 Uiso 1 1 calc R U . . .
C7 C 0.14049(11) 0.54823(7) 0.6092(2) 0.0134(4) Uani 1 1 d . . . . .
C9 C 0.01326(11) 0.55046(8) 0.4489(2) 0.0164(4) Uani 1 1 d . . . . .
H9 H 0.022442 0.585168 0.413793 0.020 Uiso 1 1 calc R U . . .
C8 C 0.06877(11) 0.52259(7) 0.5536(2) 0.0145(4) Uani 1 1 d . . . . .
C11 C 0.13023(12) 0.59052(8) 0.9012(2) 0.0185(5) Uani 1 1 d . . . . .
C10 C -0.05508(12) 0.52829(8) 0.3953(2) 0.0169(5) Uani 1 1 d . . . . .
H10 H -0.092774 0.547691 0.323716 0.020 Uiso 1 1 calc R U . . .
C12 C 0.08632(13) 0.54450(8) 0.9487(3) 0.0243(5) Uani 1 1 d . . . . .
H12A H 0.043722 0.537767 0.857949 0.036 Uiso 1 1 calc R U . . .
H12B H 0.069877 0.553359 1.050802 0.036 Uiso 1 1 calc R U . . .
H12C H 0.117114 0.512748 0.967917 0.036 Uiso 1 1 calc R U . . .
C13 C 0.08118(14) 0.63829(9) 0.8421(3) 0.0293(6) Uani 1 1 d . . . . .
H13A H 0.111076 0.667676 0.816432 0.044 Uiso 1 1 calc R U . . .
H13B H 0.056460 0.649073 0.930369 0.044 Uiso 1 1 calc R U . . .
H13C H 0.044590 0.628715 0.741692 0.044 Uiso 1 1 calc R U . . .
C14 C 0.19098(13) 0.60518(9) 1.0508(3) 0.0255(5) Uani 1 1 d . . . . .
H14A H 0.220589 0.633853 1.019515 0.038 Uiso 1 1 calc R U . . .
H14B H 0.222034 0.574192 1.085978 0.038 Uiso 1 1 calc R U . . .
H14C H 0.169321 0.616907 1.143099 0.038 Uiso 1 1 calc R U . . .
C15 C 0.27111(11) 0.65364(8) 0.7350(2) 0.0155(4) Uani 1 1 d . . . . .
C16 C 0.24496(12) 0.70136(8) 0.6539(3) 0.0188(5) Uani 1 1 d . . . . .
C17 C 0.28205(13) 0.74853(8) 0.7010(3) 0.0221(5) Uani 1 1 d . . . . .
H17 H 0.263570 0.780331 0.645609 0.026 Uiso 1 1 calc R U . . .
C18 C 0.34460(13) 0.75071(8) 0.8252(3) 0.0219(5) Uani 1 1 d . . . . .
C19 C 0.37120(12) 0.70356(8) 0.9020(3) 0.0193(5) Uani 1 1 d . . . . .
H19 H 0.414780 0.704191 0.986851 0.023 Uiso 1 1 calc R U . . .
C20 C 0.33614(12) 0.65551(8) 0.8589(2) 0.0167(5) Uani 1 1 d . . . . .
C21 C 0.17732(13) 0.70282(9) 0.5157(3) 0.0282(6) Uani 1 1 d . . . . .
H21A H 0.165777 0.739616 0.481957 0.042 Uiso 1 1 calc R U . . .
H21B H 0.136262 0.687225 0.555074 0.042 Uiso 1 1 calc R U . . .
H21C H 0.185893 0.682558 0.419898 0.042 Uiso 1 1 calc R U . . .
C22 C 0.38276(15) 0.80267(8) 0.8777(3) 0.0334(6) Uani 1 1 d . . . . .
H22A H 0.435064 0.799042 0.880135 0.050 Uiso 1 1 calc R U . . .
H22B H 0.376203 0.812283 0.989183 0.050 Uiso 1 1 calc R U . . .
H22C H 0.361774 0.830371 0.797887 0.050 Uiso 1 1 calc R U . . .
C23 C 0.37018(12) 0.60597(8) 0.9461(3) 0.0226(5) Uani 1 1 d . . . . .
H23A H 0.332746 0.578392 0.937673 0.034 Uiso 1 1 calc R U . . .
H23B H 0.390663 0.613836 1.064017 0.034 Uiso 1 1 calc R U . . .
H23C H 0.409215 0.593562 0.893232 0.034 Uiso 1 1 calc R U . . .
C24 C 0.24995(13) 0.41059(8) 0.4555(3) 0.0228(5) Uani 1 1 d . . . . .
H24 H 0.282151 0.392009 0.391391 0.027 Uiso 1 1 calc R U . . .
C25 C 0.22420(14) 0.36987(9) 0.5689(3) 0.0316(6) Uani 1 1 d . . . . .
H25A H 0.196328 0.387872 0.640611 0.047 Uiso 1 1 calc R U . . .
H25B H 0.266784 0.352270 0.638438 0.047 Uiso 1 1 calc R U . . .
H25C H 0.193044 0.343455 0.500070 0.047 Uiso 1 1 calc R U . . .
C26 C 0.18490(13) 0.43330(9) 0.3312(3) 0.0282(5) Uani 1 1 d . . . . .
H26A H 0.202332 0.457468 0.254917 0.042 Uiso 1 1 calc R U . . .
H26B H 0.153348 0.452672 0.391366 0.042 Uiso 1 1 calc R U . . .
H26C H 0.157081 0.404405 0.267134 0.042 Uiso 1 1 calc R U . . .
C27 C 0.37841(12) 0.42611(8) 0.7237(3) 0.0205(5) Uani 1 1 d . . . . .
H27 H 0.354065 0.408427 0.806094 0.025 Uiso 1 1 calc R U . . .
C28 C 0.41659(14) 0.38115(9) 0.6496(3) 0.0317(6) Uani 1 1 d . . . . .
H28A H 0.379718 0.358733 0.578648 0.048 Uiso 1 1 calc R U . . .
H28B H 0.445459 0.359801 0.740207 0.048 Uiso 1 1 calc R U . . .
H28C H 0.448929 0.396245 0.582602 0.048 Uiso 1 1 calc R U . . .
C29 C 0.43417(12) 0.46343(9) 0.8271(3) 0.0251(5) Uani 1 1 d . . . . .
H29A H 0.463510 0.479784 0.755397 0.038 Uiso 1 1 calc R U . . .
H29B H 0.466254 0.443480 0.916477 0.038 Uiso 1 1 calc R U . . .
H29C H 0.408684 0.491076 0.875986 0.038 Uiso 1 1 calc R U . . .
C30 C 0.34304(12) 0.50126(8) 0.4288(3) 0.0182(5) Uani 1 1 d . . . . .
H30 H 0.300574 0.509948 0.335625 0.022 Uiso 1 1 calc R U . . .
C31 C 0.37568(13) 0.55461(8) 0.4956(3) 0.0228(5) Uani 1 1 d . . . . .
H31A H 0.388762 0.574863 0.404539 0.034 Uiso 1 1 calc R U . . .
H31B H 0.419549 0.548628 0.583634 0.034 Uiso 1 1 calc R U . . .
H31C H 0.339635 0.574493 0.541373 0.034 Uiso 1 1 calc R U . . .
C32 C 0.39719(13) 0.47121(8) 0.3481(3) 0.0232(5) Uani 1 1 d . . . . .
H32A H 0.377108 0.436287 0.311399 0.035 Uiso 1 1 calc R U . . .
H32B H 0.443599 0.466887 0.429616 0.035 Uiso 1 1 calc R U . . .
H32C H 0.405583 0.491193 0.251696 0.035 Uiso 1 1 calc R U . . .
C33 C 0.54211(15) 0.69339(11) 0.7579(3) 0.0380(6) Uani 1 1 d . . . . .
H33 H 0.490704 0.690170 0.746088 0.046 Uiso 1 1 calc R U . . .
C34 C 0.57056(15) 0.73372(10) 0.6773(3) 0.0373(6) Uani 1 1 d . . . . .
H34 H 0.538644 0.758301 0.610143 0.045 Uiso 1 1 calc R U . . .
C35 C 0.64451(15) 0.73825(9) 0.6942(3) 0.0335(6) Uani 1 1 d . . . . .
H35 H 0.663913 0.765947 0.638526 0.040 Uiso 1 1 calc R U . . .
C36 C 0.69083(14) 0.70283(9) 0.7914(3) 0.0290(5) Uani 1 1 d . . . . .
H36 H 0.742216 0.706084 0.803123 0.035 Uiso 1 1 calc R U . . .
C37 C 0.66282(15) 0.66258(8) 0.8721(3) 0.0289(6) Uani 1 1 d . . . . .
H37 H 0.694905 0.638067 0.939100 0.035 Uiso 1 1 calc R U . . .
C38 C 0.58871(15) 0.65787(9) 0.8557(3) 0.0336(6) Uani 1 1 d . . . . .
H38 H 0.569439 0.630166 0.911541 0.040 Uiso 1 1 calc R U . . .
C39 C 0.05942(14) 0.35232(9) 0.8772(3) 0.0259(5) Uani 1 1 d . . . . .
H39 H 0.047257 0.385526 0.918401 0.031 Uiso 1 1 calc R U . . .
C40 C 0.13110(14) 0.33702(9) 0.9027(3) 0.0298(6) Uani 1 1 d . . . . .
H40 H 0.168688 0.359556 0.961292 0.036 Uiso 1 1 calc R U . . .
C41 C 0.14858(15) 0.28855(11) 0.8428(3) 0.0402(7) Uani 1 1 d . . . . .
H41 H 0.198242 0.277681 0.860915 0.048 Uiso 1 1 calc R U . . .
C42 C 0.09439(16) 0.25627(10) 0.7576(3) 0.0442(7) Uani 1 1 d . . . . .
H42 H 0.106554 0.223093 0.716218 0.053 Uiso 1 1 calc R U . . .
C43 C 0.02222(16) 0.27175(10) 0.7315(3) 0.0381(6) Uani 1 1 d . . . . .
H43 H -0.015357 0.249381 0.672014 0.046 Uiso 1 1 calc R U . . .
C44 C 0.00489(14) 0.31975(10) 0.7921(3) 0.0314(6) Uani 1 1 d . . . . .
H44 H -0.044808 0.330438 0.775238 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C7 2.036(2) . ?
Rh1 N5 2.1069(17) . ?
Rh1 C6 2.1437(19) . ?
Rh1 B4 2.254(2) . ?
Rh1 P2 2.2990(8) . ?
Rh1 Cl3 2.3429(9) . ?
P2 C24 1.848(2) . ?
P2 C30 1.854(2) . ?
P2 C27 1.855(2) . ?
B4 C6 1.531(3) . ?
B4 N5 1.538(3) . ?
B4 C15 1.562(3) . ?
B4 C7 2.075(3) . ?
N5 C7 1.446(2) . ?
N5 C11 1.488(2) . ?
C6 C7 1.433(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.471(3) . ?
C9 C10 1.378(3) . ?
C9 C8 1.387(3) . ?
C9 H9 0.9500 . ?
C8 C10 1.392(3) 3_566 ?
C11 C12 1.523(3) . ?
C11 C14 1.526(3) . ?
C11 C13 1.529(3) . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.407(3) . ?
C15 C16 1.411(3) . ?
C16 C17 1.390(3) . ?
C16 C21 1.505(3) . ?
C17 C18 1.375(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 C22 1.511(3) . ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C20 C23 1.511(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.520(3) . ?
C24 C25 1.534(3) . ?
C24 H24 1.0000 . ?
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 C29 1.520(3) . ?
C27 C28 1.536(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.529(3) . ?
C30 C31 1.530(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.380(4) . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.367(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.370(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.369(3) . ?
C39 C44 1.377(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.369(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.378(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(3) . ?
C43 H43 0.9500 . ?
C44 H44 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
C7 Rh1 N5 40.80(7) . . ?
C7 Rh1 C6 40.01(7) . . ?
N5 Rh1 C6 60.04(7) . . ?
C7 Rh1 B4 57.60(8) . . ?
N5 Rh1 B4 41.13(7) . . ?
C6 Rh1 B4 40.65(8) . . ?
C7 Rh1 P2 122.00(6) . . ?
N5 Rh1 P2 157.88(4) . . ?
C6 Rh1 P2 97.84(6) . . ?
B4 Rh1 P2 122.29(6) . . ?
C7 Rh1 Cl3 128.26(6) . . ?
N5 Rh1 Cl3 105.90(5) . . ?
C6 Rh1 Cl3 165.78(6) . . ?
B4 Rh1 Cl3 130.51(6) . . ?
P2 Rh1 Cl3 96.19(3) . . ?
C24 P2 C30 103.89(10) . . ?
C24 P2 C27 103.63(10) . . ?
C30 P2 C27 109.67(10) . . ?
C24 P2 Rh1 113.49(8) . . ?
C30 P2 Rh1 112.78(7) . . ?
C27 P2 Rh1 112.68(7) . . ?
C6 B4 N5 87.73(16) . . ?
C6 B4 C15 140.44(19) . . ?
N5 B4 C15 129.44(18) . . ?
C6 B4 C7 43.67(11) . . ?
N5 B4 C7 44.12(10) . . ?
C15 B4 C7 165.75(18) . . ?
C6 B4 Rh1 65.80(11) . . ?
N5 B4 Rh1 64.30(10) . . ?
C15 B4 Rh1 136.86(16) . . ?
C7 B4 Rh1 55.92(8) . . ?
C7 N5 C11 130.90(17) . . ?
C7 N5 B4 88.09(15) . . ?
C11 N5 B4 135.43(16) . . ?
C7 N5 Rh1 66.96(10) . . ?
C11 N5 Rh1 134.62(13) . . ?
B4 N5 Rh1 74.57(11) . . ?
C7 C6 B4 88.81(16) . . ?
C7 C6 Rh1 65.94(11) . . ?
B4 C6 Rh1 73.55(12) . . ?
C7 C6 H6 133.7 . . ?
B4 C6 H6 133.7 . . ?
Rh1 C6 H6 133.7 . . ?
C6 C7 N5 95.25(16) . . ?
C6 C7 C8 134.75(18) . . ?
N5 C7 C8 127.23(17) . . ?
C6 C7 Rh1 74.05(12) . . ?
N5 C7 Rh1 72.24(10) . . ?
C8 C7 Rh1 128.52(13) . . ?
C6 C7 B4 47.52(12) . . ?
N5 C7 B4 47.79(11) . . ?
C8 C7 B4 164.36(16) . . ?
Rh1 C7 B4 66.48(9) . . ?
C10 C9 C8 120.65(18) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C8 C10 119.47(19) . 3_566 ?
C9 C8 C7 118.61(17) . . ?
C10 C8 C7 121.91(18) 3_566 . ?
N5 C11 C12 112.19(16) . . ?
N5 C11 C14 106.23(17) . . ?
C12 C11 C14 109.17(17) . . ?
N5 C11 C13 107.16(16) . . ?
C12 C11 C13 111.23(19) . . ?
C14 C11 C13 110.75(18) . . ?
C9 C10 C8 119.87(19) . 3_566 ?
C9 C10 H10 120.1 . . ?
C8 C10 H10 120.1 3_566 . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 117.94(19) . . ?
C20 C15 B4 125.14(18) . . ?
C16 C15 B4 116.91(19) . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 C21 118.41(19) . . ?
C15 C16 C21 121.62(19) . . ?
C18 C17 C16 122.2(2) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 117.74(19) . . ?
C17 C18 C22 121.3(2) . . ?
C19 C18 C22 121.0(2) . . ?
C18 C19 C20 122.1(2) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C15 120.02(19) . . ?
C19 C20 C23 118.40(19) . . ?
C15 C20 C23 121.58(18) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 110.35(19) . . ?
C26 C24 P2 111.68(15) . . ?
C25 C24 P2 110.34(15) . . ?
C26 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
P2 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 110.88(19) . . ?
C29 C27 P2 111.45(14) . . ?
C28 C27 P2 118.27(16) . . ?
C29 C27 H27 105.0 . . ?
C28 C27 H27 105.0 . . ?
P2 C27 H27 105.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C31 109.93(18) . . ?
C32 C30 P2 115.56(14) . . ?
C31 C30 P2 113.52(14) . . ?
C32 C30 H30 105.6 . . ?
C31 C30 H30 105.6 . . ?
P2 C30 H30 105.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 119.7(2) . . ?
C38 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C37 120.1(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C33 120.0(2) . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C40 C39 C44 120.2(2) . . ?
C40 C39 H39 119.9 . . ?
C44 C39 H39 119.9 . . ?
C39 C40 C41 119.7(2) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.2(2) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 119.7(2) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C39 120.1(2) . . ?
C43 C44 H44 119.9 . . ?
C39 C44 H44 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 B4 N5 C7 -2.47(14) . . . . ?
C15 B4 N5 C7 162.7(2) . . . . ?
Rh1 B4 N5 C7 -66.61(10) . . . . ?
C6 B4 N5 C11 -156.6(2) . . . . ?
C15 B4 N5 C11 8.6(4) . . . . ?
C7 B4 N5 C11 -154.1(3) . . . . ?
Rh1 B4 N5 C11 139.3(2) . . . . ?
C6 B4 N5 Rh1 64.14(11) . . . . ?
C15 B4 N5 Rh1 -130.7(2) . . . . ?
C7 B4 N5 Rh1 66.61(10) . . . . ?
N5 B4 C6 C7 2.49(15) . . . . ?
C15 B4 C6 C7 -159.4(3) . . . . ?
Rh1 B4 C6 C7 65.23(10) . . . . ?
N5 B4 C6 Rh1 -62.74(10) . . . . ?
C15 B4 C6 Rh1 135.4(3) . . . . ?
C7 B4 C6 Rh1 -65.23(10) . . . . ?
B4 C6 C7 N5 -2.66(16) . . . . ?
Rh1 C6 C7 N5 69.83(11) . . . . ?
B4 C6 C7 C8 158.6(2) . . . . ?
Rh1 C6 C7 C8 -129.0(2) . . . . ?
B4 C6 C7 Rh1 -72.48(12) . . . . ?
Rh1 C6 C7 B4 72.48(12) . . . . ?
C11 N5 C7 C6 158.71(19) . . . . ?
B4 N5 C7 C6 2.64(15) . . . . ?
Rh1 N5 C7 C6 -71.39(12) . . . . ?
C11 N5 C7 C8 -4.6(3) . . . . ?
B4 N5 C7 C8 -160.66(19) . . . . ?
Rh1 N5 C7 C8 125.31(19) . . . . ?
C11 N5 C7 Rh1 -129.90(19) . . . . ?
B4 N5 C7 Rh1 74.03(11) . . . . ?
C11 N5 C7 B4 156.1(2) . . . . ?
Rh1 N5 C7 B4 -74.03(11) . . . . ?
C10 C9 C8 C10 0.1(3) . . . 3_566 ?
C10 C9 C8 C7 -179.19(18) . . . . ?
C6 C7 C8 C9 -60.3(3) . . . . ?
N5 C7 C8 C9 95.9(2) . . . . ?
Rh1 C7 C8 C9 -167.43(15) . . . . ?
B4 C7 C8 C9 30.5(7) . . . . ?
C6 C7 C8 C10 120.5(2) . . . 3_566 ?
N5 C7 C8 C10 -83.3(3) . . . 3_566 ?
Rh1 C7 C8 C10 13.3(3) . . . 3_566 ?
B4 C7 C8 C10 -148.7(5) . . . 3_566 ?
C7 N5 C11 C12 44.4(3) . . . . ?
B4 N5 C11 C12 -170.9(2) . . . . ?
Rh1 N5 C11 C12 -52.9(3) . . . . ?
C7 N5 C11 C14 163.65(18) . . . . ?
B4 N5 C11 C14 -51.6(3) . . . . ?
Rh1 N5 C11 C14 66.3(2) . . . . ?
C7 N5 C11 C13 -77.9(2) . . . . ?
B4 N5 C11 C13 66.8(3) . . . . ?
Rh1 N5 C11 C13 -175.24(15) . . . . ?
C8 C9 C10 C8 -0.1(3) . . . 3_566 ?
C6 B4 C15 C20 -122.3(3) . . . . ?
N5 B4 C15 C20 81.5(3) . . . . ?
C7 B4 C15 C20 139.0(6) . . . . ?
Rh1 B4 C15 C20 -11.7(3) . . . . ?
C6 B4 C15 C16 59.0(4) . . . . ?
N5 B4 C15 C16 -97.3(3) . . . . ?
C7 B4 C15 C16 -39.8(8) . . . . ?
Rh1 B4 C15 C16 169.49(17) . . . . ?
C20 C15 C16 C17 -2.0(3) . . . . ?
B4 C15 C16 C17 176.90(19) . . . . ?
C20 C15 C16 C21 177.81(19) . . . . ?
B4 C15 C16 C21 -3.3(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C21 C16 C17 C18 -179.5(2) . . . . ?
C16 C17 C18 C19 1.2(3) . . . . ?
C16 C17 C18 C22 -178.2(2) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C22 C18 C19 C20 178.4(2) . . . . ?
C18 C19 C20 C15 -0.7(3) . . . . ?
C18 C19 C20 C23 178.4(2) . . . . ?
C16 C15 C20 C19 2.1(3) . . . . ?
B4 C15 C20 C19 -176.63(19) . . . . ?
C16 C15 C20 C23 -176.91(19) . . . . ?
B4 C15 C20 C23 4.3(3) . . . . ?
C30 P2 C24 C26 -66.11(17) . . . . ?
C27 P2 C24 C26 179.26(15) . . . . ?
Rh1 P2 C24 C26 56.72(16) . . . . ?
C30 P2 C24 C25 170.77(16) . . . . ?
C27 P2 C24 C25 56.14(18) . . . . ?
Rh1 P2 C24 C25 -66.40(17) . . . . ?
C24 P2 C27 C29 174.07(15) . . . . ?
C30 P2 C27 C29 63.65(17) . . . . ?
Rh1 P2 C27 C29 -62.86(16) . . . . ?
C24 P2 C27 C28 43.83(19) . . . . ?
C30 P2 C27 C28 -66.59(19) . . . . ?
Rh1 P2 C27 C28 166.90(14) . . . . ?
C24 P2 C30 C32 -65.22(18) . . . . ?
C27 P2 C30 C32 45.03(18) . . . . ?
Rh1 P2 C30 C32 171.47(13) . . . . ?
C24 P2 C30 C31 166.44(16) . . . . ?
C27 P2 C30 C31 -83.31(17) . . . . ?
Rh1 P2 C30 C31 43.14(18) . . . . ?
C38 C33 C34 C35 0.1(4) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C35 C36 C37 C38 -0.1(3) . . . . ?
C36 C37 C38 C33 0.2(3) . . . . ?
C34 C33 C38 C37 -0.2(4) . . . . ?
C44 C39 C40 C41 -0.1(3) . . . . ?
C39 C40 C41 C42 0.4(4) . . . . ?
C40 C41 C42 C43 -0.2(4) . . . . ?
C41 C42 C43 C44 -0.2(4) . . . . ?
C42 C43 C44 C39 0.5(4) . . . . ?
C40 C39 C44 C43 -0.3(3) . . . . ?

_refine_diff_density_max         0.518
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_test_a_CCDC23
_database_code_depnum_ccdc_archive 'CCDC 1997157'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H55 B2 Cl N O2 P2 Rh'
_chemical_formula_sum            'C33 H55 B2 Cl N O2 P2 Rh'
_chemical_formula_weight         719.70

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.831(6)
_cell_length_b                   19.140(9)
_cell_length_c                   19.599(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.13(3)
_cell_angle_gamma                90
_cell_volume                     3618(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.67
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.663
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 2.00 -1.00 0.0750
0.00 -2.00 1.00 0.0660
0.00 1.00 0.00 0.0790
0.00 -2.00 -1.00 0.0590
0.00 2.00 1.00 0.0870
-1.00 2.00 -2.00 0.0710
1.00 -2.00 2.00 0.0990
-1.00 1.00 -2.00 0.0750
1.00 -2.00 1.00 0.0900
-1.00 2.00 -1.00 0.0750
1.00 -1.00 2.00 0.1120
0.00 -1.00 -1.00 0.0560
0.00 1.00 1.00 0.1040
-1.00 2.00 0.00 0.0990
1.00 -2.00 0.00 0.1080
1.00 0.00 2.00 0.1180
-2.00 1.00 -2.00 0.0940
-1.00 1.00 0.00 0.1060
1.00 -1.00 0.00 0.1220
0.00 1.00 2.00 0.1140
-2.00 2.00 1.00 0.1100
2.00 -2.00 -1.00 0.1220
-1.00 -2.00 2.00 0.0940
1.00 2.00 -2.00 0.0820
-1.00 -2.00 -1.00 0.0820
1.00 2.00 1.00 0.0910
0.00 1.00 -2.00 0.0680
0.00 -1.00 2.00 0.1020
1.00 2.00 2.00 0.1030
-1.00 -2.00 -2.00 0.0750
0.00 1.00 -1.00 0.0630
0.00 -1.00 1.00 0.0880

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            40271
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.118
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7391
_reflns_number_gt                5640
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
The most disagraeable reflection was omitted.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+0.8911P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7391
_refine_ls_number_parameters     395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.53518(2) 0.24701(2) 0.68984(2) 0.01261(7) Uani 1 1 d . . . . .
N1 N 0.4218(2) 0.38747(12) 0.64480(13) 0.0135(5) Uani 1 1 d . . . . .
O1 O 0.1666(2) 0.19544(11) 0.55237(11) 0.0181(5) Uani 1 1 d . . . . .
C1 C 0.2303(4) 0.30739(19) 0.75079(19) 0.0283(8) Uani 1 1 d . . . . .
H1A H 0.163165 0.292778 0.779017 0.043 Uiso 1 1 calc R U . . .
H1B H 0.183458 0.311695 0.702075 0.043 Uiso 1 1 calc R U . . .
H1C H 0.270180 0.352606 0.767476 0.043 Uiso 1 1 calc R U . . .
P1 P 0.36759(8) 0.24260(4) 0.75783(4) 0.01680(17) Uani 1 1 d . . . . .
Cl1 Cl 0.69593(9) 0.18359(4) 0.78000(4) 0.02420(19) Uani 1 1 d . . . . .
B1 B 0.5419(4) 0.35197(18) 0.68245(18) 0.0155(7) Uani 1 1 d . . . . .
B2 B 0.3063(4) 0.20932(17) 0.56603(18) 0.0143(7) Uani 1 1 d . . . . .
O2 O 0.3801(2) 0.15977(11) 0.53668(12) 0.0204(5) Uani 1 1 d . . . . .
C2 C 0.4216(4) 0.23283(17) 0.85192(17) 0.0242(8) Uani 1 1 d . . . . .
H2A H 0.342060 0.218203 0.871873 0.036 Uiso 1 1 calc R U . . .
H2B H 0.456839 0.277582 0.872325 0.036 Uiso 1 1 calc R U . . .
H2C H 0.494778 0.197455 0.862014 0.036 Uiso 1 1 calc R U . . .
P2 P 0.68890(9) 0.21851(4) 0.61704(4) 0.01636(18) Uani 1 1 d . . . . .
C5 C 0.6968(3) 0.12320(16) 0.61207(18) 0.0224(7) Uani 1 1 d . . . . .
H5A H 0.768676 0.109660 0.586269 0.034 Uiso 1 1 calc R U . . .
H5B H 0.606884 0.105156 0.588137 0.034 Uiso 1 1 calc R U . . .
H5C H 0.719024 0.103717 0.659156 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2694(4) 0.16218(18) 0.73532(18) 0.0283(8) Uani 1 1 d . . . . .
H4A H 0.200405 0.157173 0.765012 0.042 Uiso 1 1 calc R U . . .
H4B H 0.332732 0.122147 0.742386 0.042 Uiso 1 1 calc R U . . .
H4C H 0.222376 0.164029 0.686482 0.042 Uiso 1 1 calc R U . . .
C3 C 0.1048(4) 0.18028(18) 0.42903(18) 0.0274(8) Uani 1 1 d . . . . .
H3A H 0.084973 0.146197 0.391088 0.041 Uiso 1 1 calc R U . . .
H3B H 0.182904 0.209759 0.422735 0.041 Uiso 1 1 calc R U . . .
H3C H 0.022841 0.209545 0.428719 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6583(4) 0.24123(16) 0.52489(16) 0.0215(7) Uani 1 1 d . . . . .
H6A H 0.738190 0.226812 0.505086 0.032 Uiso 1 1 calc R U . . .
H6B H 0.645495 0.291852 0.519600 0.032 Uiso 1 1 calc R U . . .
H6C H 0.574959 0.217224 0.500494 0.032 Uiso 1 1 calc R U . . .
C7 C 0.8698(3) 0.24100(17) 0.65011(18) 0.0237(7) Uani 1 1 d . . . . .
H7A H 0.926612 0.225134 0.617146 0.036 Uiso 1 1 calc R U . . .
H7B H 0.901487 0.218188 0.695139 0.036 Uiso 1 1 calc R U . . .
H7C H 0.878642 0.291767 0.655809 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3392(3) 0.33846(15) 0.59979(15) 0.0136(6) Uani 1 1 d . . . . .
C9 C 0.3759(3) 0.27056(15) 0.61071(15) 0.0138(6) Uani 1 1 d . . . . .
C10 C 0.2841(3) 0.10385(16) 0.50898(18) 0.0218(7) Uani 1 1 d . . . . .
C13 C 0.1413(3) 0.14197(16) 0.49820(16) 0.0175(7) Uani 1 1 d . . . . .
C14 C 0.0208(3) 0.09737(17) 0.51009(18) 0.0246(8) Uani 1 1 d . . . . .
H14A H 0.010419 0.057270 0.478407 0.037 Uiso 1 1 calc R U . . .
H14B H -0.064370 0.125241 0.501270 0.037 Uiso 1 1 calc R U . . .
H14C H 0.038511 0.080718 0.558275 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2361(3) 0.35940(15) 0.53601(16) 0.0144(6) Uani 1 1 d . . . . .
C16 C 0.0949(3) 0.34740(16) 0.53085(17) 0.0195(7) Uani 1 1 d . . . . .
H16 H 0.061149 0.330617 0.570062 0.023 Uiso 1 1 calc R U . . .
C17 C 0.0025(3) 0.35986(17) 0.46845(19) 0.0253(8) Uani 1 1 d . . . . .
H17 H -0.093875 0.352031 0.465594 0.030 Uiso 1 1 calc R U . . .
C18 C 0.0509(4) 0.38370(17) 0.41041(18) 0.0250(8) Uani 1 1 d . . . . .
H18 H -0.011741 0.391429 0.367693 0.030 Uiso 1 1 calc R U . . .
C19 C 0.1908(4) 0.39598(16) 0.41565(17) 0.0222(7) Uani 1 1 d . . . . .
H19 H 0.224293 0.412946 0.376438 0.027 Uiso 1 1 calc R U . . .
C20 C 0.2833(3) 0.38377(15) 0.47776(16) 0.0179(7) Uani 1 1 d . . . . .
H20 H 0.379499 0.392126 0.480464 0.021 Uiso 1 1 calc R U . . .
C21 C 0.3837(3) 0.46347(15) 0.65125(17) 0.0181(7) Uani 1 1 d . . . . .
C22 C 0.4486(4) 0.51075(17) 0.60292(19) 0.0258(8) Uani 1 1 d . . . . .
H22A H 0.415533 0.558747 0.605926 0.039 Uiso 1 1 calc R U . . .
H22B H 0.421893 0.494030 0.554936 0.039 Uiso 1 1 calc R U . . .
H22C H 0.549795 0.509666 0.617038 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4360(4) 0.48798(17) 0.72675(18) 0.0256(8) Uani 1 1 d . . . . .
H23A H 0.408314 0.536640 0.731537 0.038 Uiso 1 1 calc R U . . .
H23B H 0.537336 0.484422 0.738147 0.038 Uiso 1 1 calc R U . . .
H23C H 0.395684 0.458439 0.758535 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2268(3) 0.47443(17) 0.6360(2) 0.0260(8) Uani 1 1 d . . . . .
H24A H 0.205321 0.520750 0.652441 0.039 Uiso 1 1 calc R U . . .
H24B H 0.182700 0.438527 0.660031 0.039 Uiso 1 1 calc R U . . .
H24C H 0.191714 0.471043 0.585809 0.039 Uiso 1 1 calc R U . . .
C25 C 0.6849(3) 0.38937(15) 0.71303(16) 0.0152(7) Uani 1 1 d . . . . .
C26 C 0.7628(3) 0.41882(15) 0.66717(16) 0.0155(7) Uani 1 1 d . . . . .
C27 C 0.8835(3) 0.45696(16) 0.69250(17) 0.0183(7) Uani 1 1 d . . . . .
H27 H 0.935567 0.475817 0.660762 0.022 Uiso 1 1 calc R U . . .
C28 C 0.9283(3) 0.46767(16) 0.76355(18) 0.0200(7) Uani 1 1 d . . . . .
C29 C 0.8544(3) 0.43697(16) 0.80873(17) 0.0203(7) Uani 1 1 d . . . . .
H29 H 0.885604 0.443171 0.857327 0.024 Uiso 1 1 calc R U . . .
C30 C 0.7352(3) 0.39708(15) 0.78560(16) 0.0171(7) Uani 1 1 d . . . . .
C31 C 0.7249(3) 0.41043(17) 0.58895(16) 0.0196(7) Uani 1 1 d . . . . .
H31A H 0.732350 0.455702 0.566608 0.029 Uiso 1 1 calc R U . . .
H31B H 0.629479 0.393187 0.576060 0.029 Uiso 1 1 calc R U . . .
H31C H 0.788148 0.376976 0.573576 0.029 Uiso 1 1 calc R U . . .
C32 C 1.0535(4) 0.5127(2) 0.79033(19) 0.0308(9) Uani 1 1 d . . . . .
H32A H 1.048916 0.529734 0.836974 0.046 Uiso 1 1 calc R U . . .
H32B H 1.054678 0.552479 0.759009 0.046 Uiso 1 1 calc R U . . .
H32C H 1.137987 0.484967 0.792362 0.046 Uiso 1 1 calc R U . . .
C33 C 0.6612(4) 0.36501(17) 0.83832(17) 0.0228(7) Uani 1 1 d . . . . .
H33A H 0.698476 0.384486 0.884379 0.034 Uiso 1 1 calc R U . . .
H33B H 0.675128 0.314288 0.839272 0.034 Uiso 1 1 calc R U . . .
H33C H 0.561937 0.375357 0.825636 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2987(4) 0.04619(17) 0.56351(19) 0.0284(8) Uani 1 1 d . . . . .
H12A H 0.240447 0.006376 0.544923 0.043 Uiso 1 1 calc R U . . .
H12B H 0.269225 0.063853 0.605295 0.043 Uiso 1 1 calc R U . . .
H12C H 0.395714 0.031256 0.575371 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3257(4) 0.07670(19) 0.4434(2) 0.0350(9) Uani 1 1 d . . . . .
H11A H 0.260431 0.040366 0.422634 0.053 Uiso 1 1 calc R U . . .
H11B H 0.419372 0.057019 0.454871 0.053 Uiso 1 1 calc R U . . .
H11C H 0.324288 0.115160 0.410259 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 B1 2.016(3) . ?
Rh1 C9 2.031(3) . ?
Rh1 P1 2.3118(14) . ?
Rh1 P2 2.3344(13) . ?
Rh1 Cl1 2.4525(12) . ?
N1 C8 1.429(4) . ?
N1 B1 1.437(4) . ?
N1 C21 1.513(4) . ?
O1 B2 1.373(4) . ?
O1 C13 1.461(4) . ?
C1 P1 1.819(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
P1 C4 1.825(3) . ?
P1 C2 1.827(3) . ?
B1 C25 1.588(4) . ?
B2 O2 1.385(4) . ?
B2 C9 1.542(4) . ?
O2 C10 1.461(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
P2 C7 1.823(3) . ?
P2 C6 1.825(3) . ?
P2 C5 1.829(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 C13 1.522(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.355(4) . ?
C8 C15 1.503(4) . ?
C10 C11 1.514(5) . ?
C10 C12 1.524(5) . ?
C10 C13 1.559(5) . ?
C13 C14 1.514(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.391(4) . ?
C15 C20 1.393(5) . ?
C16 C17 1.396(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C24 1.528(4) . ?
C21 C22 1.535(5) . ?
C21 C23 1.543(4) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.407(5) . ?
C25 C30 1.421(4) . ?
C26 C27 1.399(4) . ?
C26 C31 1.515(4) . ?
C27 C28 1.392(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(5) . ?
C28 C32 1.511(4) . ?
C29 C30 1.398(4) . ?
C29 H29 0.9500 . ?
C30 C33 1.504(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
B1 Rh1 C9 75.83(13) . . ?
B1 Rh1 P1 96.60(11) . . ?
C9 Rh1 P1 85.30(10) . . ?
B1 Rh1 P2 98.90(11) . . ?
C9 Rh1 P2 94.58(10) . . ?
P1 Rh1 P2 163.99(3) . . ?
B1 Rh1 Cl1 121.29(10) . . ?
C9 Rh1 Cl1 162.71(8) . . ?
P1 Rh1 Cl1 89.91(5) . . ?
P2 Rh1 Cl1 85.50(5) . . ?
C8 N1 B1 108.6(2) . . ?
C8 N1 C21 124.2(2) . . ?
B1 N1 C21 127.1(2) . . ?
B2 O1 C13 107.5(2) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 P1 C4 101.92(18) . . ?
C1 P1 C2 102.30(17) . . ?
C4 P1 C2 101.22(16) . . ?
C1 P1 Rh1 122.18(13) . . ?
C4 P1 Rh1 107.10(13) . . ?
C2 P1 Rh1 119.01(13) . . ?
N1 B1 C25 124.1(3) . . ?
N1 B1 Rh1 118.2(2) . . ?
C25 B1 Rh1 117.5(2) . . ?
O1 B2 O2 111.8(3) . . ?
O1 B2 C9 125.1(3) . . ?
O2 B2 C9 123.1(3) . . ?
B2 O2 C10 107.7(2) . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 P2 C6 104.97(17) . . ?
C7 P2 C5 101.88(15) . . ?
C6 P2 C5 100.69(16) . . ?
C7 P2 Rh1 115.46(13) . . ?
C6 P2 Rh1 123.15(12) . . ?
C5 P2 Rh1 107.74(12) . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P1 C4 H4A 109.5 . . ?
P1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C13 C3 H3A 109.5 . . ?
C13 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C13 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P2 C7 H7A 109.5 . . ?
P2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N1 115.5(2) . . ?
C9 C8 C15 120.2(3) . . ?
N1 C8 C15 123.3(2) . . ?
C8 C9 B2 124.3(3) . . ?
C8 C9 Rh1 118.4(2) . . ?
B2 C9 Rh1 117.2(2) . . ?
O2 C10 C11 107.8(3) . . ?
O2 C10 C12 107.7(3) . . ?
C11 C10 C12 110.0(3) . . ?
O2 C10 C13 102.0(2) . . ?
C11 C10 C13 115.4(3) . . ?
C12 C10 C13 113.2(3) . . ?
O1 C13 C14 108.1(3) . . ?
O1 C13 C3 106.7(2) . . ?
C14 C13 C3 110.6(3) . . ?
O1 C13 C10 101.9(2) . . ?
C14 C13 C10 115.2(3) . . ?
C3 C13 C10 113.4(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.8(3) . . ?
C16 C15 C8 121.3(3) . . ?
C20 C15 C8 119.5(3) . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.2(3) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 120.5(3) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
N1 C21 C24 111.9(2) . . ?
N1 C21 C22 112.1(3) . . ?
C24 C21 C22 108.8(3) . . ?
N1 C21 C23 109.3(2) . . ?
C24 C21 C23 106.4(3) . . ?
C22 C21 C23 108.1(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 118.1(3) . . ?
C26 C25 B1 119.4(3) . . ?
C30 C25 B1 122.5(3) . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 C31 116.2(3) . . ?
C25 C26 C31 123.1(3) . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C27 118.4(3) . . ?
C29 C28 C32 120.9(3) . . ?
C27 C28 C32 120.7(3) . . ?
C28 C29 C30 122.4(3) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C29 C30 C25 119.3(3) . . ?
C29 C30 C33 119.1(3) . . ?
C25 C30 C33 121.6(3) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
C8 N1 B1 C25 154.2(3) . . . . ?
C21 N1 B1 C25 -27.0(5) . . . . ?
C8 N1 B1 Rh1 -20.2(3) . . . . ?
C21 N1 B1 Rh1 158.6(2) . . . . ?
C13 O1 B2 O2 -12.8(3) . . . . ?
C13 O1 B2 C9 169.4(3) . . . . ?
O1 B2 O2 C10 -7.7(3) . . . . ?
C9 B2 O2 C10 170.1(3) . . . . ?
B1 N1 C8 C9 11.0(4) . . . . ?
C21 N1 C8 C9 -167.8(3) . . . . ?
B1 N1 C8 C15 -157.7(3) . . . . ?
C21 N1 C8 C15 23.4(5) . . . . ?
N1 C8 C9 B2 -176.7(3) . . . . ?
C15 C8 C9 B2 -7.6(5) . . . . ?
N1 C8 C9 Rh1 2.1(4) . . . . ?
C15 C8 C9 Rh1 171.3(2) . . . . ?
O1 B2 C9 C8 -54.2(5) . . . . ?
O2 B2 C9 C8 128.3(4) . . . . ?
O1 B2 C9 Rh1 127.0(3) . . . . ?
O2 B2 C9 Rh1 -50.6(4) . . . . ?
B2 O2 C10 C11 145.1(3) . . . . ?
B2 O2 C10 C12 -96.2(3) . . . . ?
B2 O2 C10 C13 23.1(3) . . . . ?
B2 O1 C13 C14 147.9(3) . . . . ?
B2 O1 C13 C3 -93.1(3) . . . . ?
B2 O1 C13 C10 26.1(3) . . . . ?
O2 C10 C13 O1 -29.4(3) . . . . ?
C11 C10 C13 O1 -146.0(3) . . . . ?
C12 C10 C13 O1 85.9(3) . . . . ?
O2 C10 C13 C14 -146.3(3) . . . . ?
C11 C10 C13 C14 97.2(4) . . . . ?
C12 C10 C13 C14 -30.9(4) . . . . ?
O2 C10 C13 C3 84.9(3) . . . . ?
C11 C10 C13 C3 -31.6(4) . . . . ?
C12 C10 C13 C3 -159.7(3) . . . . ?
C9 C8 C15 C16 76.2(4) . . . . ?
N1 C8 C15 C16 -115.6(3) . . . . ?
C9 C8 C15 C20 -96.2(4) . . . . ?
N1 C8 C15 C20 72.0(4) . . . . ?
C20 C15 C16 C17 -0.2(5) . . . . ?
C8 C15 C16 C17 -172.7(3) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 C17 C18 C19 -1.1(5) . . . . ?
C17 C18 C19 C20 1.0(5) . . . . ?
C18 C19 C20 C15 -0.5(5) . . . . ?
C16 C15 C20 C19 0.1(5) . . . . ?
C8 C15 C20 C19 172.7(3) . . . . ?
C8 N1 C21 C24 28.9(4) . . . . ?
B1 N1 C21 C24 -149.8(3) . . . . ?
C8 N1 C21 C22 -93.7(3) . . . . ?
B1 N1 C21 C22 87.7(4) . . . . ?
C8 N1 C21 C23 146.5(3) . . . . ?
B1 N1 C21 C23 -32.2(4) . . . . ?
N1 B1 C25 C26 -65.6(4) . . . . ?
Rh1 B1 C25 C26 108.7(3) . . . . ?
N1 B1 C25 C30 111.6(4) . . . . ?
Rh1 B1 C25 C30 -74.0(4) . . . . ?
C30 C25 C26 C27 -2.5(4) . . . . ?
B1 C25 C26 C27 174.8(3) . . . . ?
C30 C25 C26 C31 176.2(3) . . . . ?
B1 C25 C26 C31 -6.5(4) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
C31 C26 C27 C28 -179.8(3) . . . . ?
C26 C27 C28 C29 3.0(5) . . . . ?
C26 C27 C28 C32 -176.1(3) . . . . ?
C27 C28 C29 C30 -1.4(5) . . . . ?
C32 C28 C29 C30 177.7(3) . . . . ?
C28 C29 C30 C25 -2.1(5) . . . . ?
C28 C29 C30 C33 179.6(3) . . . . ?
C26 C25 C30 C29 4.0(4) . . . . ?
B1 C25 C30 C29 -173.3(3) . . . . ?
C26 C25 C30 C33 -177.7(3) . . . . ?
B1 C25 C30 C33 5.0(5) . . . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_test_b
_database_code_depnum_ccdc_archive 'CCDC 1997159'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H60 B N3 P Rh'
_chemical_formula_sum            'C34 H60 B N3 P Rh'
_chemical_formula_weight         655.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   11.529(4)
_cell_length_b                   16.437(5)
_cell_length_c                   18.831(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3568.4(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.68
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.549
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.0750
0.00 1.00 -2.00 0.0660
0.00 2.00 -1.00 0.0410
0.00 -2.00 1.00 0.1050
0.00 1.00 1.00 0.0120
0.00 -1.00 -1.00 0.0820
-1.00 -1.00 2.00 0.0800
1.00 1.00 -2.00 0.0700
1.00 2.00 0.00 0.0430
1.00 2.00 1.00 0.0260
-1.00 -2.00 -1.00 0.0820
2.00 1.00 0.00 0.0490
2.00 1.00 2.00 0.0290
2.00 -1.00 -1.00 0.0500
0.00 0.00 1.00 0.0580
0.00 0.00 -1.00 0.0790
-1.00 2.00 -2.00 0.0520
1.00 -2.00 2.00 0.0820
-1.00 1.00 0.00 0.0280
-2.00 1.00 -1.00 0.0360
-1.00 0.00 2.00 0.0600
-2.00 1.00 0.00 0.0220
2.00 -1.00 0.00 0.0450

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            92361
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.414
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7016
_reflns_number_gt                6749
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
The most disagreeable relection was omitted. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+4.2044P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2891 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         7016
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.22279(2) 0.49483(2) 0.62994(2) 0.01310(8) Uani 1 1 d . . . . .
C1 C 0.2965(3) 0.4592(2) 0.7321(2) 0.0162(8) Uani 1 1 d . . . . .
H1 H 0.271860 0.483856 0.775163 0.019 Uiso 1 1 calc R U . . .
N1 N 0.4007(3) 0.47333(18) 0.62168(17) 0.0160(7) Uani 1 1 d . . . . .
B1 B 0.4131(4) 0.4849(3) 0.6952(2) 0.0157(9) Uani 1 1 d . . . . .
P1 P 0.05381(9) 0.54575(6) 0.67805(5) 0.0162(2) Uani 1 1 d . . . . .
N2 N 0.1750(3) 0.5716(2) 0.47888(18) 0.0188(8) Uani 1 1 d . . . . .
C2 C 0.2308(4) 0.3992(2) 0.6995(2) 0.0188(8) Uani 1 1 d . . . . .
N3 N 0.1448(3) 0.4439(2) 0.48264(19) 0.0192(8) Uani 1 1 d . . . . .
C3 C 0.1966(4) 0.3227(2) 0.6975(2) 0.0249(10) Uani 1 1 d . . . . .
H3A H 0.224280 0.285166 0.731915 0.030 Uiso 1 1 calc R U . . .
H3B H 0.144367 0.305146 0.661648 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5397(4) 0.5603(3) 0.5571(3) 0.0291(10) Uani 1 1 d . . . . .
H6A H 0.592905 0.560781 0.516542 0.044 Uiso 1 1 calc R U . . .
H6B H 0.581407 0.577012 0.600042 0.044 Uiso 1 1 calc R U . . .
H6C H 0.475592 0.598094 0.548209 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4439(4) 0.4412(3) 0.4980(2) 0.0286(10) Uani 1 1 d . . . . .
H5A H 0.382326 0.477127 0.480593 0.043 Uiso 1 1 calc R U . . .
H5B H 0.412337 0.386574 0.505843 0.043 Uiso 1 1 calc R U . . .
H5C H 0.506360 0.438484 0.462766 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4915(4) 0.4743(3) 0.5674(2) 0.0197(9) Uani 1 1 d . . . . .
C8 C 0.5146(3) 0.5219(2) 0.74266(19) 0.0159(8) Uani 1 1 d . . . . .
C7 C 0.5910(4) 0.4188(3) 0.5915(2) 0.0282(10) Uani 1 1 d . . . . .
H7A H 0.561329 0.363700 0.599427 0.042 Uiso 1 1 calc R U . . .
H7B H 0.624138 0.439880 0.635790 0.042 Uiso 1 1 calc R U . . .
H7C H 0.651183 0.417452 0.554765 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5251(4) 0.6068(3) 0.7531(2) 0.0207(9) Uani 1 1 d . . . . .
C10 C 0.6026(4) 0.6378(3) 0.8029(2) 0.0239(10) Uani 1 1 d . . . . .
H10 H 0.608001 0.694987 0.809211 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6724(4) 0.5868(3) 0.8437(2) 0.0284(10) Uani 1 1 d . . . . .
C12 C 0.6633(3) 0.5039(3) 0.83295(19) 0.0260(8) Uani 1 1 d . . . . .
H12 H 0.711692 0.468299 0.859472 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5849(4) 0.4709(3) 0.7842(2) 0.0206(9) Uani 1 1 d . . . . .
C14 C 0.4498(5) 0.6656(3) 0.7124(3) 0.0286(10) Uani 1 1 d . . . . .
H14A H 0.498270 0.698167 0.680397 0.043 Uiso 1 1 calc R U . . .
H14B H 0.409640 0.701707 0.745730 0.043 Uiso 1 1 calc R U . . .
H14C H 0.392501 0.635288 0.684481 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7521(4) 0.6210(4) 0.8998(3) 0.0394(13) Uani 1 1 d . . . . .
H15A H 0.832527 0.606895 0.888299 0.059 Uiso 1 1 calc R U . . .
H15B H 0.731608 0.598054 0.946137 0.059 Uiso 1 1 calc R U . . .
H15C H 0.743945 0.680349 0.901352 0.059 Uiso 1 1 calc R U . . .
C16 C 0.5759(4) 0.3796(3) 0.7776(2) 0.0265(10) Uani 1 1 d . . . . .
H16A H 0.497041 0.364853 0.763042 0.040 Uiso 1 1 calc R U . . .
H16B H 0.593500 0.354405 0.823470 0.040 Uiso 1 1 calc R U . . .
H16C H 0.631313 0.360328 0.741863 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1071(4) 0.6337(3) 0.7343(2) 0.0244(9) Uani 1 1 d . . . . .
H17 H 0.179500 0.613512 0.757665 0.029 Uiso 1 1 calc R U . . .
C18 C 0.0321(5) 0.6663(3) 0.7944(3) 0.0386(12) Uani 1 1 d . . . . .
H18A H -0.037753 0.691579 0.774587 0.058 Uiso 1 1 calc R U . . .
H18B H 0.075975 0.706931 0.821433 0.058 Uiso 1 1 calc R U . . .
H18C H 0.009845 0.621477 0.825863 0.058 Uiso 1 1 calc R U . . .
C19 C 0.1461(5) 0.7051(3) 0.6870(3) 0.0339(11) Uani 1 1 d . . . . .
H19A H 0.193790 0.684353 0.647888 0.051 Uiso 1 1 calc R U . . .
H19B H 0.191481 0.743630 0.715294 0.051 Uiso 1 1 calc R U . . .
H19C H 0.077661 0.732670 0.667600 0.051 Uiso 1 1 calc R U . . .
C20 C -0.0354(3) 0.4883(3) 0.7437(2) 0.0245(9) Uani 1 1 d . . . . .
H20 H -0.097002 0.526562 0.760484 0.029 Uiso 1 1 calc R U . . .
C21 C 0.0290(4) 0.4593(3) 0.8102(2) 0.0312(11) Uani 1 1 d . . . . .
H21A H 0.073113 0.409976 0.799038 0.047 Uiso 1 1 calc R U . . .
H21B H -0.027109 0.447468 0.847888 0.047 Uiso 1 1 calc R U . . .
H21C H 0.082319 0.501993 0.826237 0.047 Uiso 1 1 calc R U . . .
C22 C -0.0984(4) 0.4164(3) 0.7091(3) 0.0300(10) Uani 1 1 d . . . . .
H22A H -0.152004 0.436682 0.672832 0.045 Uiso 1 1 calc R U . . .
H22B H -0.142033 0.386539 0.745425 0.045 Uiso 1 1 calc R U . . .
H22C H -0.041541 0.380025 0.687075 0.045 Uiso 1 1 calc R U . . .
C23 C -0.0608(4) 0.5936(3) 0.6208(2) 0.0232(9) Uani 1 1 d . . . . .
H23 H -0.023656 0.643474 0.600598 0.028 Uiso 1 1 calc R U . . .
C24 C -0.1694(4) 0.6242(3) 0.6592(3) 0.0322(11) Uani 1 1 d . . . . .
H24A H -0.220926 0.651006 0.625045 0.048 Uiso 1 1 calc R U . . .
H24B H -0.146975 0.663115 0.696185 0.048 Uiso 1 1 calc R U . . .
H24C H -0.209946 0.578112 0.680983 0.048 Uiso 1 1 calc R U . . .
C25 C -0.0981(4) 0.5430(3) 0.5561(2) 0.0302(10) Uani 1 1 d . . . . .
H25A H -0.142975 0.577208 0.523490 0.045 Uiso 1 1 calc R U . . .
H25B H -0.146068 0.497168 0.571843 0.045 Uiso 1 1 calc R U . . .
H25C H -0.029149 0.522267 0.531616 0.045 Uiso 1 1 calc R U . . .
C26 C 0.1143(4) 0.4695(3) 0.4146(2) 0.0246(10) Uani 1 1 d . . . . .
H26 H 0.084784 0.436499 0.377342 0.029 Uiso 1 1 calc R U . . .
C27 C 0.1347(4) 0.5489(3) 0.4120(2) 0.0235(10) Uani 1 1 d . . . . .
H27 H 0.123840 0.583564 0.372176 0.028 Uiso 1 1 calc R U . . .
C28 C 0.1804(3) 0.5068(3) 0.52387(18) 0.0153(7) Uani 1 1 d . . . . .
C29 C 0.1264(5) 0.7184(3) 0.4865(3) 0.0374(12) Uani 1 1 d . . . . .
H29A H 0.099145 0.720292 0.437229 0.056 Uiso 1 1 calc R U . . .
H29B H 0.158250 0.771556 0.499764 0.056 Uiso 1 1 calc R U . . .
H29C H 0.061480 0.704924 0.517918 0.056 Uiso 1 1 calc R U . . .
C30 C 0.2205(5) 0.6537(2) 0.4936(2) 0.0258(9) Uani 1 1 d . . . . .
H30 H 0.249990 0.654688 0.543505 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3217(4) 0.6732(3) 0.4440(3) 0.0315(11) Uani 1 1 d . . . . .
H31A H 0.293363 0.676856 0.395004 0.047 Uiso 1 1 calc R U . . .
H31B H 0.380044 0.629956 0.447255 0.047 Uiso 1 1 calc R U . . .
H31C H 0.356618 0.725158 0.457814 0.047 Uiso 1 1 calc R U . . .
C32 C 0.1436(4) 0.3572(3) 0.5048(2) 0.0256(10) Uani 1 1 d . . . . .
H32 H 0.191065 0.352010 0.549062 0.031 Uiso 1 1 calc R U . . .
C33 C 0.0194(5) 0.3303(3) 0.5219(3) 0.0388(13) Uani 1 1 d . . . . .
H33A H -0.029070 0.336083 0.479427 0.058 Uiso 1 1 calc R U . . .
H33B H -0.011960 0.364329 0.560080 0.058 Uiso 1 1 calc R U . . .
H33C H 0.019705 0.273266 0.537085 0.058 Uiso 1 1 calc R U . . .
C34 C 0.1980(5) 0.3038(3) 0.4480(3) 0.0366(12) Uani 1 1 d . . . . .
H34A H 0.145985 0.300697 0.406928 0.055 Uiso 1 1 calc R U . . .
H34B H 0.210650 0.249043 0.467113 0.055 Uiso 1 1 calc R U . . .
H34C H 0.272425 0.327162 0.433311 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C2 2.048(4) . ?
Rh1 C28 2.066(3) . ?
Rh1 N1 2.087(3) . ?
Rh1 C1 2.183(4) . ?
Rh1 P1 2.3058(12) . ?
Rh1 B1 2.520(4) . ?
C1 C2 1.387(6) . ?
C1 B1 1.571(6) . ?
C1 H1 0.9500 . ?
N1 B1 1.405(5) . ?
N1 C4 1.464(5) . ?
B1 C8 1.593(6) . ?
P1 C20 1.865(4) . ?
P1 C23 1.877(4) . ?
P1 C17 1.894(5) . ?
N2 C28 1.362(5) . ?
N2 C27 1.393(5) . ?
N2 C30 1.475(5) . ?
C2 C3 1.318(6) . ?
N3 C28 1.357(5) . ?
N3 C26 1.393(6) . ?
N3 C32 1.484(6) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C6 C4 1.530(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 C4 1.518(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 C7 1.535(6) . ?
C8 C13 1.404(6) . ?
C8 C9 1.414(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10 1.392(6) . ?
C9 C14 1.509(6) . ?
C10 C11 1.392(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(7) . ?
C11 C15 1.509(6) . ?
C12 C13 1.398(6) . ?
C12 H12 0.9500 . ?
C13 C16 1.509(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.522(6) . ?
C17 C19 1.541(7) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.531(6) . ?
C20 C22 1.532(7) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.531(6) . ?
C23 C25 1.538(6) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.327(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 C30 1.525(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.528(7) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.520(7) . ?
C32 C33 1.534(7) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C2 Rh1 C28 134.61(16) . . ?
C2 Rh1 N1 82.74(15) . . ?
C28 Rh1 N1 100.17(13) . . ?
C2 Rh1 C1 38.09(16) . . ?
C28 Rh1 C1 165.87(15) . . ?
N1 Rh1 C1 68.76(13) . . ?
C2 Rh1 P1 93.74(12) . . ?
C28 Rh1 P1 98.36(10) . . ?
N1 Rh1 P1 157.08(9) . . ?
C1 Rh1 P1 94.59(11) . . ?
C2 Rh1 B1 66.37(16) . . ?
C28 Rh1 B1 133.15(14) . . ?
N1 Rh1 B1 33.89(13) . . ?
C1 Rh1 B1 38.18(14) . . ?
P1 Rh1 B1 124.56(10) . . ?
C2 C1 B1 117.6(3) . . ?
C2 C1 Rh1 65.7(2) . . ?
B1 C1 Rh1 82.6(2) . . ?
C2 C1 H1 121.2 . . ?
B1 C1 H1 121.2 . . ?
Rh1 C1 H1 121.4 . . ?
B1 N1 C4 127.9(3) . . ?
B1 N1 Rh1 90.2(2) . . ?
C4 N1 Rh1 138.8(3) . . ?
N1 B1 C1 108.2(3) . . ?
N1 B1 C8 132.8(3) . . ?
C1 B1 C8 118.9(3) . . ?
N1 B1 Rh1 55.92(19) . . ?
C1 B1 Rh1 59.20(19) . . ?
C8 B1 Rh1 152.7(3) . . ?
C20 P1 C23 101.81(19) . . ?
C20 P1 C17 101.2(2) . . ?
C23 P1 C17 103.3(2) . . ?
C20 P1 Rh1 122.85(14) . . ?
C23 P1 Rh1 121.42(14) . . ?
C17 P1 Rh1 102.86(15) . . ?
C28 N2 C27 111.6(3) . . ?
C28 N2 C30 125.6(3) . . ?
C27 N2 C30 122.2(3) . . ?
C3 C2 C1 148.7(4) . . ?
C3 C2 Rh1 134.4(3) . . ?
C1 C2 Rh1 76.2(2) . . ?
C28 N3 C26 111.8(4) . . ?
C28 N3 C32 125.0(4) . . ?
C26 N3 C32 123.1(4) . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 H3B 120.0 . . ?
H3A C3 H3B 120.0 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C4 C5 109.8(3) . . ?
N1 C4 C6 111.0(3) . . ?
C5 C4 C6 110.7(4) . . ?
N1 C4 C7 108.7(3) . . ?
C5 C4 C7 108.2(4) . . ?
C6 C4 C7 108.3(4) . . ?
C13 C8 C9 117.6(4) . . ?
C13 C8 B1 120.6(3) . . ?
C9 C8 B1 121.1(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 C14 118.5(4) . . ?
C8 C9 C14 120.9(4) . . ?
C9 C10 C11 121.5(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 117.9(4) . . ?
C12 C11 C15 121.1(5) . . ?
C10 C11 C15 120.9(5) . . ?
C11 C12 C13 121.8(4) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C8 120.5(4) . . ?
C12 C13 C16 119.0(4) . . ?
C8 C13 C16 120.5(4) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 109.1(4) . . ?
C18 C17 P1 120.0(3) . . ?
C19 C17 P1 110.6(3) . . ?
C18 C17 H17 105.3 . . ?
C19 C17 H17 105.3 . . ?
P1 C17 H17 105.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 109.7(4) . . ?
C21 C20 P1 115.6(3) . . ?
C22 C20 P1 111.7(3) . . ?
C21 C20 H20 106.4 . . ?
C22 C20 H20 106.4 . . ?
P1 C20 H20 106.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 108.8(4) . . ?
C24 C23 P1 116.3(3) . . ?
C25 C23 P1 115.2(3) . . ?
C24 C23 H23 105.1 . . ?
C25 C23 H23 105.1 . . ?
P1 C23 H23 105.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N3 106.7(4) . . ?
C27 C26 H26 126.7 . . ?
N3 C26 H26 126.7 . . ?
C26 C27 N2 106.8(4) . . ?
C26 C27 H27 126.6 . . ?
N2 C27 H27 126.6 . . ?
N3 C28 N2 103.1(3) . . ?
N3 C28 Rh1 123.5(3) . . ?
N2 C28 Rh1 133.4(3) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 C29 111.6(4) . . ?
N2 C30 C31 110.4(4) . . ?
C29 C30 C31 110.1(4) . . ?
N2 C30 H30 108.2 . . ?
C29 C30 H30 108.2 . . ?
C31 C30 H30 108.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C34 110.6(4) . . ?
N3 C32 C33 110.1(4) . . ?
C34 C32 C33 111.5(4) . . ?
N3 C32 H32 108.2 . . ?
C34 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 B1 C1 -167.6(3) . . . . ?
Rh1 N1 B1 C1 29.2(3) . . . . ?
C4 N1 B1 C8 16.5(7) . . . . ?
Rh1 N1 B1 C8 -146.7(4) . . . . ?
C4 N1 B1 Rh1 163.2(4) . . . . ?
C2 C1 B1 N1 29.5(5) . . . . ?
Rh1 C1 B1 N1 -28.0(3) . . . . ?
C2 C1 B1 C8 -153.9(4) . . . . ?
Rh1 C1 B1 C8 148.5(3) . . . . ?
C2 C1 B1 Rh1 57.6(3) . . . . ?
B1 C1 C2 C3 103.0(8) . . . . ?
Rh1 C1 C2 C3 169.7(8) . . . . ?
B1 C1 C2 Rh1 -66.7(3) . . . . ?
B1 N1 C4 C5 167.7(4) . . . . ?
Rh1 N1 C4 C5 -38.4(5) . . . . ?
B1 N1 C4 C6 -69.5(5) . . . . ?
Rh1 N1 C4 C6 84.4(5) . . . . ?
B1 N1 C4 C7 49.6(5) . . . . ?
Rh1 N1 C4 C7 -156.5(3) . . . . ?
N1 B1 C8 C13 -106.7(5) . . . . ?
C1 B1 C8 C13 77.8(5) . . . . ?
Rh1 B1 C8 C13 156.0(5) . . . . ?
N1 B1 C8 C9 83.4(6) . . . . ?
C1 B1 C8 C9 -92.1(5) . . . . ?
Rh1 B1 C8 C9 -13.9(8) . . . . ?
C13 C8 C9 C10 0.0(6) . . . . ?
B1 C8 C9 C10 170.2(4) . . . . ?
C13 C8 C9 C14 -177.9(4) . . . . ?
B1 C8 C9 C14 -7.7(6) . . . . ?
C8 C9 C10 C11 0.3(7) . . . . ?
C14 C9 C10 C11 178.3(4) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C9 C10 C11 C15 -177.2(4) . . . . ?
C10 C11 C12 C13 -1.6(6) . . . . ?
C15 C11 C12 C13 176.1(4) . . . . ?
C11 C12 C13 C8 1.9(6) . . . . ?
C11 C12 C13 C16 -177.3(4) . . . . ?
C9 C8 C13 C12 -1.0(6) . . . . ?
B1 C8 C13 C12 -171.3(3) . . . . ?
C9 C8 C13 C16 178.1(4) . . . . ?
B1 C8 C13 C16 7.9(6) . . . . ?
C20 P1 C17 C18 -31.4(4) . . . . ?
C23 P1 C17 C18 73.8(4) . . . . ?
Rh1 P1 C17 C18 -159.1(4) . . . . ?
C20 P1 C17 C19 -159.8(3) . . . . ?
C23 P1 C17 C19 -54.7(4) . . . . ?
Rh1 P1 C17 C19 72.4(3) . . . . ?
C23 P1 C20 C21 -164.9(3) . . . . ?
C17 P1 C20 C21 -58.6(4) . . . . ?
Rh1 P1 C20 C21 54.9(4) . . . . ?
C23 P1 C20 C22 68.7(3) . . . . ?
C17 P1 C20 C22 175.0(3) . . . . ?
Rh1 P1 C20 C22 -71.6(3) . . . . ?
C20 P1 C23 C24 38.4(4) . . . . ?
C17 P1 C23 C24 -66.3(4) . . . . ?
Rh1 P1 C23 C24 179.4(3) . . . . ?
C20 P1 C23 C25 -90.7(3) . . . . ?
C17 P1 C23 C25 164.7(3) . . . . ?
Rh1 P1 C23 C25 50.3(4) . . . . ?
C28 N3 C26 C27 2.1(6) . . . . ?
C32 N3 C26 C27 -174.8(4) . . . . ?
N3 C26 C27 N2 -1.3(6) . . . . ?
C28 N2 C27 C26 0.1(5) . . . . ?
C30 N2 C27 C26 172.2(4) . . . . ?
C26 N3 C28 N2 -2.0(5) . . . . ?
C32 N3 C28 N2 174.9(4) . . . . ?
C26 N3 C28 Rh1 176.0(3) . . . . ?
C32 N3 C28 Rh1 -7.1(6) . . . . ?
C27 N2 C28 N3 1.2(4) . . . . ?
C30 N2 C28 N3 -170.6(4) . . . . ?
C27 N2 C28 Rh1 -176.5(3) . . . . ?
C30 N2 C28 Rh1 11.7(6) . . . . ?
C28 N2 C30 C29 -123.5(4) . . . . ?
C27 N2 C30 C29 65.5(5) . . . . ?
C28 N2 C30 C31 113.7(4) . . . . ?
C27 N2 C30 C31 -57.3(6) . . . . ?
C28 N3 C32 C34 -132.4(4) . . . . ?
C26 N3 C32 C34 44.2(6) . . . . ?
C28 N3 C32 C33 103.9(5) . . . . ?
C26 N3 C32 C33 -79.5(5) . . . . ?

_refine_diff_density_max         1.390
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_test_a_CCDC24
_database_code_depnum_ccdc_archive 'CCDC 1997165'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H51 B Cl N P Rh'
_chemical_formula_sum            'C28 H51 B Cl N P Rh'
_chemical_formula_weight         581.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   21.577(5)
_cell_length_b                   8.0109(19)
_cell_length_c                   34.845(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6023(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.07
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    0.725
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 2.00 -1.00 0.0290
1.00 1.00 1.00 0.0230
0.00 0.00 1.00 0.0140
0.00 0.00 -1.00 0.0600
-1.00 2.00 -1.00 0.0240
-1.00 1.00 0.00 0.0330
-1.00 0.00 2.00 0.0460
1.00 0.00 -2.00 0.0540
1.00 2.00 -2.00 0.0360
1.00 2.00 1.00 0.0280
0.00 -1.00 0.00 0.0330
0.00 1.00 0.00 0.0310
-1.00 -2.00 -2.00 0.0520
0.00 -1.00 -1.00 0.0520
0.00 1.00 1.00 0.0250

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            122323
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.338
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13278
_reflns_number_gt                11104
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. Refined as a 2-component inversion 
twin. 
All Hydrogen atoms except H2, H4, H30 and H32 were assigned to idealised positions.
The coordinates of H2, H4, H30 and H32 were refined freely. 
BUMP instruction was used to avoid short intramolecular H-H contacts.
The structure was refined using TWIN keyword.
The BASF parameter was refined to 12.6%. 
The four most disagreeable reflections were omitted.


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+27.7732P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.13(6)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         13278
_refine_ls_number_parameters     634
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.119
_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 0.47538(3) 0.61209(9) 0.37558(2) 0.02151(15) Uani 1 1 d . . . . .
C1 C 0.4766(4) 0.8660(14) 0.3957(3) 0.029(2) Uani 1 1 d . . . . .
H1A H 0.501286 0.889022 0.419076 0.035 Uiso 1 1 calc R U . . .
H1AB H 0.479492 0.954489 0.375985 0.035 Uiso 1 1 calc R U . . .
B1 B 0.3467(5) 0.5336(16) 0.4153(3) 0.021(2) Uani 1 1 d . . . . .
N1 N 0.3493(3) 0.3677(9) 0.4064(2) 0.0227(17) Uani 1 1 d . . . . .
H1 H 0.387391 0.335734 0.401060 0.027 Uiso 1 1 calc R U . . .
Cl1 Cl 0.49965(11) 0.3223(3) 0.36636(7) 0.0292(5) Uani 1 1 d . . . . .
P1 P 0.50271(11) 0.6825(4) 0.31362(8) 0.0334(6) Uani 1 1 d . . . . .
Rh2 Rh 0.26904(3) 0.11702(9) 0.62001(2) 0.02256(15) Uani 1 1 d . . . . .
C2 C 0.4173(4) 0.7919(12) 0.4013(3) 0.0237(19) Uani 1 1 d . . . . .
H2 H 0.388(5) 0.820(13) 0.384(3) 0.032 Uiso 1 1 d . U . . .
B2 B 0.3989(5) 0.0416(16) 0.5794(3) 0.022(2) Uani 1 1 d . . . . .
N2 N 0.3949(3) -0.1267(9) 0.5881(2) 0.0224(16) Uani 1 1 d . . . . .
H2A H 0.356611 -0.157769 0.593169 0.027 Uiso 1 1 calc R U . . .
Cl2 Cl 0.24668(13) -0.1650(3) 0.63148(8) 0.0379(6) Uani 1 1 d . . . . .
P2 P 0.24134(11) 0.1988(4) 0.68120(8) 0.0363(6) Uani 1 1 d . . . . .
C9 C 0.3226(4) 0.1005(13) 0.4338(3) 0.029(2) Uani 1 1 d . . . . .
H9A H 0.295060 0.003693 0.431832 0.044 Uiso 1 1 calc R U . . .
H9B H 0.318421 0.150698 0.459361 0.044 Uiso 1 1 calc R U . . .
H9C H 0.365613 0.064747 0.429953 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3118(5) 0.1542(13) 0.3632(3) 0.035(2) Uani 1 1 d . . . . .
H8A H 0.295666 0.233172 0.344158 0.052 Uiso 1 1 calc R U . . .
H8B H 0.288433 0.049559 0.361689 0.052 Uiso 1 1 calc R U . . .
H8C H 0.355692 0.132084 0.357853 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3052(4) 0.2287(12) 0.4033(3) 0.025(2) Uani 1 1 d . . . . .
C6 C 0.5782(4) 0.5924(12) 0.4496(3) 0.027(2) Uani 1 1 d . . . . .
H6A H 0.582210 0.471953 0.445360 0.041 Uiso 1 1 calc R U . . .
H6B H 0.608234 0.628083 0.469049 0.041 Uiso 1 1 calc R U . . .
H6C H 0.586082 0.651906 0.425562 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5123(4) 0.6318(12) 0.4636(3) 0.0250(19) Uani 1 1 d . . . . .
H5A H 0.507388 0.587903 0.490018 0.030 Uiso 1 1 calc R U . . .
H5AB H 0.507130 0.754472 0.464764 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4614(4) 0.5587(12) 0.4384(3) 0.0234(19) Uani 1 1 d . . . . .
H4 H 0.454(4) 0.422(13) 0.440(2) 0.032 Uiso 1 1 d . U . . .
C3 C 0.4100(4) 0.6349(11) 0.4214(3) 0.0200(18) Uani 1 1 d . . . . .
C10 C 0.2381(4) 0.2814(12) 0.4101(4) 0.035(3) Uani 1 1 d . . . . .
H10A H 0.225548 0.361317 0.390267 0.052 Uiso 1 1 calc R U . . .
H10B H 0.234407 0.333663 0.435420 0.052 Uiso 1 1 calc R U . . .
H10C H 0.211154 0.182958 0.408934 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2504(4) 0.6954(11) 0.3886(3) 0.023(2) Uani 1 1 d . . . . .
C12 C 0.1955(4) 0.7852(12) 0.3936(3) 0.026(2) Uani 1 1 d . . . . .
H12 H 0.173727 0.823131 0.371565 0.031 Uiso 1 1 calc R U . . .
C13 C 0.1717(4) 0.8210(11) 0.4297(3) 0.025(2) Uani 1 1 d . . . . .
C14 C 0.2056(4) 0.7639(11) 0.4614(3) 0.0231(19) Uani 1 1 d . . . . .
H14 H 0.190637 0.786152 0.486481 0.028 Uiso 1 1 calc R U . . .
C17 C 0.2725(5) 0.6625(15) 0.3482(3) 0.033(3) Uani 1 1 d . . . . .
H17A H 0.246050 0.577853 0.336274 0.049 Uiso 1 1 calc R U . . .
H17B H 0.315400 0.622295 0.348949 0.049 Uiso 1 1 calc R U . . .
H17C H 0.270502 0.766010 0.333307 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2832(4) 0.6400(11) 0.4206(3) 0.0224(19) Uani 1 1 d . . . . .
C15 C 0.2608(4) 0.6752(12) 0.4570(3) 0.023(2) Uani 1 1 d . . . . .
C19 C 0.2952(4) 0.6195(14) 0.4926(3) 0.032(2) Uani 1 1 d . . . . .
H19A H 0.312646 0.508040 0.488384 0.048 Uiso 1 1 calc R U . . .
H19B H 0.266477 0.615918 0.514400 0.048 Uiso 1 1 calc R U . . .
H19C H 0.328727 0.698373 0.498152 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1121(4) 0.9166(13) 0.4348(4) 0.036(3) Uani 1 1 d . . . . .
H18A H 0.117071 1.029802 0.424657 0.053 Uiso 1 1 calc R U . . .
H18B H 0.101689 0.922371 0.462188 0.053 Uiso 1 1 calc R U . . .
H18C H 0.078656 0.859668 0.420980 0.053 Uiso 1 1 calc R U . . .
C20 C 0.4791(5) 0.5151(17) 0.2799(4) 0.039(3) Uani 1 1 d . . . . .
H20 H 0.505077 0.416682 0.287205 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4120(5) 0.4586(18) 0.2868(4) 0.041(3) Uani 1 1 d . . . . .
H21A H 0.383772 0.552035 0.281768 0.062 Uiso 1 1 calc R U . . .
H21B H 0.407270 0.421813 0.313411 0.062 Uiso 1 1 calc R U . . .
H21C H 0.402073 0.366031 0.269429 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4914(6) 0.541(2) 0.2371(3) 0.059(4) Uani 1 1 d . . . . .
H22A H 0.487231 0.433867 0.223630 0.088 Uiso 1 1 calc R U . . .
H22B H 0.533521 0.583977 0.233462 0.088 Uiso 1 1 calc R U . . .
H22C H 0.461445 0.620701 0.226684 0.088 Uiso 1 1 calc R U . . .
C23 C 0.4731(5) 0.8892(19) 0.2958(4) 0.050(3) Uani 1 1 d . . . . .
H23 H 0.480249 0.968111 0.317577 0.060 Uiso 1 1 calc R U . . .
C24 C 0.4043(5) 0.8880(18) 0.2903(4) 0.052(3) Uani 1 1 d . . . . .
H24A H 0.389252 1.002938 0.287901 0.078 Uiso 1 1 calc R U . . .
H24B H 0.384536 0.834432 0.312396 0.078 Uiso 1 1 calc R U . . .
H24C H 0.394071 0.825765 0.266894 0.078 Uiso 1 1 calc R U . . .
C25 C 0.5051(8) 0.970(2) 0.2618(5) 0.060(4) Uani 1 1 d . . . . .
H25A H 0.502943 0.894722 0.239671 0.090 Uiso 1 1 calc R U . . .
H25B H 0.548553 0.991419 0.268261 0.090 Uiso 1 1 calc R U . . .
H25C H 0.484398 1.075258 0.255631 0.090 Uiso 1 1 calc R U . . .
C26 C 0.5875(5) 0.7063(18) 0.3071(3) 0.044(3) Uani 1 1 d . . . . .
H26 H 0.595365 0.742092 0.280072 0.053 Uiso 1 1 calc R U . . .
C27 C 0.6113(5) 0.8463(18) 0.3343(4) 0.049(3) Uani 1 1 d . . . . .
H27A H 0.655354 0.866550 0.329353 0.074 Uiso 1 1 calc R U . . .
H27B H 0.605645 0.811598 0.361009 0.074 Uiso 1 1 calc R U . . .
H27C H 0.587788 0.948932 0.329543 0.074 Uiso 1 1 calc R U . . .
C28 C 0.6217(5) 0.544(2) 0.3139(4) 0.055(4) Uani 1 1 d . . . . .
H28A H 0.604851 0.457406 0.296934 0.083 Uiso 1 1 calc R U . . .
H28B H 0.616506 0.509555 0.340677 0.083 Uiso 1 1 calc R U . . .
H28C H 0.665864 0.559502 0.308378 0.083 Uiso 1 1 calc R U . . .
C29 C 0.2670(4) 0.3679(12) 0.5985(3) 0.027(2) Uani 1 1 d . . . . .
H29A H 0.241556 0.388320 0.575362 0.032 Uiso 1 1 calc R U . . .
H29B H 0.264542 0.458426 0.617831 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3259(4) 0.2935(11) 0.5928(3) 0.0242(19) Uani 1 1 d . . . . .
H30 H 0.365(5) 0.341(13) 0.612(3) 0.033 Uiso 1 1 d . U . . .
C31 C 0.3344(4) 0.1345(11) 0.5737(3) 0.0196(17) Uani 1 1 d . . . . .
C32 C 0.2818(4) 0.0574(13) 0.5563(3) 0.0225(19) Uani 1 1 d . . . . .
H32 H 0.281(5) -0.052(13) 0.548(2) 0.030 Uiso 1 1 d . U . . .
C33 C 0.2308(4) 0.1281(12) 0.5317(3) 0.0276(19) Uani 1 1 d . . . . .
H33A H 0.236154 0.086334 0.505162 0.033 Uiso 1 1 calc R U . . .
H33B H 0.235058 0.251110 0.531002 0.033 Uiso 1 1 calc R U . . .
C34 C 0.1654(4) 0.0843(15) 0.5454(3) 0.034(2) Uani 1 1 d . . . . .
H34A H 0.134997 0.127882 0.527077 0.051 Uiso 1 1 calc R U . . .
H34B H 0.158212 0.134256 0.570671 0.051 Uiso 1 1 calc R U . . .
H34C H 0.161217 -0.037241 0.547191 0.051 Uiso 1 1 calc R U . . .
C35 C 0.4401(4) -0.2693(11) 0.5911(3) 0.0236(19) Uani 1 1 d . . . . .
C36 C 0.5074(4) -0.2175(11) 0.5849(3) 0.031(2) Uani 1 1 d . . . . .
H36A H 0.512678 -0.177385 0.558516 0.047 Uiso 1 1 calc R U . . .
H36B H 0.534573 -0.313690 0.589233 0.047 Uiso 1 1 calc R U . . .
H36C H 0.518214 -0.128121 0.602893 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4218(4) -0.3949(11) 0.5604(3) 0.0234(19) Uani 1 1 d . . . . .
H37A H 0.427424 -0.344855 0.535010 0.035 Uiso 1 1 calc R U . . .
H37B H 0.378198 -0.426157 0.563833 0.035 Uiso 1 1 calc R U . . .
H37C H 0.447867 -0.494488 0.562680 0.035 Uiso 1 1 calc R U . . .
C38 C 0.4333(5) -0.3457(12) 0.6310(3) 0.031(2) Uani 1 1 d . . . . .
H38A H 0.390371 -0.381791 0.634897 0.046 Uiso 1 1 calc R U . . .
H38B H 0.444224 -0.262332 0.650485 0.046 Uiso 1 1 calc R U . . .
H38C H 0.461034 -0.442099 0.633371 0.046 Uiso 1 1 calc R U . . .
C39 C 0.4602(4) 0.1423(10) 0.5737(3) 0.0207(18) Uani 1 1 d . . . . .
C40 C 0.4938(4) 0.2009(12) 0.6058(3) 0.024(2) Uani 1 1 d . . . . .
C41 C 0.5494(4) 0.2891(11) 0.6004(3) 0.026(2) Uani 1 1 d . . . . .
H41 H 0.571996 0.326284 0.622129 0.031 Uiso 1 1 calc R U . . .
C42 C 0.5718(4) 0.3230(11) 0.5641(3) 0.026(2) Uani 1 1 d . . . . .
C43 C 0.5386(4) 0.2660(11) 0.5325(3) 0.0241(19) Uani 1 1 d . . . . .
H43 H 0.553887 0.287737 0.507396 0.029 Uiso 1 1 calc R U . . .
C44 C 0.4833(4) 0.1775(12) 0.5367(3) 0.0214(19) Uani 1 1 d . . . . .
C45 C 0.4714(5) 0.1622(14) 0.6463(3) 0.028(2) Uani 1 1 d . . . . .
H45A H 0.426426 0.179000 0.647716 0.041 Uiso 1 1 calc R U . . .
H45B H 0.492011 0.236617 0.664581 0.041 Uiso 1 1 calc R U . . .
H45C H 0.481178 0.045950 0.652630 0.041 Uiso 1 1 calc R U . . .
C46 C 0.6320(4) 0.4168(13) 0.5589(4) 0.034(2) Uani 1 1 d . . . . .
H46A H 0.640221 0.431890 0.531436 0.051 Uiso 1 1 calc R U . . .
H46B H 0.665900 0.353213 0.570542 0.051 Uiso 1 1 calc R U . . .
H46C H 0.628880 0.526286 0.571298 0.051 Uiso 1 1 calc R U . . .
C47 C 0.4476(4) 0.1213(14) 0.5018(3) 0.030(2) Uani 1 1 d . . . . .
H47A H 0.470748 0.150837 0.478574 0.045 Uiso 1 1 calc R U . . .
H47B H 0.407057 0.176379 0.501363 0.045 Uiso 1 1 calc R U . . .
H47C H 0.441806 0.000000 0.502773 0.045 Uiso 1 1 calc R U . . .
C48 C 0.2677(4) 0.4127(17) 0.6966(3) 0.038(3) Uani 1 1 d . . . . .
H48 H 0.259181 0.487218 0.674232 0.046 Uiso 1 1 calc R U . . .
C49 C 0.3387(5) 0.4157(16) 0.7018(3) 0.041(3) Uani 1 1 d . . . . .
H49A H 0.358368 0.360229 0.679842 0.062 Uiso 1 1 calc R U . . .
H49B H 0.349808 0.357035 0.725456 0.062 Uiso 1 1 calc R U . . .
H49C H 0.352983 0.531595 0.703210 0.062 Uiso 1 1 calc R U . . .
C50 C 0.2363(7) 0.496(2) 0.7306(6) 0.063(5) Uani 1 1 d . . . . .
H50A H 0.255395 0.605088 0.735262 0.095 Uiso 1 1 calc R U . . .
H50B H 0.241225 0.425678 0.753456 0.095 Uiso 1 1 calc R U . . .
H50C H 0.192150 0.510590 0.725089 0.095 Uiso 1 1 calc R U . . .
C51 C 0.2631(6) 0.0417(19) 0.7172(4) 0.043(3) Uani 1 1 d . . . . .
H51 H 0.237339 -0.059264 0.711692 0.052 Uiso 1 1 calc R U . . .
C52 C 0.3310(7) -0.0133(16) 0.7131(5) 0.051(4) Uani 1 1 d . . . . .
H52A H 0.340029 -0.036824 0.686073 0.077 Uiso 1 1 calc R U . . .
H52B H 0.338032 -0.114266 0.728391 0.077 Uiso 1 1 calc R U . . .
H52C H 0.358312 0.076019 0.722241 0.077 Uiso 1 1 calc R U . . .
C53 C 0.2500(7) 0.089(2) 0.7594(4) 0.071(5) Uani 1 1 d . . . . .
H53A H 0.278272 0.178785 0.767216 0.106 Uiso 1 1 calc R U . . .
H53B H 0.256464 -0.008472 0.775794 0.106 Uiso 1 1 calc R U . . .
H53C H 0.207108 0.127663 0.761807 0.106 Uiso 1 1 calc R U . . .
C54 C 0.1559(5) 0.2208(19) 0.6863(3) 0.050(3) Uani 1 1 d . . . . .
H54 H 0.146755 0.255793 0.713273 0.060 Uiso 1 1 calc R U . . .
C55 C 0.1305(6) 0.352(2) 0.6598(4) 0.063(4) Uani 1 1 d . . . . .
H55A H 0.139202 0.320530 0.633140 0.095 Uiso 1 1 calc R U . . .
H55B H 0.150206 0.459481 0.665426 0.095 Uiso 1 1 calc R U . . .
H55C H 0.085639 0.361550 0.663475 0.095 Uiso 1 1 calc R U . . .
C56 C 0.1228(6) 0.052(2) 0.6789(5) 0.068(5) Uani 1 1 d . . . . .
H56A H 0.130533 0.016094 0.652397 0.103 Uiso 1 1 calc R U . . .
H56B H 0.078104 0.065128 0.682863 0.103 Uiso 1 1 calc R U . . .
H56C H 0.138854 -0.032549 0.696643 0.103 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C2 2.110(9) . ?
Rh1 C3 2.137(8) . ?
Rh1 C1 2.152(11) . ?
Rh1 C4 2.250(10) . ?
Rh1 P1 2.308(3) . ?
Rh1 Cl1 2.401(2) . ?
C1 C2 1.424(12) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
B1 N1 1.367(14) . ?
B1 C3 1.603(13) . ?
B1 C16 1.625(14) . ?
N1 C7 1.468(11) . ?
N1 H1 0.8800 . ?
P1 C20 1.853(14) . ?
P1 C26 1.854(10) . ?
P1 C23 1.880(14) . ?
Rh2 C30 2.098(9) . ?
Rh2 C29 2.145(10) . ?
Rh2 C31 2.148(9) . ?
Rh2 C32 2.286(10) . ?
Rh2 P2 2.309(3) . ?
Rh2 Cl2 2.344(3) . ?
C2 C3 1.448(13) . ?
C2 H2 0.90(10) . ?
B2 N2 1.385(13) . ?
B2 C39 1.561(14) . ?
B2 C31 1.592(13) . ?
N2 C35 1.506(11) . ?
N2 H2A 0.8800 . ?
P2 C51 1.838(15) . ?
P2 C54 1.862(11) . ?
P2 C48 1.884(13) . ?
C9 C7 1.525(14) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 C7 1.529(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 C10 1.528(13) . ?
C6 C5 1.535(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 C4 1.525(13) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C4 C3 1.396(13) . ?
C4 H4 1.10(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.394(13) . ?
C11 C12 1.397(13) . ?
C11 C17 1.506(15) . ?
C12 C13 1.391(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(13) . ?
C13 C18 1.507(12) . ?
C14 C15 1.395(13) . ?
C14 H14 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 C15 1.386(14) . ?
C15 C19 1.514(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C22 1.530(19) . ?
C20 C21 1.537(16) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.498(15) . ?
C23 C25 1.513(19) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.513(18) . ?
C26 C27 1.554(18) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.419(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.449(13) . ?
C30 H30 1.13(10) . ?
C31 C32 1.425(12) . ?
C32 C33 1.506(13) . ?
C32 H32 0.92(11) . ?
C33 C34 1.530(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.521(13) . ?
C35 C38 1.526(13) . ?
C35 C36 1.527(13) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.410(14) . ?
C39 C40 1.415(13) . ?
C40 C41 1.404(12) . ?
C40 C45 1.524(15) . ?
C41 C42 1.382(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.391(14) . ?
C42 C46 1.511(12) . ?
C43 C44 1.396(12) . ?
C43 H43 0.9500 . ?
C44 C47 1.508(13) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.518(19) . ?
C48 C49 1.541(14) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.537(19) . ?
C51 C53 1.54(2) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.50(2) . ?
C54 C56 1.55(2) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
C2 Rh1 C3 39.9(3) . . ?
C2 Rh1 C1 39.0(3) . . ?
C3 Rh1 C1 71.5(3) . . ?
C2 Rh1 C4 68.7(4) . . ?
C3 Rh1 C4 37.0(3) . . ?
C1 Rh1 C4 82.2(4) . . ?
C2 Rh1 P1 112.5(3) . . ?
C3 Rh1 P1 147.8(2) . . ?
C1 Rh1 P1 94.1(3) . . ?
C4 Rh1 P1 172.1(2) . . ?
C2 Rh1 Cl1 147.8(3) . . ?
C3 Rh1 Cl1 109.0(2) . . ?
C1 Rh1 Cl1 162.7(3) . . ?
C4 Rh1 Cl1 88.6(3) . . ?
P1 Rh1 Cl1 93.19(10) . . ?
C2 C1 Rh1 68.9(6) . . ?
C2 C1 H1A 116.8 . . ?
Rh1 C1 H1A 116.8 . . ?
C2 C1 H1AB 116.8 . . ?
Rh1 C1 H1AB 116.8 . . ?
H1A C1 H1AB 113.8 . . ?
N1 B1 C3 119.2(9) . . ?
N1 B1 C16 124.8(8) . . ?
C3 B1 C16 116.0(9) . . ?
B1 N1 C7 136.7(8) . . ?
B1 N1 H1 111.7 . . ?
C7 N1 H1 111.7 . . ?
C20 P1 C26 105.5(6) . . ?
C20 P1 C23 109.5(6) . . ?
C26 P1 C23 101.8(6) . . ?
C20 P1 Rh1 110.2(5) . . ?
C26 P1 Rh1 113.0(4) . . ?
C23 P1 Rh1 116.0(4) . . ?
C30 Rh2 C29 39.0(3) . . ?
C30 Rh2 C31 39.9(3) . . ?
C29 Rh2 C31 72.0(3) . . ?
C30 Rh2 C32 68.4(3) . . ?
C29 Rh2 C32 81.9(4) . . ?
C31 Rh2 C32 37.3(3) . . ?
C30 Rh2 P2 112.2(3) . . ?
C29 Rh2 P2 92.9(3) . . ?
C31 Rh2 P2 147.7(2) . . ?
C32 Rh2 P2 170.6(3) . . ?
C30 Rh2 Cl2 147.8(3) . . ?
C29 Rh2 Cl2 163.4(3) . . ?
C31 Rh2 Cl2 109.0(3) . . ?
C32 Rh2 Cl2 89.4(3) . . ?
P2 Rh2 Cl2 93.59(11) . . ?
C1 C2 C3 121.6(8) . . ?
C1 C2 Rh1 72.1(6) . . ?
C3 C2 Rh1 71.1(5) . . ?
C1 C2 H2 115(7) . . ?
C3 C2 H2 118(7) . . ?
Rh1 C2 H2 107(7) . . ?
N2 B2 C39 125.8(9) . . ?
N2 B2 C31 115.3(8) . . ?
C39 B2 C31 118.9(9) . . ?
B2 N2 C35 135.5(8) . . ?
B2 N2 H2A 112.3 . . ?
C35 N2 H2A 112.3 . . ?
C51 P2 C54 104.7(6) . . ?
C51 P2 C48 110.5(6) . . ?
C54 P2 C48 100.7(6) . . ?
C51 P2 Rh2 111.7(5) . . ?
C54 P2 Rh2 111.8(4) . . ?
C48 P2 Rh2 116.3(4) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C7 C9 107.5(7) . . ?
N1 C7 C10 113.2(8) . . ?
C9 C7 C10 108.2(8) . . ?
N1 C7 C8 107.5(8) . . ?
C9 C7 C8 110.7(8) . . ?
C10 C7 C8 109.7(9) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 C6 113.9(8) . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5AB 108.8 . . ?
C6 C5 H5AB 108.8 . . ?
H5A C5 H5AB 107.7 . . ?
C3 C4 C5 130.5(9) . . ?
C3 C4 Rh1 67.1(5) . . ?
C5 C4 Rh1 113.0(6) . . ?
C3 C4 H4 110(3) . . ?
C5 C4 H4 117(3) . . ?
Rh1 C4 H4 104(5) . . ?
C4 C3 C2 120.0(8) . . ?
C4 C3 B1 120.8(8) . . ?
C2 C3 B1 117.8(8) . . ?
C4 C3 Rh1 75.9(5) . . ?
C2 C3 Rh1 69.0(5) . . ?
B1 C3 Rh1 114.8(6) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 119.5(9) . . ?
C16 C11 C17 122.0(9) . . ?
C12 C11 C17 118.4(9) . . ?
C13 C12 C11 122.3(9) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 116.8(8) . . ?
C12 C13 C18 121.8(9) . . ?
C14 C13 C18 121.3(9) . . ?
C15 C14 C13 121.8(9) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 C11 119.5(9) . . ?
C15 C16 B1 120.3(9) . . ?
C11 C16 B1 120.2(9) . . ?
C16 C15 C14 120.0(9) . . ?
C16 C15 C19 121.3(9) . . ?
C14 C15 C19 118.7(9) . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C20 C21 110.7(11) . . ?
C22 C20 P1 118.3(10) . . ?
C21 C20 P1 112.0(9) . . ?
C22 C20 H20 104.8 . . ?
C21 C20 H20 104.8 . . ?
P1 C20 H20 104.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 110.7(11) . . ?
C24 C23 P1 111.9(10) . . ?
C25 C23 P1 118.6(10) . . ?
C24 C23 H23 104.7 . . ?
C25 C23 H23 104.7 . . ?
P1 C23 H23 104.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 111.4(10) . . ?
C28 C26 P1 111.9(9) . . ?
C27 C26 P1 109.0(8) . . ?
C28 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
P1 C26 H26 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Rh2 68.7(5) . . ?
C30 C29 H29A 116.8 . . ?
Rh2 C29 H29A 116.8 . . ?
C30 C29 H29B 116.8 . . ?
Rh2 C29 H29B 116.8 . . ?
H29A C29 H29B 113.8 . . ?
C29 C30 C31 123.2(8) . . ?
C29 C30 Rh2 72.2(5) . . ?
C31 C30 Rh2 71.9(5) . . ?
C29 C30 H30 116(5) . . ?
C31 C30 H30 118(5) . . ?
Rh2 C30 H30 113(5) . . ?
C32 C31 C30 118.4(8) . . ?
C32 C31 B2 123.1(9) . . ?
C30 C31 B2 117.6(8) . . ?
C32 C31 Rh2 76.6(5) . . ?
C30 C31 Rh2 68.2(5) . . ?
B2 C31 Rh2 116.7(6) . . ?
C31 C32 C33 131.3(9) . . ?
C31 C32 Rh2 66.1(5) . . ?
C33 C32 Rh2 112.7(7) . . ?
C31 C32 H32 124(5) . . ?
C33 C32 H32 99(3) . . ?
Rh2 C32 H32 120(5) . . ?
C32 C33 C34 114.2(8) . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 C37 106.6(7) . . ?
N2 C35 C38 107.8(8) . . ?
C37 C35 C38 110.5(8) . . ?
N2 C35 C36 113.6(7) . . ?
C37 C35 C36 109.0(8) . . ?
C38 C35 C36 109.3(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 118.4(8) . . ?
C44 C39 B2 121.3(8) . . ?
C40 C39 B2 120.3(9) . . ?
C41 C40 C39 119.9(9) . . ?
C41 C40 C45 119.9(8) . . ?
C39 C40 C45 120.1(8) . . ?
C42 C41 C40 121.5(9) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 118.6(8) . . ?
C41 C42 C46 120.6(9) . . ?
C43 C42 C46 120.8(10) . . ?
C42 C43 C44 121.6(9) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C39 120.0(9) . . ?
C43 C44 C47 120.2(9) . . ?
C39 C44 C47 119.8(8) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C49 110.2(10) . . ?
C50 C48 P2 119.1(9) . . ?
C49 C48 P2 110.3(8) . . ?
C50 C48 H48 105.3 . . ?
C49 C48 H48 105.3 . . ?
P2 C48 H48 105.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C53 109.5(13) . . ?
C52 C51 P2 112.1(10) . . ?
C53 C51 P2 115.7(12) . . ?
C52 C51 H51 106.3 . . ?
C53 C51 H51 106.3 . . ?
P2 C51 H51 106.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C56 109.9(11) . . ?
C55 C54 P2 111.6(9) . . ?
C56 C54 P2 110.9(10) . . ?
C55 C54 H54 108.1 . . ?
C56 C54 H54 108.1 . . ?
P2 C54 H54 108.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
C3 B1 N1 C7 170.5(10) . . . . ?
C16 B1 N1 C7 -9.2(19) . . . . ?
Rh1 C1 C2 C3 53.2(8) . . . . ?
C39 B2 N2 C35 -7.4(19) . . . . ?
C31 B2 N2 C35 170.6(9) . . . . ?
B1 N1 C7 C9 -116.1(13) . . . . ?
B1 N1 C7 C10 3.3(17) . . . . ?
B1 N1 C7 C8 124.7(13) . . . . ?
C6 C5 C4 C3 -127.8(11) . . . . ?
C6 C5 C4 Rh1 -48.9(9) . . . . ?
C5 C4 C3 C2 46.3(15) . . . . ?
Rh1 C4 C3 C2 -55.2(8) . . . . ?
C5 C4 C3 B1 -147.8(10) . . . . ?
Rh1 C4 C3 B1 110.8(9) . . . . ?
C5 C4 C3 Rh1 101.5(10) . . . . ?
C1 C2 C3 C4 4.8(14) . . . . ?
Rh1 C2 C3 C4 58.5(8) . . . . ?
C1 C2 C3 B1 -161.5(9) . . . . ?
Rh1 C2 C3 B1 -107.8(8) . . . . ?
C1 C2 C3 Rh1 -53.7(8) . . . . ?
N1 B1 C3 C4 -35.6(14) . . . . ?
C16 B1 C3 C4 144.1(9) . . . . ?
N1 B1 C3 C2 130.7(10) . . . . ?
C16 B1 C3 C2 -49.6(12) . . . . ?
N1 B1 C3 Rh1 52.3(12) . . . . ?
C16 B1 C3 Rh1 -128.0(8) . . . . ?
C16 C11 C12 C13 -0.5(14) . . . . ?
C17 C11 C12 C13 179.9(9) . . . . ?
C11 C12 C13 C14 0.5(13) . . . . ?
C11 C12 C13 C18 -179.4(9) . . . . ?
C12 C13 C14 C15 0.0(13) . . . . ?
C18 C13 C14 C15 179.9(8) . . . . ?
C12 C11 C16 C15 -0.1(13) . . . . ?
C17 C11 C16 C15 179.5(9) . . . . ?
C12 C11 C16 B1 179.3(9) . . . . ?
C17 C11 C16 B1 -1.1(14) . . . . ?
N1 B1 C16 C15 100.7(12) . . . . ?
C3 B1 C16 C15 -79.0(11) . . . . ?
N1 B1 C16 C11 -78.7(13) . . . . ?
C3 B1 C16 C11 101.6(11) . . . . ?
C11 C16 C15 C14 0.6(13) . . . . ?
B1 C16 C15 C14 -178.8(8) . . . . ?
C11 C16 C15 C19 -179.2(9) . . . . ?
B1 C16 C15 C19 1.4(13) . . . . ?
C13 C14 C15 C16 -0.6(13) . . . . ?
C13 C14 C15 C19 179.3(9) . . . . ?
C26 P1 C20 C22 -59.5(10) . . . . ?
C23 P1 C20 C22 49.4(10) . . . . ?
Rh1 P1 C20 C22 178.2(8) . . . . ?
C26 P1 C20 C21 169.9(9) . . . . ?
C23 P1 C20 C21 -81.1(11) . . . . ?
Rh1 P1 C20 C21 47.6(10) . . . . ?
C20 P1 C23 C24 56.5(11) . . . . ?
C26 P1 C23 C24 167.8(10) . . . . ?
Rh1 P1 C23 C24 -69.0(11) . . . . ?
C20 P1 C23 C25 -74.4(13) . . . . ?
C26 P1 C23 C25 36.9(13) . . . . ?
Rh1 P1 C23 C25 160.1(11) . . . . ?
C20 P1 C26 C28 -56.8(11) . . . . ?
C23 P1 C26 C28 -171.1(10) . . . . ?
Rh1 P1 C26 C28 63.8(10) . . . . ?
C20 P1 C26 C27 179.5(9) . . . . ?
C23 P1 C26 C27 65.1(9) . . . . ?
Rh1 P1 C26 C27 -59.9(9) . . . . ?
Rh2 C29 C30 C31 53.2(8) . . . . ?
C29 C30 C31 C32 6.7(14) . . . . ?
Rh2 C30 C31 C32 60.0(8) . . . . ?
C29 C30 C31 B2 -163.1(9) . . . . ?
Rh2 C30 C31 B2 -109.7(8) . . . . ?
C29 C30 C31 Rh2 -53.3(9) . . . . ?
N2 B2 C31 C32 -36.0(14) . . . . ?
C39 B2 C31 C32 142.2(10) . . . . ?
N2 B2 C31 C30 133.2(10) . . . . ?
C39 B2 C31 C30 -48.6(12) . . . . ?
N2 B2 C31 Rh2 55.0(11) . . . . ?
C39 B2 C31 Rh2 -126.8(8) . . . . ?
C30 C31 C32 C33 44.2(15) . . . . ?
B2 C31 C32 C33 -146.6(10) . . . . ?
Rh2 C31 C32 C33 100.0(11) . . . . ?
C30 C31 C32 Rh2 -55.8(7) . . . . ?
B2 C31 C32 Rh2 113.4(9) . . . . ?
C31 C32 C33 C34 -128.9(11) . . . . ?
Rh2 C32 C33 C34 -51.4(9) . . . . ?
B2 N2 C35 C37 -116.7(12) . . . . ?
B2 N2 C35 C38 124.6(12) . . . . ?
B2 N2 C35 C36 3.4(16) . . . . ?
N2 B2 C39 C44 99.5(12) . . . . ?
C31 B2 C39 C44 -78.5(12) . . . . ?
N2 B2 C39 C40 -80.6(14) . . . . ?
C31 B2 C39 C40 101.4(11) . . . . ?
C44 C39 C40 C41 -1.2(13) . . . . ?
B2 C39 C40 C41 179.0(9) . . . . ?
C44 C39 C40 C45 -178.6(8) . . . . ?
B2 C39 C40 C45 1.6(13) . . . . ?
C39 C40 C41 C42 1.1(14) . . . . ?
C45 C40 C41 C42 178.5(9) . . . . ?
C40 C41 C42 C43 -0.8(13) . . . . ?
C40 C41 C42 C46 -179.5(8) . . . . ?
C41 C42 C43 C44 0.6(13) . . . . ?
C46 C42 C43 C44 179.3(8) . . . . ?
C42 C43 C44 C39 -0.7(13) . . . . ?
C42 C43 C44 C47 178.5(9) . . . . ?
C40 C39 C44 C43 1.0(13) . . . . ?
B2 C39 C44 C43 -179.2(9) . . . . ?
C40 C39 C44 C47 -178.2(8) . . . . ?
B2 C39 C44 C47 1.6(13) . . . . ?
C51 P2 C48 C50 -69.4(12) . . . . ?
C54 P2 C48 C50 40.9(12) . . . . ?
Rh2 P2 C48 C50 161.9(10) . . . . ?
C51 P2 C48 C49 59.6(9) . . . . ?
C54 P2 C48 C49 169.9(8) . . . . ?
Rh2 P2 C48 C49 -69.1(8) . . . . ?
C54 P2 C51 C52 171.2(11) . . . . ?
C48 P2 C51 C52 -81.2(12) . . . . ?
Rh2 P2 C51 C52 50.0(12) . . . . ?
C54 P2 C51 C53 -62.3(11) . . . . ?
C48 P2 C51 C53 45.3(11) . . . . ?
Rh2 P2 C51 C53 176.5(8) . . . . ?
C51 P2 C54 C55 177.4(10) . . . . ?
C48 P2 C54 C55 62.7(10) . . . . ?
Rh2 P2 C54 C55 -61.5(11) . . . . ?
C51 P2 C54 C56 -59.7(11) . . . . ?
C48 P2 C54 C56 -174.4(9) . . . . ?
Rh2 P2 C54 C56 61.4(10) . . . . ?

_refine_diff_density_max         1.291
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_test_a_CCDC25
_database_code_depnum_ccdc_archive 'CCDC 1997162'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H61 B N5 Rh'
_chemical_formula_sum            'C37 H61 B N5 Rh'
_chemical_formula_weight         689.62

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'
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                   11.969(2)
_cell_length_b                   19.828(4)
_cell_length_c                   15.990(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.168(6)
_cell_angle_gamma                90
_cell_volume                     3793.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9278
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      30.52
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.481
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6997
_exptl_absorpt_correction_T_max  0.7461
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 -2.00 1.00 0.1330
-1.00 -1.00 0.00 0.0720
-1.00 -2.00 0.00 0.0720
1.00 2.00 0.00 0.1480
1.00 1.00 0.00 0.1390
0.00 -1.00 0.00 0.0540
-1.00 0.00 0.00 0.0920
-2.00 -1.00 0.00 0.0830
1.00 -2.00 0.00 0.1090
2.00 1.00 0.00 0.1340
2.00 -2.00 -1.00 0.1040
2.00 -1.00 -1.00 0.1070
2.00 0.00 -1.00 0.1070
1.00 -1.00 -1.00 0.0870
0.00 -2.00 -1.00 0.0360
1.00 -2.00 -2.00 0.0600
1.00 0.00 -1.00 0.0910
0.00 -1.00 -2.00 0.0380
0.00 1.00 2.00 0.0550
0.00 2.00 -1.00 0.1350
-2.00 1.00 -1.00 0.0840
0.00 0.00 1.00 0.0560

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            84958
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.342
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7745
_reflns_number_gt                7307
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The atomic displacement parameters of 
atoms C1_1 > C4_10 were restrained with the RIGU keyword in the ShelXL input ('enhanced rigid 
bond' restraint for all bonds in the connectivity list. Standard values of 
0.004 for both parameters s1 and s2 were used).
The displacement parameters of atoms C1_1 > C4_10 of the residues RESI 1 and RESI 10 
were restrained to the same value with the similarity restraint SIMU.
The Uii displacement parameters of atoms C1_1 > C4_10 were restrained with the ISOR 
keyword to approximate isotropic behavior.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+2.7485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7745
_refine_ls_number_parameters     453
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0517
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.19976(2) 0.31285(2) 0.70355(2) 0.01140(4) Uani 1 1 d . . . . .
C1 C 0.27773(12) 0.41228(7) 0.67779(9) 0.0169(3) Uani 1 1 d . . . . .
N1 N 0.37396(10) 0.30531(6) 0.70817(8) 0.0168(2) Uani 1 1 d . . . . .
B1 B 0.38281(13) 0.37528(8) 0.71689(10) 0.0167(3) Uani 1 1 d . . . . .
N2 N 0.08739(10) 0.17468(6) 0.74403(8) 0.0172(2) Uani 1 1 d . . . . .
C2 C 0.22175(12) 0.38111(7) 0.61094(9) 0.0181(3) Uani 1 1 d . . . . .
N3 N 0.15351(10) 0.17571(6) 0.62044(8) 0.0164(2) Uani 1 1 d . . . . .
C3 C 0.24570(13) 0.48376(7) 0.70391(10) 0.0221(3) Uani 1 1 d . . . . .
H3A H 0.243195 0.485214 0.765733 0.026 Uiso 1 1 calc R U . . .
H3AB H 0.305702 0.514814 0.686567 0.026 Uiso 1 1 calc R U . . .
N4 N -0.05510(10) 0.33722(6) 0.68533(8) 0.0189(3) Uani 1 1 d . . . . .
C4 C 0.13462(15) 0.51044(8) 0.66883(11) 0.0294(4) Uani 1 1 d . . . . .
H4A H 0.137129 0.511984 0.607643 0.044 Uiso 1 1 calc R U . . .
H4B H 0.121486 0.555911 0.690548 0.044 Uiso 1 1 calc R U . . .
H4C H 0.073942 0.480541 0.685802 0.044 Uiso 1 1 calc R U . . .
C7 C 0.47944(11) 0.42069(7) 0.75961(9) 0.0163(3) Uani 1 1 d . . . . .
C6 C 0.24855(16) 0.43756(9) 0.47419(11) 0.0327(4) Uani 1 1 d . . . . .
H6A H 0.289814 0.414675 0.430132 0.049 Uiso 1 1 calc R U . . .
H6B H 0.299935 0.465915 0.507243 0.049 Uiso 1 1 calc R U . . .
H6C H 0.189842 0.465765 0.448745 0.049 Uiso 1 1 calc R U . . .
N5 N 0.01497(10) 0.37613(6) 0.80040(8) 0.0183(3) Uani 1 1 d . . . . .
C5 C 0.19640(14) 0.38583(8) 0.53020(10) 0.0232(3) Uani 1 1 d . . . . .
H5 H 0.143194 0.355366 0.506650 0.028 Uiso 1 1 calc R U . . .
C8 C 0.56107(12) 0.44842(7) 0.70735(9) 0.0186(3) Uani 1 1 d . . . . .
C9 C 0.64813(12) 0.48766(7) 0.74121(10) 0.0210(3) Uani 1 1 d . . . . .
H9 H 0.702974 0.505351 0.705118 0.025 Uiso 1 1 calc R U . . .
C10 C 0.57451(13) 0.47523(7) 0.87735(10) 0.0201(3) Uani 1 1 d . . . . .
H10 H 0.578393 0.484242 0.935683 0.024 Uiso 1 1 calc R U . . .
C11 C 0.48676(12) 0.43608(7) 0.84535(9) 0.0178(3) Uani 1 1 d . . . . .
C12 C 0.55618(14) 0.43601(9) 0.61417(10) 0.0267(3) Uani 1 1 d . . . . .
H12A H 0.504104 0.468014 0.587629 0.040 Uiso 1 1 calc R U . . .
H12B H 0.530506 0.389850 0.603266 0.040 Uiso 1 1 calc R U . . .
H12C H 0.630752 0.442125 0.591140 0.040 Uiso 1 1 calc R U . . .
C14 C 0.39655(13) 0.41273(8) 0.90378(10) 0.0229(3) Uani 1 1 d . . . . .
H14A H 0.338830 0.447606 0.907427 0.034 Uiso 1 1 calc R U . . .
H14B H 0.429415 0.404535 0.959490 0.034 Uiso 1 1 calc R U . . .
H14C H 0.363029 0.370951 0.882226 0.034 Uiso 1 1 calc R U . . .
C13 C 0.74793(14) 0.54596(8) 0.86210(12) 0.0315(4) Uani 1 1 d . . . . .
H13A H 0.809221 0.548514 0.822512 0.047 Uiso 1 1 calc R U . . .
H13B H 0.775751 0.526964 0.915142 0.047 Uiso 1 1 calc R U . . .
H13C H 0.718247 0.591286 0.871803 0.047 Uiso 1 1 calc R U . . .
C19 C 0.14694(11) 0.21471(7) 0.69120(9) 0.0147(3) Uani 1 1 d . . . . .
C20 C 0.05785(13) 0.11382(7) 0.70721(10) 0.0217(3) Uani 1 1 d . . . . .
H20 H 0.016653 0.078354 0.731982 0.026 Uiso 1 1 calc R U . . .
C21 C 0.09872(13) 0.11476(7) 0.62988(10) 0.0210(3) Uani 1 1 d . . . . .
H21 H 0.091474 0.080096 0.589116 0.025 Uiso 1 1 calc R U . . .
C22 C 0.05938(14) 0.19358(8) 0.82977(10) 0.0239(3) Uani 1 1 d . . . . .
H22 H 0.093185 0.238847 0.841234 0.029 Uiso 1 1 calc R U . . .
C23 C 0.11010(16) 0.14418(9) 0.89291(11) 0.0327(4) Uani 1 1 d . . . . .
H23A H 0.072966 0.100334 0.887075 0.049 Uiso 1 1 calc R U . . .
H23B H 0.099888 0.161457 0.949664 0.049 Uiso 1 1 calc R U . . .
H23C H 0.190068 0.138985 0.882591 0.049 Uiso 1 1 calc R U . . .
C24 C -0.06631(16) 0.20021(10) 0.83935(13) 0.0395(5) Uani 1 1 d . . . . .
H24A H -0.095142 0.234743 0.800730 0.059 Uiso 1 1 calc R U . . .
H24B H -0.082579 0.213275 0.896941 0.059 Uiso 1 1 calc R U . . .
H24C H -0.102196 0.156900 0.826537 0.059 Uiso 1 1 calc R U . . .
C25 C 0.21254(13) 0.19465(8) 0.54386(9) 0.0203(3) Uani 1 1 d . . . . .
H25 H 0.259184 0.235445 0.556150 0.024 Uiso 1 1 calc R U . . .
C26 C 0.28938(14) 0.13773(9) 0.51600(11) 0.0288(4) Uani 1 1 d . . . . .
H26A H 0.244147 0.099712 0.495616 0.043 Uiso 1 1 calc R U . . .
H26B H 0.336374 0.123022 0.563486 0.043 Uiso 1 1 calc R U . . .
H26C H 0.336911 0.153942 0.471046 0.043 Uiso 1 1 calc R U . . .
C27 C 0.13144(15) 0.21128(8) 0.47233(10) 0.0264(3) Uani 1 1 d . . . . .
H27A H 0.173108 0.228107 0.424509 0.040 Uiso 1 1 calc R U . . .
H27B H 0.078782 0.245900 0.490498 0.040 Uiso 1 1 calc R U . . .
H27C H 0.090175 0.170527 0.455903 0.040 Uiso 1 1 calc R U . . .
C28 C 0.04440(12) 0.34321(7) 0.72826(9) 0.0166(3) Uani 1 1 d . . . . .
C29 C -0.14263(13) 0.36522(8) 0.72907(10) 0.0227(3) Uani 1 1 d . . . . .
H29 H -0.218950 0.366764 0.711654 0.027 Uiso 1 1 calc R U . . .
C30 C -0.09872(13) 0.38968(8) 0.80064(10) 0.0225(3) Uani 1 1 d . . . . .
H30 H -0.138086 0.412091 0.843501 0.027 Uiso 1 1 calc R U . . .
C31 C -0.06552(13) 0.31066(8) 0.60020(10) 0.0232(3) Uani 1 1 d . . . . .
H31 H 0.011014 0.297760 0.582023 0.028 Uiso 1 1 calc R U . . .
C32 C -0.13752(15) 0.24708(9) 0.59778(12) 0.0341(4) Uani 1 1 d . . . . .
H32A H -0.142131 0.229805 0.540395 0.051 Uiso 1 1 calc R U . . .
H32B H -0.212722 0.257875 0.616869 0.051 Uiso 1 1 calc R U . . .
H32C H -0.103901 0.212770 0.634530 0.051 Uiso 1 1 calc R U . . .
C33 C -0.10856(16) 0.36515(10) 0.54095(11) 0.0342(4) Uani 1 1 d . . . . .
H33A H -0.108477 0.348110 0.483419 0.051 Uiso 1 1 calc R U . . .
H33B H -0.060085 0.404870 0.545407 0.051 Uiso 1 1 calc R U . . .
H33C H -0.184865 0.377587 0.555823 0.051 Uiso 1 1 calc R U . . .
C34 C 0.09613(13) 0.39965(8) 0.86449(10) 0.0214(3) Uani 1 1 d . . . . .
H34 H 0.171648 0.399071 0.838877 0.026 Uiso 1 1 calc R U . . .
C35 C 0.07127(15) 0.47240(9) 0.88941(12) 0.0328(4) Uani 1 1 d . . . . .
H35A H 0.063828 0.500290 0.839006 0.049 Uiso 1 1 calc R U . . .
H35B H 0.132581 0.489663 0.924882 0.049 Uiso 1 1 calc R U . . .
H35C H 0.001461 0.473922 0.920329 0.049 Uiso 1 1 calc R U . . .
C36 C 0.10157(15) 0.35469(10) 0.94119(11) 0.0336(4) Uani 1 1 d . . . . .
H36A H 0.027186 0.351441 0.965367 0.050 Uiso 1 1 calc R U . . .
H36B H 0.153974 0.373963 0.982576 0.050 Uiso 1 1 calc R U . . .
H36C H 0.127076 0.309624 0.925186 0.050 Uiso 1 1 calc R U . . .
C37 C 0.65618(12) 0.50133(7) 0.82636(10) 0.0218(3) Uani 1 1 d . . . . .
C1_1 C 0.4513(3) 0.25158(17) 0.73817(15) 0.0185(6) Uani 0.811(3) 1 d . U P A 1
C2_1 C 0.5742(2) 0.27465(13) 0.73868(17) 0.0224(5) Uani 0.811(3) 1 d . U P A 1
H2A_1 H 0.593126 0.291193 0.682988 0.034 Uiso 0.811(3) 1 calc R U P A 1
H2B_1 H 0.622694 0.236526 0.753668 0.034 Uiso 0.811(3) 1 calc R U P A 1
H2C_1 H 0.584882 0.310907 0.779719 0.034 Uiso 0.811(3) 1 calc R U P A 1
C3_1 C 0.44027(17) 0.19149(10) 0.67872(13) 0.0252(5) Uani 0.811(3) 1 d . U P A
1
H3A_1 H 0.454533 0.206288 0.621446 0.038 Uiso 0.811(3) 1 calc R U P A 1
H3B_1 H 0.364554 0.172925 0.681479 0.038 Uiso 0.811(3) 1 calc R U P A 1
H3C_1 H 0.494634 0.156725 0.695126 0.038 Uiso 0.811(3) 1 calc R U P A 1
C4_1 C 0.42131(16) 0.22733(10) 0.82578(12) 0.0231(4) Uani 0.811(3) 1 d . U P A
1
H4A_1 H 0.343283 0.212344 0.825556 0.035 Uiso 0.811(3) 1 calc R U P A 1
H4B_1 H 0.431292 0.264414 0.865752 0.035 Uiso 0.811(3) 1 calc R U P A 1
H4C_1 H 0.470145 0.189695 0.842117 0.035 Uiso 0.811(3) 1 calc R U P A 1
C1_10 C 0.4541(15) 0.2531(9) 0.7126(8) 0.0218(18) Uani 0.189(3) 1 d . U P A 2
C2_10 C 0.5496(10) 0.2735(6) 0.7704(8) 0.025(2) Uani 0.189(3) 1 d . U P A 2
H2A_10 H 0.605479 0.237391 0.772557 0.037 Uiso 0.189(3) 1 calc R U P A 2
H2B_10 H 0.521303 0.281468 0.826599 0.037 Uiso 0.189(3) 1 calc R U P A 2
H2C_10 H 0.583926 0.314900 0.749441 0.037 Uiso 0.189(3) 1 calc R U P A 2
C3_10 C 0.4055(7) 0.1890(4) 0.7399(6) 0.0240(17) Uani 0.189(3) 1 d . U P A 2
H3A_10 H 0.345468 0.175697 0.700742 0.036 Uiso 0.189(3) 1 calc R U P A 2
H3B_10 H 0.375092 0.194541 0.795953 0.036 Uiso 0.189(3) 1 calc R U P A 2
H3C_10 H 0.463458 0.154134 0.741330 0.036 Uiso 0.189(3) 1 calc R U P A 2
C4_10 C 0.5088(7) 0.2428(4) 0.6229(5) 0.0251(18) Uani 0.189(3) 1 d . U P A 2
H4A_10 H 0.449486 0.237211 0.580329 0.038 Uiso 0.189(3) 1 calc R U P A 2
H4B_10 H 0.556309 0.202568 0.624151 0.038 Uiso 0.189(3) 1 calc R U P A 2
H4C_10 H 0.554016 0.282396 0.609447 0.038 Uiso 0.189(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C28 2.0015(15) . ?
Rh1 C2 2.0273(15) . ?
Rh1 C19 2.0543(14) . ?
Rh1 N1 2.0902(12) . ?
Rh1 C1 2.2232(14) . ?
Rh1 B1 2.5217(17) . ?
C1 C2 1.394(2) . ?
C1 C3 1.529(2) . ?
C1 B1 1.574(2) . ?
N1 B1 1.398(2) . ?
N1 C1_10 1.413(18) . ?
N1 C1_1 1.485(3) . ?
B1 C7 1.607(2) . ?
N2 C19 1.3697(18) . ?
N2 C20 1.3854(19) . ?
N2 C22 1.467(2) . ?
C2 C5 1.323(2) . ?
N3 C19 1.3741(18) . ?
N3 C21 1.3847(18) . ?
N3 C25 1.4748(19) . ?
C3 C4 1.527(2) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
N4 C28 1.3676(19) . ?
N4 C29 1.3874(19) . ?
N4 C31 1.462(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 C11 1.406(2) . ?
C7 C8 1.410(2) . ?
C6 C5 1.505(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N5 C28 1.3774(19) . ?
N5 C30 1.3871(19) . ?
N5 C34 1.4733(19) . ?
C5 H5 0.9500 . ?
C8 C9 1.401(2) . ?
C8 C12 1.510(2) . ?
C9 C37 1.390(2) . ?
C9 H9 0.9500 . ?
C10 C37 1.386(2) . ?
C10 C11 1.395(2) . ?
C10 H10 0.9500 . ?
C11 C14 1.515(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 C37 1.513(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C21 1.339(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C24 1.521(2) . ?
C22 C23 1.524(2) . ?
C22 H22 1.0000 . ?
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 C27 1.521(2) . ?
C25 C26 1.528(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.340(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C33 1.520(2) . ?
C31 C32 1.527(2) . ?
C31 H31 1.0000 . ?
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 C36 1.516(2) . ?
C34 C35 1.527(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C1_1 C3_1 1.528(4) . ?
C1_1 C4_1 1.531(3) . ?
C1_1 C2_1 1.540(4) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C1_10 C3_10 1.466(19) . ?
C1_10 C2_10 1.51(2) . ?
C1_10 C4_10 1.601(16) . ?
C2_10 H2A_10 0.9800 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?
C4_10 H4A_10 0.9800 . ?
C4_10 H4B_10 0.9800 . ?
C4_10 H4C_10 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
C28 Rh1 C2 94.50(6) . . ?
C28 Rh1 C19 91.06(6) . . ?
C2 Rh1 C19 127.33(6) . . ?
C28 Rh1 N1 160.85(5) . . ?
C2 Rh1 N1 85.95(5) . . ?
C19 Rh1 N1 103.91(5) . . ?
C28 Rh1 C1 99.50(6) . . ?
C2 Rh1 C1 37.95(6) . . ?
C19 Rh1 C1 162.11(5) . . ?
N1 Rh1 C1 69.38(5) . . ?
C28 Rh1 B1 130.15(6) . . ?
C2 Rh1 B1 66.96(6) . . ?
C19 Rh1 B1 137.58(5) . . ?
N1 Rh1 B1 33.67(5) . . ?
C1 Rh1 B1 38.11(5) . . ?
C2 C1 C3 120.07(13) . . ?
C2 C1 B1 117.74(13) . . ?
C3 C1 B1 121.76(13) . . ?
C2 C1 Rh1 63.39(8) . . ?
C3 C1 Rh1 131.53(10) . . ?
B1 C1 Rh1 81.27(8) . . ?
B1 N1 C1_10 132.3(7) . . ?
B1 N1 C1_1 129.36(17) . . ?
B1 N1 Rh1 90.35(9) . . ?
C1_10 N1 Rh1 136.9(7) . . ?
C1_1 N1 Rh1 132.68(15) . . ?
N1 B1 C1 111.37(13) . . ?
N1 B1 C7 130.60(14) . . ?
C1 B1 C7 118.03(13) . . ?
N1 B1 Rh1 55.98(7) . . ?
C1 B1 Rh1 60.62(7) . . ?
C7 B1 Rh1 158.04(11) . . ?
C19 N2 C20 111.97(12) . . ?
C19 N2 C22 124.07(12) . . ?
C20 N2 C22 123.95(12) . . ?
C5 C2 C1 144.44(15) . . ?
C5 C2 Rh1 136.82(12) . . ?
C1 C2 Rh1 78.66(9) . . ?
C19 N3 C21 111.48(12) . . ?
C19 N3 C25 125.23(12) . . ?
C21 N3 C25 123.28(12) . . ?
C4 C3 C1 116.24(13) . . ?
C4 C3 H3A 108.2 . . ?
C1 C3 H3A 108.2 . . ?
C4 C3 H3AB 108.2 . . ?
C1 C3 H3AB 108.2 . . ?
H3A C3 H3AB 107.4 . . ?
C28 N4 C29 111.78(13) . . ?
C28 N4 C31 123.73(12) . . ?
C29 N4 C31 124.22(13) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C11 C7 C8 117.60(13) . . ?
C11 C7 B1 124.49(13) . . ?
C8 C7 B1 117.89(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C28 N5 C30 111.20(12) . . ?
C28 N5 C34 123.80(12) . . ?
C30 N5 C34 124.73(13) . . ?
C2 C5 C6 122.61(15) . . ?
C2 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C9 C8 C7 120.43(14) . . ?
C9 C8 C12 119.04(14) . . ?
C7 C8 C12 120.52(13) . . ?
C37 C9 C8 121.56(14) . . ?
C37 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C37 C10 C11 121.80(14) . . ?
C37 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C7 120.67(14) . . ?
C10 C11 C14 119.00(14) . . ?
C7 C11 C14 120.28(13) . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C37 C13 H13A 109.5 . . ?
C37 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C37 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C19 N3 102.77(12) . . ?
N2 C19 Rh1 130.74(10) . . ?
N3 C19 Rh1 126.13(10) . . ?
C21 C20 N2 106.58(13) . . ?
C21 C20 H20 126.7 . . ?
N2 C20 H20 126.7 . . ?
C20 C21 N3 107.19(13) . . ?
C20 C21 H21 126.4 . . ?
N3 C21 H21 126.4 . . ?
N2 C22 C24 111.20(14) . . ?
N2 C22 C23 111.07(13) . . ?
C24 C22 C23 111.74(14) . . ?
N2 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C27 111.73(13) . . ?
N3 C25 C26 110.81(13) . . ?
C27 C25 C26 108.64(13) . . ?
N3 C25 H25 108.5 . . ?
C27 C25 H25 108.5 . . ?
C26 C25 H25 108.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 N5 103.09(12) . . ?
N4 C28 Rh1 132.68(11) . . ?
N5 C28 Rh1 124.22(10) . . ?
C30 C29 N4 106.75(13) . . ?
C30 C29 H29 126.6 . . ?
N4 C29 H29 126.6 . . ?
C29 C30 N5 107.18(13) . . ?
C29 C30 H30 126.4 . . ?
N5 C30 H30 126.4 . . ?
N4 C31 C33 110.22(13) . . ?
N4 C31 C32 110.99(14) . . ?
C33 C31 C32 112.77(14) . . ?
N4 C31 H31 107.5 . . ?
C33 C31 H31 107.5 . . ?
C32 C31 H31 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 C36 113.16(13) . . ?
N5 C34 C35 110.56(13) . . ?
C36 C34 C35 110.46(14) . . ?
N5 C34 H34 107.5 . . ?
C36 C34 H34 107.5 . . ?
C35 C34 H34 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C10 C37 C9 117.89(14) . . ?
C10 C37 C13 120.76(15) . . ?
C9 C37 C13 121.29(15) . . ?
N1 C1_1 C3_1 108.2(2) . . ?
N1 C1_1 C4_1 111.4(2) . . ?
C3_1 C1_1 C4_1 107.8(2) . . ?
N1 C1_1 C2_1 112.2(2) . . ?
C3_1 C1_1 C2_1 107.8(2) . . ?
C4_1 C1_1 C2_1 109.3(2) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C1_1 C3_1 H3A_1 109.5 . . ?
C1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C1_1 C4_1 H4A_1 109.5 . . ?
C1_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C1_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
N1 C1_10 C3_10 112.1(12) . . ?
N1 C1_10 C2_10 109.8(12) . . ?
C3_10 C1_10 C2_10 110.5(12) . . ?
N1 C1_10 C4_10 109.7(10) . . ?
C3_10 C1_10 C4_10 109.2(11) . . ?
C2_10 C1_10 C4_10 105.3(12) . . ?
C1_10 C2_10 H2A_10 109.5 . . ?
C1_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
C1_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?
C1_10 C3_10 H3A_10 109.5 . . ?
C1_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
C1_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?
C1_10 C4_10 H4A_10 109.5 . . ?
C1_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4B_10 109.5 . . ?
C1_10 C4_10 H4C_10 109.5 . . ?
H4A_10 C4_10 H4C_10 109.5 . . ?
H4B_10 C4_10 H4C_10 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_10 N1 B1 C1 161.3(7) . . . . ?
C1_1 N1 B1 C1 -177.74(17) . . . . ?
Rh1 N1 B1 C1 -25.88(12) . . . . ?
C1_10 N1 B1 C7 -19.3(8) . . . . ?
C1_1 N1 B1 C7 1.7(3) . . . . ?
Rh1 N1 B1 C7 153.54(15) . . . . ?
C1_10 N1 B1 Rh1 -172.9(7) . . . . ?
C1_1 N1 B1 Rh1 -151.9(2) . . . . ?
C2 C1 B1 N1 -29.12(19) . . . . ?
C3 C1 B1 N1 158.46(13) . . . . ?
Rh1 C1 B1 N1 24.53(11) . . . . ?
C2 C1 B1 C7 151.38(13) . . . . ?
C3 C1 B1 C7 -21.0(2) . . . . ?
Rh1 C1 B1 C7 -154.97(12) . . . . ?
C2 C1 B1 Rh1 -53.65(11) . . . . ?
C3 C1 B1 Rh1 133.93(14) . . . . ?
C3 C1 C2 C5 58.8(3) . . . . ?
B1 C1 C2 C5 -113.7(2) . . . . ?
Rh1 C1 C2 C5 -176.6(3) . . . . ?
C3 C1 C2 Rh1 -124.53(13) . . . . ?
B1 C1 C2 Rh1 62.92(12) . . . . ?
C2 C1 C3 C4 14.7(2) . . . . ?
B1 C1 C3 C4 -173.06(14) . . . . ?
Rh1 C1 C3 C4 -65.02(19) . . . . ?
N1 B1 C7 C11 -85.2(2) . . . . ?
C1 B1 C7 C11 94.21(17) . . . . ?
Rh1 B1 C7 C11 13.8(4) . . . . ?
N1 B1 C7 C8 96.45(19) . . . . ?
C1 B1 C7 C8 -84.16(17) . . . . ?
Rh1 B1 C7 C8 -164.6(2) . . . . ?
C1 C2 C5 C6 9.7(3) . . . . ?
Rh1 C2 C5 C6 -165.46(13) . . . . ?
C11 C7 C8 C9 2.4(2) . . . . ?
B1 C7 C8 C9 -179.15(13) . . . . ?
C11 C7 C8 C12 -177.89(13) . . . . ?
B1 C7 C8 C12 0.6(2) . . . . ?
C7 C8 C9 C37 -0.9(2) . . . . ?
C12 C8 C9 C37 179.31(14) . . . . ?
C37 C10 C11 C7 1.2(2) . . . . ?
C37 C10 C11 C14 -176.30(13) . . . . ?
C8 C7 C11 C10 -2.5(2) . . . . ?
B1 C7 C11 C10 179.15(13) . . . . ?
C8 C7 C11 C14 174.96(13) . . . . ?
B1 C7 C11 C14 -3.4(2) . . . . ?
C20 N2 C19 N3 -0.41(16) . . . . ?
C22 N2 C19 N3 178.87(13) . . . . ?
C20 N2 C19 Rh1 172.80(11) . . . . ?
C22 N2 C19 Rh1 -7.9(2) . . . . ?
C21 N3 C19 N2 0.74(15) . . . . ?
C25 N3 C19 N2 -178.27(13) . . . . ?
C21 N3 C19 Rh1 -172.89(10) . . . . ?
C25 N3 C19 Rh1 8.1(2) . . . . ?
C19 N2 C20 C21 -0.07(17) . . . . ?
C22 N2 C20 C21 -179.35(14) . . . . ?
N2 C20 C21 N3 0.52(17) . . . . ?
C19 N3 C21 C20 -0.82(17) . . . . ?
C25 N3 C21 C20 178.22(13) . . . . ?
C19 N2 C22 C24 115.91(16) . . . . ?
C20 N2 C22 C24 -64.89(19) . . . . ?
C19 N2 C22 C23 -118.97(16) . . . . ?
C20 N2 C22 C23 60.2(2) . . . . ?
C19 N3 C25 C27 -108.22(16) . . . . ?
C21 N3 C25 C27 72.88(18) . . . . ?
C19 N3 C25 C26 130.48(14) . . . . ?
C21 N3 C25 C26 -48.42(19) . . . . ?
C29 N4 C28 N5 -0.05(16) . . . . ?
C31 N4 C28 N5 174.21(13) . . . . ?
C29 N4 C28 Rh1 178.47(11) . . . . ?
C31 N4 C28 Rh1 -7.3(2) . . . . ?
C30 N5 C28 N4 -0.18(16) . . . . ?
C34 N5 C28 N4 -174.47(13) . . . . ?
C30 N5 C28 Rh1 -178.86(10) . . . . ?
C34 N5 C28 Rh1 6.84(19) . . . . ?
C28 N4 C29 C30 0.26(18) . . . . ?
C31 N4 C29 C30 -173.96(14) . . . . ?
N4 C29 C30 N5 -0.36(17) . . . . ?
C28 N5 C30 C29 0.35(18) . . . . ?
C34 N5 C30 C29 174.58(14) . . . . ?
C28 N4 C31 C33 -115.82(16) . . . . ?
C29 N4 C31 C33 57.7(2) . . . . ?
C28 N4 C31 C32 118.51(16) . . . . ?
C29 N4 C31 C32 -67.94(19) . . . . ?
C28 N5 C34 C36 -103.04(17) . . . . ?
C30 N5 C34 C36 83.43(18) . . . . ?
C28 N5 C34 C35 132.45(15) . . . . ?
C30 N5 C34 C35 -41.1(2) . . . . ?
C11 C10 C37 C9 0.3(2) . . . . ?
C11 C10 C37 C13 177.55(14) . . . . ?
C8 C9 C37 C10 -0.4(2) . . . . ?
C8 C9 C37 C13 -177.64(14) . . . . ?
B1 N1 C1_1 C3_1 -151.06(18) . . . . ?
Rh1 N1 C1_1 C3_1 68.8(2) . . . . ?
B1 N1 C1_1 C4_1 90.6(3) . . . . ?
Rh1 N1 C1_1 C4_1 -49.5(3) . . . . ?
B1 N1 C1_1 C2_1 -32.3(3) . . . . ?
Rh1 N1 C1_1 C2_1 -172.35(15) . . . . ?
B1 N1 C1_10 C3_10 152.0(7) . . . . ?
Rh1 N1 C1_10 C3_10 -17.5(14) . . . . ?
B1 N1 C1_10 C2_10 28.9(14) . . . . ?
Rh1 N1 C1_10 C2_10 -140.6(8) . . . . ?
B1 N1 C1_10 C4_10 -86.4(11) . . . . ?
Rh1 N1 C1_10 C4_10 104.1(10) . . . . ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_test_a_CCDC26
_database_code_depnum_ccdc_archive 'CCDC 1997161'
loop_
_audit_author_name
_audit_author_address
'Merlin Hess'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H55 B N5 Rh'
_chemical_formula_sum            'C34 H55 B N5 Rh'
_chemical_formula_weight         647.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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                   11.060(3)
_cell_length_b                   18.039(3)
_cell_length_c                   17.701(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.498(12)
_cell_angle_gamma                90
_cell_volume                     3520.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9179
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.75
_cell_special_details            
;
To simulate systematic errors the final estimation of uncertainties in unit cell
parameters were based on 32 Monte-Carlo simulations.
;

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    0.514
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7061
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.1330
0.00 0.00 -1.00 0.0530
0.00 1.00 1.00 0.0350
-1.00 2.00 1.00 0.0730
-2.00 0.00 -1.00 0.0440
2.00 0.00 1.00 0.0200
1.00 -1.00 2.00 0.0500
1.00 0.00 2.00 0.0070
-1.00 0.00 1.00 0.0260
1.00 0.00 -1.00 0.0280

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            89325
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.258
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7203
_reflns_number_gt                6451
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
The two most disagreeable reflections were omitted.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+2.8940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7203
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0547
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 0.26477(2) 0.36582(2) 0.65478(2) 0.01081(4) Uani 1 1 d . . . . .
C1 C 0.34181(15) 0.47712(9) 0.66511(10) 0.0158(3) Uani 1 1 d . . . . .
H1 H 0.301343 0.517078 0.687356 0.019 Uiso 1 1 calc R U . . .
B1 B 0.44842(16) 0.43461(11) 0.71074(11) 0.0135(4) Uani 1 1 d . . . . .
N1 N 0.45093(12) 0.36129(8) 0.68622(8) 0.0134(3) Uani 1 1 d . . . . .
N2 N 0.14226(13) 0.21662(8) 0.68376(9) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.30877(15) 0.45448(10) 0.59145(11) 0.0184(4) Uani 1 1 d . . . . .
C3 C 0.30906(18) 0.46690(12) 0.51802(11) 0.0283(4) Uani 1 1 d . . . . .
H3A H 0.347229 0.510018 0.500291 0.034 Uiso 1 1 calc R U . . .
H3B H 0.271100 0.432722 0.482874 0.034 Uiso 1 1 calc R U . . .
N3 N 0.22735(13) 0.21042(8) 0.57922(9) 0.0182(3) Uani 1 1 d . . . . .
N5 N 0.03454(12) 0.43490(8) 0.70387(8) 0.0137(3) Uani 1 1 d . . . . .
C5 C 0.16609(17) 0.14390(10) 0.58735(12) 0.0243(4) Uani 1 1 d . . . . .
H5 H 0.162524 0.103408 0.552935 0.029 Uiso 1 1 calc R U . . .
N4 N -0.00287(12) 0.38826(8) 0.59312(8) 0.0147(3) Uani 1 1 d . . . . .
C4 C 0.21272(15) 0.25700(10) 0.63899(10) 0.0151(3) Uani 1 1 d . . . . .
C8 C 0.2310(2) 0.23013(16) 0.44130(12) 0.0405(6) Uani 1 1 d . . . . .
H8A H 0.285597 0.236765 0.400801 0.061 Uiso 1 1 calc R U . . .
H8B H 0.175046 0.272234 0.441483 0.061 Uiso 1 1 calc R U . . .
H8C H 0.184704 0.184188 0.432643 0.061 Uiso 1 1 calc R U . . .
C7 C 0.30518(17) 0.22579(12) 0.51741(11) 0.0245(4) Uani 1 1 d . . . . .
H7 H 0.346671 0.274448 0.527472 0.029 Uiso 1 1 calc R U . . .
C6 C 0.11301(17) 0.14757(10) 0.65278(12) 0.0227(4) Uani 1 1 d . . . . .
H6 H 0.064955 0.110350 0.673776 0.027 Uiso 1 1 calc R U . . .
C9 C 0.40155(19) 0.16538(13) 0.51464(13) 0.0343(5) Uani 1 1 d . . . . .
H9A H 0.362979 0.118840 0.497323 0.051 Uiso 1 1 calc R U . . .
H9B H 0.442173 0.158389 0.565359 0.051 Uiso 1 1 calc R U . . .
H9C H 0.461330 0.180172 0.479472 0.051 Uiso 1 1 calc R U . . .
C10 C 0.10497(16) 0.24262(10) 0.75708(10) 0.0190(4) Uani 1 1 d . . . . .
H10 H 0.136912 0.294096 0.765255 0.023 Uiso 1 1 calc R U . . .
C13 C 0.08952(15) 0.39684(9) 0.64875(9) 0.0128(3) Uani 1 1 d . . . . .
C12 C 0.1600(2) 0.19459(12) 0.82165(12) 0.0306(5) Uani 1 1 d . . . . .
H12A H 0.127187 0.144223 0.816406 0.046 Uiso 1 1 calc R U . . .
H12B H 0.139856 0.215572 0.870174 0.046 Uiso 1 1 calc R U . . .
H12C H 0.248289 0.193064 0.819939 0.046 Uiso 1 1 calc R U . . .
C11 C -0.03304(17) 0.24641(11) 0.75471(12) 0.0260(4) Uani 1 1 d . . . . .
H11A H -0.063368 0.280750 0.714706 0.039 Uiso 1 1 calc R U . . .
H11B H -0.057329 0.263925 0.803691 0.039 Uiso 1 1 calc R U . . .
H11C H -0.067086 0.196981 0.744200 0.039 Uiso 1 1 calc R U . . .
C15 C -0.08648(15) 0.44907(10) 0.68251(10) 0.0171(4) Uani 1 1 d . . . . .
H15 H -0.142206 0.474636 0.711341 0.021 Uiso 1 1 calc R U . . .
C16 C 0.09656(16) 0.46239(10) 0.77515(10) 0.0172(4) Uani 1 1 d . . . . .
H16 H 0.183616 0.447069 0.776830 0.021 Uiso 1 1 calc R U . . .
C17 C 0.09116(18) 0.54684(11) 0.77705(12) 0.0258(4) Uani 1 1 d . . . . .
H17A H 0.119381 0.566837 0.730046 0.039 Uiso 1 1 calc R U . . .
H17B H 0.143218 0.565210 0.820381 0.039 Uiso 1 1 calc R U . . .
H17C H 0.007408 0.562750 0.781932 0.039 Uiso 1 1 calc R U . . .
C18 C 0.04085(19) 0.42901(12) 0.84378(11) 0.0265(4) Uani 1 1 d . . . . .
H18A H -0.045655 0.441321 0.841647 0.040 Uiso 1 1 calc R U . . .
H18B H 0.081802 0.449288 0.890371 0.040 Uiso 1 1 calc R U . . .
H18C H 0.050673 0.375028 0.843340 0.040 Uiso 1 1 calc R U . . .
C19 C 0.00885(16) 0.34967(10) 0.52087(10) 0.0186(4) Uani 1 1 d . . . . .
H19 H 0.095401 0.334096 0.519407 0.022 Uiso 1 1 calc R U . . .
C20 C -0.06908(18) 0.27988(11) 0.51665(11) 0.0258(4) Uani 1 1 d . . . . .
H20A H -0.154745 0.293669 0.516956 0.039 Uiso 1 1 calc R U . . .
H20B H -0.046216 0.248179 0.560410 0.039 Uiso 1 1 calc R U . . .
H20C H -0.056382 0.252929 0.469854 0.039 Uiso 1 1 calc R U . . .
C21 C -0.02175(18) 0.40108(12) 0.45382(10) 0.0262(4) Uani 1 1 d . . . . .
H21A H -0.009157 0.374866 0.406580 0.039 Uiso 1 1 calc R U . . .
H21B H 0.030903 0.444809 0.458249 0.039 Uiso 1 1 calc R U . . .
H21C H -0.106688 0.416637 0.453482 0.039 Uiso 1 1 calc R U . . .
C22 C 0.54625(15) 0.30536(10) 0.69592(11) 0.0182(4) Uani 1 1 d . . . . .
C23 C 0.65148(16) 0.32814(11) 0.75236(11) 0.0231(4) Uani 1 1 d . . . . .
H23A H 0.711615 0.288171 0.756955 0.035 Uiso 1 1 calc R U . . .
H23B H 0.620899 0.337599 0.801941 0.035 Uiso 1 1 calc R U . . .
H23C H 0.689353 0.373253 0.734334 0.035 Uiso 1 1 calc R U . . .
C24 C 0.59940(17) 0.29486(12) 0.61873(12) 0.0278(4) Uani 1 1 d . . . . .
H24A H 0.534471 0.280819 0.580551 0.042 Uiso 1 1 calc R U . . .
H24B H 0.661024 0.255728 0.622887 0.042 Uiso 1 1 calc R U . . .
H24C H 0.636510 0.341359 0.603648 0.042 Uiso 1 1 calc R U . . .
C25 C 0.49518(18) 0.23239(11) 0.72276(13) 0.0285(5) Uani 1 1 d . . . . .
H25A H 0.430009 0.215516 0.686076 0.043 Uiso 1 1 calc R U . . .
H25B H 0.462942 0.239635 0.772242 0.043 Uiso 1 1 calc R U . . .
H25C H 0.559727 0.195065 0.727224 0.043 Uiso 1 1 calc R U . . .
C26 C 0.53136(14) 0.47698(9) 0.77543(9) 0.0135(3) Uani 1 1 d . . . . .
C27 C 0.61866(15) 0.52831(9) 0.75420(10) 0.0145(3) Uani 1 1 d . . . . .
C28 C 0.69654(15) 0.56336(10) 0.80919(10) 0.0171(3) Uani 1 1 d . . . . .
H28 H 0.755712 0.597104 0.793680 0.020 Uiso 1 1 calc R U . . .
C29 C 0.68923(16) 0.54988(10) 0.88602(10) 0.0191(4) Uani 1 1 d . . . . .
C30 C 0.60027(16) 0.50132(10) 0.90695(10) 0.0179(4) Uani 1 1 d . . . . .
H30 H 0.592595 0.492447 0.959260 0.021 Uiso 1 1 calc R U . . .
C31 C 0.52161(15) 0.46510(9) 0.85319(10) 0.0152(3) Uani 1 1 d . . . . .
C32 C 0.63101(16) 0.54456(10) 0.67146(10) 0.0185(4) Uani 1 1 d . . . . .
H32A H 0.646656 0.498310 0.644871 0.028 Uiso 1 1 calc R U . . .
H32B H 0.698579 0.578957 0.666729 0.028 Uiso 1 1 calc R U . . .
H32C H 0.555789 0.566961 0.649099 0.028 Uiso 1 1 calc R U . . .
C33 C 0.77528(19) 0.58707(12) 0.94486(11) 0.0300(5) Uani 1 1 d . . . . .
H33A H 0.851204 0.599088 0.922530 0.045 Uiso 1 1 calc R U . . .
H33B H 0.792183 0.553515 0.987940 0.045 Uiso 1 1 calc R U . . .
H33C H 0.738250 0.632715 0.962260 0.045 Uiso 1 1 calc R U . . .
C34 C 0.42608(17) 0.41362(11) 0.87997(10) 0.0223(4) Uani 1 1 d . . . . .
H34A H 0.349049 0.440326 0.880877 0.033 Uiso 1 1 calc R U . . .
H34B H 0.451563 0.395822 0.931057 0.033 Uiso 1 1 calc R U . . .
H34C H 0.415656 0.371312 0.845334 0.033 Uiso 1 1 calc R U . . .
C14 C -0.10968(15) 0.41982(10) 0.61351(10) 0.0184(4) Uani 1 1 d . . . . .
H14 H -0.185226 0.420553 0.584022 0.022 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C13 2.0122(17) . ?
Rh1 C2 2.0340(18) . ?
Rh1 C4 2.0585(18) . ?
Rh1 N1 2.0919(15) . ?
Rh1 C1 2.1833(17) . ?
Rh1 B1 2.5162(19) . ?
C1 C2 1.388(3) . ?
C1 B1 1.575(2) . ?
C1 H1 0.9500 . ?
B1 N1 1.393(2) . ?
B1 C26 1.604(2) . ?
N1 C22 1.460(2) . ?
N2 C4 1.365(2) . ?
N2 C6 1.389(2) . ?
N2 C10 1.469(2) . ?
C2 C3 1.319(3) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
N3 C4 1.371(2) . ?
N3 C5 1.391(2) . ?
N3 C7 1.471(2) . ?
N5 C13 1.373(2) . ?
N5 C15 1.386(2) . ?
N5 C16 1.474(2) . ?
C5 C6 1.340(3) . ?
C5 H5 0.9500 . ?
N4 C13 1.371(2) . ?
N4 C14 1.384(2) . ?
N4 C19 1.471(2) . ?
C8 C7 1.523(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 C9 1.528(3) . ?
C7 H7 1.0000 . ?
C6 H6 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.523(3) . ?
C10 C11 1.525(3) . ?
C10 H10 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 C14 1.337(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.525(3) . ?
C16 C18 1.528(3) . ?
C16 H16 1.0000 . ?
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 C21 1.523(3) . ?
C19 C20 1.524(3) . ?
C19 H19 1.0000 . ?
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 C25 1.523(3) . ?
C22 C23 1.529(2) . ?
C22 C24 1.541(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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.405(2) . ?
C26 C27 1.410(2) . ?
C27 C28 1.399(2) . ?
C27 C32 1.510(2) . ?
C28 C29 1.390(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(3) . ?
C29 C33 1.512(2) . ?
C30 C31 1.400(2) . ?
C30 H30 0.9500 . ?
C31 C34 1.511(2) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 Rh1 C2 91.33(7) . . ?
C13 Rh1 C4 90.00(7) . . ?
C2 Rh1 C4 138.72(7) . . ?
C13 Rh1 N1 161.60(6) . . ?
C2 Rh1 N1 84.50(6) . . ?
C4 Rh1 N1 104.94(6) . . ?
C13 Rh1 C1 96.70(7) . . ?
C2 Rh1 C1 38.21(7) . . ?
C4 Rh1 C1 172.52(7) . . ?
N1 Rh1 C1 69.15(6) . . ?
C13 Rh1 B1 128.92(7) . . ?
C2 Rh1 B1 66.95(7) . . ?
C4 Rh1 B1 137.07(6) . . ?
N1 Rh1 B1 33.61(6) . . ?
C1 Rh1 B1 38.35(6) . . ?
C2 C1 B1 118.02(16) . . ?
C2 C1 Rh1 65.06(10) . . ?
B1 C1 Rh1 82.34(10) . . ?
C2 C1 H1 121.0 . . ?
B1 C1 H1 121.0 . . ?
Rh1 C1 H1 122.6 . . ?
N1 B1 C1 109.57(15) . . ?
N1 B1 C26 130.60(16) . . ?
C1 B1 C26 119.82(15) . . ?
N1 B1 Rh1 56.24(9) . . ?
C1 B1 Rh1 59.31(9) . . ?
C26 B1 Rh1 156.21(12) . . ?
B1 N1 C22 130.65(15) . . ?
B1 N1 Rh1 90.15(10) . . ?
C22 N1 Rh1 138.16(11) . . ?
C4 N2 C6 112.04(15) . . ?
C4 N2 C10 123.72(14) . . ?
C6 N2 C10 124.22(15) . . ?
C3 C2 C1 148.76(19) . . ?
C3 C2 Rh1 134.08(16) . . ?
C1 C2 Rh1 76.73(10) . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 H3B 120.0 . . ?
H3A C3 H3B 120.0 . . ?
C4 N3 C5 111.16(15) . . ?
C4 N3 C7 124.76(15) . . ?
C5 N3 C7 123.91(15) . . ?
C13 N5 C15 111.73(14) . . ?
C13 N5 C16 125.04(14) . . ?
C15 N5 C16 123.11(14) . . ?
C6 C5 N3 107.26(16) . . ?
C6 C5 H5 126.4 . . ?
N3 C5 H5 126.4 . . ?
C13 N4 C14 111.68(14) . . ?
C13 N4 C19 124.49(14) . . ?
C14 N4 C19 123.82(14) . . ?
N2 C4 N3 103.20(14) . . ?
N2 C4 Rh1 126.61(12) . . ?
N3 C4 Rh1 129.85(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C7 C8 111.21(16) . . ?
N3 C7 C9 109.87(17) . . ?
C8 C7 C9 109.69(17) . . ?
N3 C7 H7 108.7 . . ?
C8 C7 H7 108.7 . . ?
C9 C7 H7 108.7 . . ?
C5 C6 N2 106.33(16) . . ?
C5 C6 H6 126.8 . . ?
N2 C6 H6 126.8 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C12 110.98(15) . . ?
N2 C10 C11 109.86(15) . . ?
C12 C10 C11 112.72(16) . . ?
N2 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
N4 C13 N5 102.71(14) . . ?
N4 C13 Rh1 131.86(12) . . ?
N5 C13 Rh1 125.42(12) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C15 N5 106.78(15) . . ?
C14 C15 H15 126.6 . . ?
N5 C15 H15 126.6 . . ?
N5 C16 C17 109.79(15) . . ?
N5 C16 C18 111.00(15) . . ?
C17 C16 C18 110.93(16) . . ?
N5 C16 H16 108.3 . . ?
C17 C16 H16 108.3 . . ?
C18 C16 H16 108.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C21 111.10(15) . . ?
N4 C19 C20 110.22(15) . . ?
C21 C19 C20 111.98(15) . . ?
N4 C19 H19 107.8 . . ?
C21 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C25 110.61(14) . . ?
N1 C22 C23 113.38(15) . . ?
C25 C22 C23 108.08(16) . . ?
N1 C22 C24 107.63(15) . . ?
C25 C22 C24 110.30(16) . . ?
C23 C22 C24 106.77(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 117.90(15) . . ?
C31 C26 B1 122.88(15) . . ?
C27 C26 B1 119.22(15) . . ?
C28 C27 C26 120.56(16) . . ?
C28 C27 C32 119.30(15) . . ?
C26 C27 C32 120.12(15) . . ?
C29 C28 C27 121.45(16) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 117.90(16) . . ?
C30 C29 C33 121.12(17) . . ?
C28 C29 C33 120.98(17) . . ?
C29 C30 C31 121.90(16) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C26 120.21(16) . . ?
C30 C31 C34 119.10(16) . . ?
C26 C31 C34 120.69(15) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C15 C14 N4 107.09(15) . . ?
C15 C14 H14 126.5 . . ?
N4 C14 H14 126.5 . . ?

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
C2 C1 B1 N1 -30.1(2) . . . . ?
Rh1 C1 B1 N1 26.26(13) . . . . ?
C2 C1 B1 C26 151.21(16) . . . . ?
Rh1 C1 B1 C26 -152.41(14) . . . . ?
C2 C1 B1 Rh1 -56.39(13) . . . . ?
C1 B1 N1 C22 162.93(16) . . . . ?
C26 B1 N1 C22 -18.6(3) . . . . ?
Rh1 B1 N1 C22 -169.8(2) . . . . ?
C1 B1 N1 Rh1 -27.23(13) . . . . ?
C26 B1 N1 Rh1 151.24(17) . . . . ?
B1 C1 C2 C3 -106.1(3) . . . . ?
Rh1 C1 C2 C3 -171.6(4) . . . . ?
B1 C1 C2 Rh1 65.54(14) . . . . ?
C4 N3 C5 C6 -0.6(2) . . . . ?
C7 N3 C5 C6 174.99(17) . . . . ?
C6 N2 C4 N3 -0.52(19) . . . . ?
C10 N2 C4 N3 177.85(15) . . . . ?
C6 N2 C4 Rh1 173.32(12) . . . . ?
C10 N2 C4 Rh1 -8.3(2) . . . . ?
C5 N3 C4 N2 0.65(19) . . . . ?
C7 N3 C4 N2 -174.85(16) . . . . ?
C5 N3 C4 Rh1 -172.91(13) . . . . ?
C7 N3 C4 Rh1 11.6(3) . . . . ?
C4 N3 C7 C8 -117.8(2) . . . . ?
C5 N3 C7 C8 67.3(2) . . . . ?
C4 N3 C7 C9 120.59(19) . . . . ?
C5 N3 C7 C9 -54.4(2) . . . . ?
N3 C5 C6 N2 0.2(2) . . . . ?
C4 N2 C6 C5 0.2(2) . . . . ?
C10 N2 C6 C5 -178.16(16) . . . . ?
C4 N2 C10 C12 -114.99(19) . . . . ?
C6 N2 C10 C12 63.2(2) . . . . ?
C4 N2 C10 C11 119.67(18) . . . . ?
C6 N2 C10 C11 -62.2(2) . . . . ?
C14 N4 C13 N5 0.02(18) . . . . ?
C19 N4 C13 N5 -179.35(15) . . . . ?
C14 N4 C13 Rh1 -179.15(13) . . . . ?
C19 N4 C13 Rh1 1.5(2) . . . . ?
C15 N5 C13 N4 -0.14(18) . . . . ?
C16 N5 C13 N4 -176.20(15) . . . . ?
C15 N5 C13 Rh1 179.10(12) . . . . ?
C16 N5 C13 Rh1 3.0(2) . . . . ?
C13 N5 C15 C14 0.2(2) . . . . ?
C16 N5 C15 C14 176.35(15) . . . . ?
C13 N5 C16 C17 116.27(18) . . . . ?
C15 N5 C16 C17 -59.4(2) . . . . ?
C13 N5 C16 C18 -120.73(18) . . . . ?
C15 N5 C16 C18 63.6(2) . . . . ?
C13 N4 C19 C21 -120.87(18) . . . . ?
C14 N4 C19 C21 59.8(2) . . . . ?
C13 N4 C19 C20 114.40(18) . . . . ?
C14 N4 C19 C20 -64.9(2) . . . . ?
B1 N1 C22 C25 132.22(19) . . . . ?
Rh1 N1 C22 C25 -32.4(2) . . . . ?
B1 N1 C22 C23 10.6(3) . . . . ?
Rh1 N1 C22 C23 -154.02(14) . . . . ?
B1 N1 C22 C24 -107.2(2) . . . . ?
Rh1 N1 C22 C24 88.12(19) . . . . ?
N1 B1 C26 C31 -72.8(2) . . . . ?
C1 B1 C26 C31 105.49(19) . . . . ?
Rh1 B1 C26 C31 24.6(4) . . . . ?
N1 B1 C26 C27 106.8(2) . . . . ?
C1 B1 C26 C27 -74.8(2) . . . . ?
Rh1 B1 C26 C27 -155.7(2) . . . . ?
C31 C26 C27 C28 3.0(2) . . . . ?
B1 C26 C27 C28 -176.75(15) . . . . ?
C31 C26 C27 C32 -178.56(15) . . . . ?
B1 C26 C27 C32 1.7(2) . . . . ?
C26 C27 C28 C29 -1.1(3) . . . . ?
C32 C27 C28 C29 -179.61(16) . . . . ?
C27 C28 C29 C30 -1.2(3) . . . . ?
C27 C28 C29 C33 178.94(17) . . . . ?
C28 C29 C30 C31 1.6(3) . . . . ?
C33 C29 C30 C31 -178.52(17) . . . . ?
C29 C30 C31 C26 0.3(3) . . . . ?
C29 C30 C31 C34 -179.37(17) . . . . ?
C27 C26 C31 C30 -2.6(2) . . . . ?
B1 C26 C31 C30 177.14(16) . . . . ?
C27 C26 C31 C34 177.10(16) . . . . ?
B1 C26 C31 C34 -3.2(2) . . . . ?
N5 C15 C14 N4 -0.18(19) . . . . ?
C13 N4 C14 C15 0.1(2) . . . . ?
C19 N4 C14 C15 179.48(15) . . . . ?

_refine_diff_density_max         0.350
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.056

