#------------------------------------------------------------------------------
#$Date: 2020-08-05 04:17:06 +0300 (Wed, 05 Aug 2020) $
#$Revision: 254816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/87/1558778.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1558778
loop_
_publ_author_name
'Heß, Merlin'
'Stennett, Thomas'
'Fantuzzi, Felipe'
'Bertermann, Rüdiger'
'Schock, Marvin'
'Schäfer, Marius'
'Thiess, Torsten'
'Braunschweig, Holger'
_publ_section_title
;
 Diverse Ring-Opening Reactions of Rhodium η4-Azaborete Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02283G
_journal_year                    2020
_chemical_absolute_configuration unk
_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
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-15 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.577(5)
_cell_length_b                   8.0109(19)
_cell_length_c                   34.845(8)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.58
_cell_volume                     6023(2)
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            122323
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.338
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.069
_refine_diff_density_max         1.291
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.13(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         13278
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0278P)²+27.7732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                11104
_reflns_number_total             13278
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02283g2.cif
_cod_data_source_block           test_a_CCDC26
_cod_database_code               1558778
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.952
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'
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 . . .
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'
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
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_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_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) . . . . ?
