#------------------------------------------------------------------------------
#$Date: 2015-09-22 12:40:24 +0300 (Tue, 22 Sep 2015) $
#$Revision: 158225 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/78/7117816.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_7117816
loop_
_publ_author_name
'Sabrina I. Kallane'
'Thomas Braun'
'Michael Teltewskoi'
'Beatrice Braun'
'Roy Herrmann'
'Reik Laubenstein'
_publ_section_title
;
 Remarkable reactivity of a rhodium(I) boryl complex towards CO2 and CS2:
 isolation of a carbido complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              14613
_journal_paper_doi               10.1039/C5cc05606C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C19 H42 B O4 P2 Rh, C6 H13 B O3'
_chemical_formula_sum            'C25 H55 B2 O7 P2 Rh'
_chemical_formula_weight         654.16
_chemical_name_systematic        2xHOBpin
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-03 deposited with the CCDC.
2015-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.209(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9348(7)
_cell_length_b                   25.1626(17)
_cell_length_c                   12.1658(8)
_cell_measurement_reflns_used    8094
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.33
_cell_volume                     3342.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            92665
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.416
_diffrn_reflns_theta_min         2.331
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.6352
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0316P)²+2.7471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0606
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                5917
_reflns_number_total             6154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc05606c2.cif
_cod_data_source_block           sk301
_cod_database_code               7117816
_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   0.756
_shelx_estimated_absorpt_t_max   0.927
_shelxl_version_number           2013-4
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'
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 0.44939(2) 0.38339(2) 0.12556(2) 0.01178(5) Uani 1 1 d . . . . .
P1 P 0.61733(4) 0.41378(2) 0.23170(3) 0.01310(9) Uani 1 1 d . . . . .
P2 P 0.27449(4) 0.35344(2) 0.02749(3) 0.01491(9) Uani 1 1 d . . . . .
O1 O 0.41918(10) 0.33709(4) 0.26141(9) 0.0161(2) Uani 1 1 d . . . . .
O3 O 0.35226(15) 0.32411(6) 0.44330(11) 0.0342(3) Uani 1 1 d . . . . .
O4 O 0.50966(12) 0.44595(5) -0.06936(10) 0.0239(3) Uani 1 1 d . . . . .
O5 O 0.30174(11) 0.20979(5) 0.23676(11) 0.0230(3) Uani 1 1 d . . . . .
O6 O 0.45392(12) 0.14830(5) 0.26528(14) 0.0360(4) Uani 1 1 d . . . . .
O7 O 0.51154(11) 0.23945(5) 0.25656(10) 0.0215(3) Uani 1 1 d . . . . .
H7 H 0.4779 0.2692 0.2468 0.032 Uiso 1 1 calc R U . . .
B1 B 0.34568(17) 0.34828(8) 0.34114(16) 0.0185(4) Uani 1 1 d . . . . .
B2 B 0.42593(18) 0.20149(8) 0.25344(16) 0.0192(4) Uani 1 1 d . . . . .
C1 C 0.71534(16) 0.36018(7) 0.28675(14) 0.0201(4) Uani 1 1 d . . . . .
H1A H 0.7799 0.3753 0.3378 0.024 Uiso 1 1 calc R U . . .
H1B H 0.6658 0.3354 0.3291 0.024 Uiso 1 1 calc R U . . .
C2 C 0.7752(2) 0.32962(9) 0.19573(17) 0.0350(5) Uani 1 1 d . . . . .
H2A H 0.7115 0.3146 0.1450 0.052 Uiso 1 1 calc R U . . .
H2B H 0.8256 0.3008 0.2283 0.052 Uiso 1 1 calc R U . . .
H2C H 0.8269 0.3538 0.1554 0.052 Uiso 1 1 calc R U . . .
C3 C 0.72094(15) 0.46013(7) 0.16740(14) 0.0192(3) Uani 1 1 d . . . . .
H3A H 0.7481 0.4435 0.0991 0.023 Uiso 1 1 calc R U . . .
H3B H 0.6738 0.4924 0.1457 0.023 Uiso 1 1 calc R U . . .
C4 C 0.83479(17) 0.47731(8) 0.23705(16) 0.0266(4) Uani 1 1 d . . . . .
H4A H 0.8100 0.4933 0.3058 0.040 Uiso 1 1 calc R U . . .
H4B H 0.8809 0.5034 0.1961 0.040 Uiso 1 1 calc R U . . .
H4C H 0.8865 0.4462 0.2540 0.040 Uiso 1 1 calc R U . . .
C5 C 0.57234(15) 0.44796(7) 0.35611(13) 0.0180(3) Uani 1 1 d . . . . .
H5A H 0.5346 0.4220 0.4050 0.022 Uiso 1 1 calc R U . . .
H5B H 0.6465 0.4624 0.3959 0.022 Uiso 1 1 calc R U . . .
C6 C 0.48198(18) 0.49321(8) 0.33105(16) 0.0275(4) Uani 1 1 d . . . . .
H6A H 0.5198 0.5197 0.2848 0.041 Uiso 1 1 calc R U . . .
H6B H 0.4601 0.5098 0.4001 0.041 Uiso 1 1 calc R U . . .
H6C H 0.4080 0.4791 0.2922 0.041 Uiso 1 1 calc R U . . .
C7 C 0.17114(15) 0.31386(7) 0.10611(14) 0.0180(3) Uani 1 1 d . . . . .
H7A H 0.2186 0.2843 0.1411 0.022 Uiso 1 1 calc R U . . .
H7B H 0.1415 0.3363 0.1659 0.022 Uiso 1 1 calc R U . . .
C8 C 0.05966(16) 0.29032(8) 0.04186(15) 0.0244(4) Uani 1 1 d . . . . .
H8A H 0.0126 0.3189 0.0048 0.037 Uiso 1 1 calc R U . . .
H8B H 0.0079 0.2718 0.0928 0.037 Uiso 1 1 calc R U . . .
H8C H 0.0871 0.2651 -0.0131 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3067(2) 0.31260(10) -0.09150(17) 0.0401(6) Uani 1 1 d . . . . .
H9A H 0.2286 0.3015 -0.1298 0.048 Uiso 1 1 calc R U . . .
H9B H 0.3529 0.3339 -0.1436 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3805(2) 0.26366(12) -0.0576(3) 0.0687(10) Uani 1 1 d . . . . .
H10A H 0.4524 0.2743 -0.0110 0.103 Uiso 1 1 calc R U . . .
H10B H 0.4071 0.2455 -0.1234 0.103 Uiso 1 1 calc R U . . .
H10C H 0.3296 0.2396 -0.0163 0.103 Uiso 1 1 calc R U . . .
C11 C 0.18097(19) 0.40668(8) -0.0334(2) 0.0370(5) Uani 1 1 d . . . . .
H11A H 0.2287 0.4260 -0.0874 0.044 Uiso 1 1 calc R U . . .
H11B H 0.1082 0.3911 -0.0734 0.044 Uiso 1 1 calc R U . . .
C12 C 0.1395(2) 0.44533(10) 0.0515(3) 0.0605(8) Uani 1 1 d . . . . .
H12A H 0.0840 0.4273 0.0998 0.091 Uiso 1 1 calc R U . . .
H12B H 0.0967 0.4751 0.0144 0.091 Uiso 1 1 calc R U . . .
H12C H 0.2109 0.4587 0.0953 0.091 Uiso 1 1 calc R U . . .
O2A O 0.2598(7) 0.39438(19) 0.3326(6) 0.0155(10) Uani 0.511(3) 1 d . . P A 1
C13A C 0.1804(10) 0.3892(4) 0.4230(8) 0.0158(16) Uani 0.511(3) 1 d . . P A 1
C14A C 0.2599(4) 0.3565(2) 0.5094(4) 0.0187(10) Uani 0.511(3) 1 d . . P A 1
C15A C 0.1907(4) 0.31945(16) 0.5817(3) 0.0300(10) Uani 0.511(3) 1 d . . P A 1
H15A H 0.1349 0.3401 0.6253 0.045 Uiso 0.511(3) 1 calc R U P A 1
H15B H 0.2489 0.3002 0.6312 0.045 Uiso 0.511(3) 1 calc R U P A 1
H15C H 0.1435 0.2940 0.5355 0.045 Uiso 0.511(3) 1 calc R U P A 1
C16A C 0.3467(3) 0.39174(18) 0.5817(3) 0.0311(10) Uani 0.511(3) 1 d . . P A 1
H16A H 0.2990 0.4126 0.6321 0.047 Uiso 0.511(3) 1 calc R U P A 1
H16B H 0.3914 0.4157 0.5348 0.047 Uiso 0.511(3) 1 calc R U P A 1
H16C H 0.4051 0.3692 0.6244 0.047 Uiso 0.511(3) 1 calc R U P A 1
C17A C 0.0668(3) 0.35855(18) 0.3813(4) 0.0250(9) Uani 0.511(3) 1 d . . P A 1
H17A H 0.0300 0.3761 0.3155 0.037 Uiso 0.511(3) 1 calc R U P A 1
H17B H 0.0074 0.3577 0.4387 0.037 Uiso 0.511(3) 1 calc R U P A 1
H17C H 0.0899 0.3221 0.3628 0.037 Uiso 0.511(3) 1 calc R U P A 1
C18A C 0.1459(4) 0.44483(15) 0.4609(3) 0.0291(9) Uani 0.511(3) 1 d . . P A 1
H18A H 0.2205 0.4658 0.4762 0.044 Uiso 0.511(3) 1 calc R U P A 1
H18B H 0.1006 0.4421 0.5280 0.044 Uiso 0.511(3) 1 calc R U P A 1
H18C H 0.0945 0.4622 0.4030 0.044 Uiso 0.511(3) 1 calc R U P A 1
O2B O 0.2457(8) 0.3769(2) 0.3380(7) 0.0212(12) Uani 0.489(3) 1 d . . P A -2
C13B C 0.2005(10) 0.3793(5) 0.4487(8) 0.016(2) Uani 0.489(3) 1 d . . P A -2
C14B C 0.2571(4) 0.3288(2) 0.5035(4) 0.0201(10) Uani 0.489(3) 1 d . . P A -2
C15B C 0.2852(4) 0.33339(19) 0.6260(3) 0.0325(11) Uani 0.489(3) 1 d . . P A -2
H15D H 0.3230 0.3004 0.6537 0.049 Uiso 0.489(3) 1 calc R U P A -2
H15E H 0.2091 0.3397 0.6629 0.049 Uiso 0.489(3) 1 calc R U P A -2
H15F H 0.3417 0.3631 0.6410 0.049 Uiso 0.489(3) 1 calc R U P A -2
C16B C 0.1831(5) 0.27853(18) 0.4791(4) 0.0385(11) Uani 0.489(3) 1 d . . P A -2
H16D H 0.1604 0.2767 0.4001 0.058 Uiso 0.489(3) 1 calc R U P A -2
H16E H 0.1088 0.2791 0.5205 0.058 Uiso 0.489(3) 1 calc R U P A -2
H16F H 0.2324 0.2474 0.5008 0.058 Uiso 0.489(3) 1 calc R U P A -2
C17B C 0.0602(4) 0.3783(3) 0.4364(5) 0.0450(14) Uani 0.489(3) 1 d . . P A -2
H17D H 0.0303 0.4126 0.4075 0.067 Uiso 0.489(3) 1 calc R U P A -2
H17E H 0.0271 0.3719 0.5084 0.067 Uiso 0.489(3) 1 calc R U P A -2
H17F H 0.0336 0.3499 0.3854 0.067 Uiso 0.489(3) 1 calc R U P A -2
C18B C 0.2465(5) 0.43055(17) 0.5012(4) 0.0362(12) Uani 0.489(3) 1 d . . P A -2
H18D H 0.3362 0.4300 0.5086 0.054 Uiso 0.489(3) 1 calc R U P A -2
H18E H 0.2138 0.4342 0.5742 0.054 Uiso 0.489(3) 1 calc R U P A -2
H18F H 0.2194 0.4607 0.4549 0.054 Uiso 0.489(3) 1 calc R U P A -2
C18 C 0.48591(14) 0.42181(6) 0.00750(14) 0.0155(3) Uani 1 1 d . . . . .
C19 C 0.34076(17) 0.11886(7) 0.26148(17) 0.0238(4) Uani 1 1 d . . . . .
C20A C 0.2439(4) 0.15607(19) 0.2171(4) 0.0184(10) Uani 0.511(4) 1 d . . P B 1
C21A C 0.3339(4) 0.0767(2) 0.3395(5) 0.0457(14) Uani 0.511(4) 1 d . . P B 1
H21A H 0.3984 0.0507 0.3276 0.068 Uiso 0.511(4) 1 calc R U P B 1
H21B H 0.2536 0.0594 0.3302 0.068 Uiso 0.511(4) 1 calc R U P B 1
H21C H 0.3448 0.0911 0.4142 0.068 Uiso 0.511(4) 1 calc R U P B 1
C22A C 0.3419(6) 0.0996(2) 0.1416(5) 0.0592(18) Uani 0.511(4) 1 d . . P B 1
H22A H 0.4136 0.0769 0.1330 0.089 Uiso 0.511(4) 1 calc R U P B 1
H22B H 0.3457 0.1303 0.0924 0.089 Uiso 0.511(4) 1 calc R U P B 1
H22C H 0.2672 0.0793 0.1229 0.089 Uiso 0.511(4) 1 calc R U P B 1
C23A C 0.1238(4) 0.15520(17) 0.2746(4) 0.0268(9) Uani 0.511(4) 1 d . . P B 1
H23A H 0.1395 0.1639 0.3526 0.040 Uiso 0.511(4) 1 calc R U P B 1
H23B H 0.0872 0.1197 0.2678 0.040 Uiso 0.511(4) 1 calc R U P B 1
H23C H 0.0675 0.1814 0.2403 0.040 Uiso 0.511(4) 1 calc R U P B 1
C24A C 0.2187(3) 0.15139(15) 0.0933(3) 0.0254(9) Uani 0.511(4) 1 d . . P B 1
H24A H 0.1699 0.1819 0.0665 0.038 Uiso 0.511(4) 1 calc R U P B 1
H24B H 0.1735 0.1185 0.0764 0.038 Uiso 0.511(4) 1 calc R U P B 1
H24C H 0.2965 0.1508 0.0570 0.038 Uiso 0.511(4) 1 calc R U P B 1
C20B C 0.2391(4) 0.1648(2) 0.2682(6) 0.0251(11) Uani 0.489(4) 1 d . . P B -2
C21B C 0.3303(4) 0.1056(2) 0.3872(4) 0.0281(10) Uani 0.489(4) 1 d . . P B -2
H21D H 0.4015 0.0846 0.4137 0.042 Uiso 0.489(4) 1 calc R U P B -2
H21E H 0.2553 0.0852 0.3968 0.042 Uiso 0.489(4) 1 calc R U P B -2
H21F H 0.3276 0.1387 0.4294 0.042 Uiso 0.489(4) 1 calc R U P B -2
C22B C 0.3494(4) 0.06436(15) 0.2014(4) 0.0280(10) Uani 0.489(4) 1 d . . P B -2
H22D H 0.3657 0.0704 0.1240 0.042 Uiso 0.489(4) 1 calc R U P B -2
H22E H 0.2719 0.0451 0.2059 0.042 Uiso 0.489(4) 1 calc R U P B -2
H22F H 0.4161 0.0433 0.2367 0.042 Uiso 0.489(4) 1 calc R U P B -2
C23B C 0.1221(5) 0.1575(2) 0.1998(7) 0.0569(19) Uani 0.489(4) 1 d . . P B -2
H23D H 0.0721 0.1897 0.2036 0.085 Uiso 0.489(4) 1 calc R U P B -2
H23E H 0.0769 0.1272 0.2279 0.085 Uiso 0.489(4) 1 calc R U P B -2
H23F H 0.1406 0.1508 0.1232 0.085 Uiso 0.489(4) 1 calc R U P B -2
C24B C 0.2102(5) 0.1740(2) 0.3899(4) 0.0459(14) Uani 0.489(4) 1 d . . P B -2
H24D H 0.2868 0.1788 0.4345 0.069 Uiso 0.489(4) 1 calc R U P B -2
H24E H 0.1662 0.1431 0.4170 0.069 Uiso 0.489(4) 1 calc R U P B -2
H24F H 0.1592 0.2058 0.3953 0.069 Uiso 0.489(4) 1 calc R U P B -2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C18 Rh1 O1 176.13(6) . .
C18 Rh1 P1 93.63(5) . .
O1 Rh1 P1 84.11(3) . .
C18 Rh1 P2 88.70(5) . .
O1 Rh1 P2 93.68(3) . .
P1 Rh1 P2 176.838(15) . .
C1 P1 C3 105.22(8) . .
C1 P1 C5 102.89(8) . .
C3 P1 C5 104.78(8) . .
C1 P1 Rh1 113.04(6) . .
C3 P1 Rh1 117.55(6) . .
C5 P1 Rh1 112.00(6) . .
C7 P2 C11 105.43(9) . .
C7 P2 C9 105.19(9) . .
C11 P2 C9 102.77(12) . .
C7 P2 Rh1 115.20(6) . .
C11 P2 Rh1 113.49(7) . .
C9 P2 Rh1 113.58(7) . .
B1 O1 Rh1 126.69(11) . .
C14B O3 B1 117.4(3) . .
B1 O3 C14A 103.4(2) . .
B2 O5 C20B 109.5(2) . .
B2 O5 C20A 106.8(2) . .
B2 O6 C19 108.09(14) . .
B2 O7 H7 109.5 . .
O2B B1 O1 129.5(4) . .
O2B B1 O3 105.7(4) . .
O1 B1 O3 124.20(17) . .
O1 B1 O2A 121.3(3) . .
O3 B1 O2A 113.9(3) . .
O7 B2 O5 125.37(17) . .
O7 B2 O6 122.67(16) . .
O5 B2 O6 111.96(16) . .
C2 C1 P1 111.89(13) . .
C2 C1 H1A 109.2 . .
P1 C1 H1A 109.2 . .
C2 C1 H1B 109.2 . .
P1 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 P1 116.58(12) . .
C4 C3 H3A 108.1 . .
P1 C3 H3A 108.1 . .
C4 C3 H3B 108.1 . .
P1 C3 H3B 108.1 . .
H3A C3 H3B 107.3 . .
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 . .
C6 C5 P1 112.70(12) . .
C6 C5 H5A 109.1 . .
P1 C5 H5A 109.1 . .
C6 C5 H5B 109.1 . .
P1 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
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 . .
C8 C7 P2 116.38(12) . .
C8 C7 H7A 108.2 . .
P2 C7 H7A 108.2 . .
C8 C7 H7B 108.2 . .
P2 C7 H7B 108.2 . .
H7A C7 H7B 107.3 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 P2 111.39(17) . .
C10 C9 H9A 109.4 . .
P2 C9 H9A 109.4 . .
C10 C9 H9B 109.4 . .
P2 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
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 . .
C12 C11 P2 112.37(16) . .
C12 C11 H11A 109.1 . .
P2 C11 H11A 109.1 . .
C12 C11 H11B 109.1 . .
P2 C11 H11B 109.1 . .
H11A C11 H11B 107.9 . .
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 . .
C13A O2A B1 106.2(5) . .
O2A C13A C18A 108.5(7) . .
O2A C13A C17A 107.7(8) . .
C18A C13A C17A 110.7(7) . .
O2A C13A C14A 103.0(7) . .
C18A C13A C14A 114.7(8) . .
C17A C13A C14A 111.7(7) . .
C15A C14A C16A 109.6(4) . .
C15A C14A O3 109.7(4) . .
C16A C14A O3 101.5(3) . .
C15A C14A C13A 116.0(5) . .
C16A C14A C13A 112.6(6) . .
O3 C14A C13A 106.3(5) . .
C14A C15A H15A 109.5 . .
C14A C15A H15B 109.5 . .
H15A C15A H15B 109.5 . .
C14A C15A H15C 109.5 . .
H15A C15A H15C 109.5 . .
H15B C15A H15C 109.5 . .
C14A C16A H16A 109.5 . .
C14A C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C14A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C13A C17A H17A 109.5 . .
C13A C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C13A C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C13A C18A H18A 109.5 . .
C13A C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C13A C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
B1 O2B C13B 108.7(6) . .
O2B C13B C18B 107.6(8) . .
O2B C13B C17B 107.3(7) . .
C18B C13B C17B 111.2(8) . .
O2B C13B C14B 102.5(7) . .
C18B C13B C14B 113.7(7) . .
C17B C13B C14B 113.7(8) . .
O3 C14B C15B 115.8(4) . .
O3 C14B C16B 104.2(4) . .
C15B C14B C16B 109.5(4) . .
O3 C14B C13B 98.2(5) . .
C15B C14B C13B 114.6(6) . .
C16B C14B C13B 113.8(6) . .
C14B C15B H15D 109.5 . .
C14B C15B H15E 109.5 . .
H15D C15B H15E 109.5 . .
C14B C15B H15F 109.5 . .
H15D C15B H15F 109.5 . .
H15E C15B H15F 109.5 . .
C14B C16B H16D 109.5 . .
C14B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C14B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C13B C17B H17D 109.5 . .
C13B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C13B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C13B C18B H18D 109.5 . .
C13B C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C13B C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
O4 C18 Rh1 179.09(15) . .
C21A C19 O6 116.0(3) . .
C21A C19 C20A 130.1(3) . .
O6 C19 C20A 106.3(2) . .
C21A C19 C22A 113.6(4) . .
O6 C19 C22A 98.0(2) . .
C20A C19 C22A 84.1(4) . .
O6 C19 C22B 113.1(2) . .
O6 C19 C21B 100.8(2) . .
C22B C19 C21B 106.1(3) . .
O6 C19 C20B 102.9(2) . .
C22B C19 C20B 135.7(3) . .
C21B C19 C20B 90.9(3) . .
C19 C20A O5 102.8(3) . .
C19 C20A C24A 113.3(4) . .
O5 C20A C24A 106.2(3) . .
C19 C20A C23A 116.0(4) . .
O5 C20A C23A 107.8(3) . .
C24A C20A C23A 110.0(4) . .
C19 C20A C22A 48.9(3) . .
O5 C20A C22A 118.2(3) . .
C24A C20A C22A 64.5(3) . .
C23A C20A C22A 133.5(4) . .
C19 C21A H21A 109.5 . .
C19 C21A H21B 109.5 . .
H21A C21A H21B 109.5 . .
C19 C21A H21C 109.5 . .
H21A C21A H21C 109.5 . .
H21B C21A H21C 109.5 . .
C19 C22A C20A 47.0(2) . .
C19 C22A H22A 109.5 . .
C20A C22A H22A 154.3 . .
C19 C22A H22B 109.5 . .
C20A C22A H22B 76.4 . .
H22A C22A H22B 109.5 . .
C19 C22A H22C 109.5 . .
C20A C22A H22C 90.9 . .
H22A C22A H22C 109.5 . .
H22B C22A H22C 109.5 . .
C20A C23A H23A 109.5 . .
C20A C23A H23B 109.5 . .
H23A C23A H23B 109.5 . .
C20A C23A H23C 109.5 . .
H23A C23A H23C 109.5 . .
H23B C23A H23C 109.5 . .
C20A C24A H24A 109.5 . .
C20A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C20A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
O5 C20B C23B 111.5(4) . .
O5 C20B C24B 105.8(4) . .
C23B C20B C24B 109.6(5) . .
O5 C20B C19 102.7(3) . .
C23B C20B C19 117.1(5) . .
C24B C20B C19 109.5(4) . .
C19 C21B H21D 109.5 . .
C19 C21B H21E 109.5 . .
H21D C21B H21E 109.5 . .
C19 C21B H21F 109.5 . .
H21D C21B H21F 109.5 . .
H21E C21B H21F 109.5 . .
C19 C22B H22D 109.5 . .
C19 C22B H22E 109.5 . .
H22D C22B H22E 109.5 . .
C19 C22B H22F 109.5 . .
H22D C22B H22F 109.5 . .
H22E C22B H22F 109.5 . .
C20B C23B H23D 109.5 . .
C20B C23B H23E 109.5 . .
H23D C23B H23E 109.5 . .
C20B C23B H23F 109.5 . .
H23D C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
C20B C24B H24D 109.5 . .
C20B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C20B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C18 1.7948(17) .
Rh1 O1 2.0638(11) .
Rh1 P1 2.3150(4) .
Rh1 P2 2.3224(4) .
P1 C1 1.8264(17) .
P1 C3 1.8317(17) .
P1 C5 1.8318(17) .
P2 C7 1.8180(17) .
P2 C11 1.8176(19) .
P2 C9 1.826(2) .
O1 B1 1.324(2) .
O3 C14B 1.311(5) .
O3 B1 1.382(2) .
O3 C14A 1.556(5) .
O4 C18 1.157(2) .
O5 B2 1.378(2) .
O5 C20B 1.387(5) .
O5 C20A 1.506(5) .
O6 B2 1.379(2) .
O6 C19 1.441(2) .
O7 B2 1.337(2) .
O7 H7 0.8400 .
B1 O2B 1.308(9) .
B1 O2A 1.492(7) .
C1 C2 1.525(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.529(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.527(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.530(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.517(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.506(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
O2A C13A 1.445(14) .
C13A C18A 1.527(12) .
C13A C17A 1.526(13) .
C13A C14A 1.561(7) .
C14A C15A 1.514(6) .
C14A C16A 1.538(6) .
C15A H15A 0.9800 .
C15A H15B 0.9800 .
C15A H15C 0.9800 .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C18A H18A 0.9800 .
C18A H18B 0.9800 .
C18A H18C 0.9800 .
O2B C13B 1.461(13) .
C13B C18B 1.512(13) .
C13B C17B 1.533(12) .
C13B C14B 1.549(9) .
C14B C15B 1.509(6) .
C14B C16B 1.522(7) .
C15B H15D 0.9800 .
C15B H15E 0.9800 .
C15B H15F 0.9800 .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
C19 C21A 1.428(5) .
C19 C20A 1.492(5) .
C19 C22A 1.538(6) .
C19 C22B 1.559(4) .
C19 C21B 1.576(5) .
C19 C20B 1.609(5) .
C20A C24A 1.520(6) .
C20A C23A 1.522(6) .
C20A C22A 2.030(8) .
C21A H21A 0.9800 .
C21A H21B 0.9800 .
C21A H21C 0.9800 .
C22A H22A 0.9800 .
C22A H22B 0.9800 .
C22A H22C 0.9800 .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C20B C23B 1.498(8) .
C20B C24B 1.549(8) .
C21B H21D 0.9800 .
C21B H21E 0.9800 .
C21B H21F 0.9800 .
C22B H22D 0.9800 .
C22B H22E 0.9800 .
C22B H22F 0.9800 .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 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
Rh1 O1 B1 O2B 28.5(4) . . . .
Rh1 O1 B1 O3 -161.85(13) . . . .
Rh1 O1 B1 O2A 9.0(4) . . . .
C14B O3 B1 O2B 8.5(4) . . . .
C14A O3 B1 O2B -15.8(4) . . . .
C14B O3 B1 O1 -163.2(3) . . . .
C14A O3 B1 O1 172.5(2) . . . .
C14B O3 B1 O2A 25.3(4) . . . .
C14A O3 B1 O2A 1.1(4) . . . .
C20B O5 B2 O7 -163.7(3) . . . .
C20A O5 B2 O7 168.9(3) . . . .
C20B O5 B2 O6 17.2(4) . . . .
C20A O5 B2 O6 -10.1(3) . . . .
C19 O6 B2 O7 178.11(17) . . . .
C19 O6 B2 O5 -2.8(2) . . . .
C3 P1 C1 C2 -64.35(16) . . . .
C5 P1 C1 C2 -173.82(14) . . . .
Rh1 P1 C1 C2 65.18(15) . . . .
C1 P1 C3 C4 -49.99(16) . . . .
C5 P1 C3 C4 58.12(15) . . . .
Rh1 P1 C3 C4 -176.81(12) . . . .
C1 P1 C5 C6 -176.44(13) . . . .
C3 P1 C5 C6 73.75(14) . . . .
Rh1 P1 C5 C6 -54.74(14) . . . .
C11 P2 C7 C8 58.20(16) . . . .
C9 P2 C7 C8 -50.00(16) . . . .
Rh1 P2 C7 C8 -175.87(11) . . . .
C7 P2 C9 C10 -67.30(17) . . . .
C11 P2 C9 C10 -177.43(16) . . . .
Rh1 P2 C9 C10 59.56(17) . . . .
C7 P2 C11 C12 68.42(18) . . . .
C9 P2 C11 C12 178.37(17) . . . .
Rh1 P2 C11 C12 -58.55(18) . . . .
O2B B1 O2A C13A 47.4(19) . . . .
O1 B1 O2A C13A 170.3(5) . . . .
O3 B1 O2A C13A -18.0(7) . . . .
B1 O2A C13A C18A 147.4(5) . . . .
B1 O2A C13A C17A -92.6(6) . . . .
B1 O2A C13A C14A 25.5(9) . . . .
C14B O3 C14A C15A 15.6(5) . . . .
B1 O3 C14A C15A 141.1(3) . . . .
C14B O3 C14A C16A 131.5(8) . . . .
B1 O3 C14A C16A -103.0(3) . . . .
C14B O3 C14A C13A -110.6(10) . . . .
B1 O3 C14A C13A 14.9(6) . . . .
O2A C13A C14A C15A -147.7(6) . . . .
C18A C13A C14A C15A 94.6(8) . . . .
C17A C13A C14A C15A -32.4(10) . . . .
O2A C13A C14A C16A 84.9(8) . . . .
C18A C13A C14A C16A -32.8(9) . . . .
C17A C13A C14A C16A -159.7(6) . . . .
O2A C13A C14A O3 -25.4(8) . . . .
C18A C13A C14A O3 -143.1(6) . . . .
C17A C13A C14A O3 89.9(8) . . . .
O1 B1 O2B C13B -177.5(6) . . . .
O3 B1 O2B C13B 11.3(7) . . . .
O2A B1 O2B C13B -109(2) . . . .
B1 O2B C13B C18B 96.5(6) . . . .
B1 O2B C13B C17B -143.6(6) . . . .
B1 O2B C13B C14B -23.6(9) . . . .
B1 O3 C14B C15B -144.6(4) . . . .
C14A O3 C14B C15B -81.5(8) . . . .
B1 O3 C14B C16B 95.1(4) . . . .
C14A O3 C14B C16B 158.2(9) . . . .
B1 O3 C14B C13B -22.1(6) . . . .
C14A O3 C14B C13B 41.0(6) . . . .
O2B C13B C14B O3 25.9(8) . . . .
C18B C13B C14B O3 -90.0(7) . . . .
C17B C13B C14B O3 141.3(7) . . . .
O2B C13B C14B C15B 149.2(6) . . . .
C18B C13B C14B C15B 33.4(9) . . . .
C17B C13B C14B C15B -95.3(8) . . . .
O2B C13B C14B C16B -83.7(8) . . . .
C18B C13B C14B C16B 160.5(6) . . . .
C17B C13B C14B C16B 31.8(9) . . . .
B2 O6 C19 C21A -138.0(4) . . . .
B2 O6 C19 C20A 14.7(3) . . . .
B2 O6 C19 C22A 100.8(3) . . . .
B2 O6 C19 C22B 143.4(2) . . . .
B2 O6 C19 C21B -103.7(3) . . . .
B2 O6 C19 C20B -10.3(3) . . . .
C21A C19 C20A O5 127.6(4) . . . .
O6 C19 C20A O5 -19.7(3) . . . .
C22A C19 C20A O5 -116.4(3) . . . .
C22B C19 C20A O5 -146.6(3) . . . .
C21B C19 C20A O5 90.0(3) . . . .
C20B C19 C20A O5 65.7(7) . . . .
C21A C19 C20A C24A -118.3(5) . . . .
O6 C19 C20A C24A 94.4(3) . . . .
C22A C19 C20A C24A -2.2(4) . . . .
C22B C19 C20A C24A -32.4(4) . . . .
C21B C19 C20A C24A -155.8(3) . . . .
C20B C19 C20A C24A 179.8(10) . . . .
C21A C19 C20A C23A 10.3(7) . . . .
O6 C19 C20A C23A -137.0(3) . . . .
C22A C19 C20A C23A 126.3(4) . . . .
C22B C19 C20A C23A 96.1(4) . . . .
C21B C19 C20A C23A -27.3(5) . . . .
C20B C19 C20A C23A -51.6(7) . . . .
C21A C19 C20A C22A -116.0(5) . . . .
O6 C19 C20A C22A 96.7(2) . . . .
C22B C19 C20A C22A -30.2(3) . . . .
C21B C19 C20A C22A -153.6(3) . . . .
C20B C19 C20A C22A -177.9(8) . . . .
B2 O5 C20A C19 18.2(3) . . . .
C20B O5 C20A C19 -81.9(8) . . . .
B2 O5 C20A C24A -101.0(3) . . . .
C20B O5 C20A C24A 158.9(10) . . . .
B2 O5 C20A C23A 141.2(3) . . . .
C20B O5 C20A C23A 41.1(6) . . . .
B2 O5 C20A C22A -31.8(4) . . . .
C20B O5 C20A C22A -131.8(9) . . . .
C21A C19 C22A C20A 131.4(3) . . . .
O6 C19 C22A C20A -105.6(2) . . . .
C22B C19 C22A C20A 139.0(4) . . . .
C21B C19 C22A C20A 127.2(6) . . . .
C20B C19 C22A C20A 0.9(3) . . . .
B2 O5 C20B C23B -148.2(5) . . . .
C20A O5 C20B C23B -59.6(8) . . . .
B2 O5 C20B C24B 92.8(4) . . . .
C20A O5 C20B C24B -178.6(10) . . . .
B2 O5 C20B C19 -22.1(4) . . . .
C20A O5 C20B C19 66.6(7) . . . .
C21A C19 C20B O5 147.3(4) . . . .
O6 C19 C20B O5 19.6(4) . . . .
C20A C19 C20B O5 -81.4(8) . . . .
C22A C19 C20B O5 -83.5(4) . . . .
C22B C19 C20B O5 -124.7(4) . . . .
C21B C19 C20B O5 120.9(4) . . . .
C21A C19 C20B C23B -90.2(7) . . . .
O6 C19 C20B C23B 142.1(5) . . . .
C20A C19 C20B C23B 41.1(7) . . . .
C22A C19 C20B C23B 38.9(6) . . . .
C22B C19 C20B C23B -2.2(8) . . . .
C21B C19 C20B C23B -116.6(5) . . . .
C21A C19 C20B C24B 35.2(5) . . . .
O6 C19 C20B C24B -92.5(3) . . . .
C20A C19 C20B C24B 166.6(10) . . . .
C22A C19 C20B C24B 164.4(4) . . . .
C22B C19 C20B C24B 123.2(4) . . . .
C21B C19 C20B C24B 8.8(4) . . . .
