#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:05:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179092 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305480.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_4305480
loop_
_publ_author_name
'Laurence Carlton'
'Lebohang V. Mokoena'
'Manuel A. Fernandes'
_publ_contact_author_address
;Molecular Sciences Institute
School of Chemistry
University of the Witwatersrand
PO Wits 2050
Johannesburg
South Africa
;
_publ_contact_author_email       laurence.carlton@wits.ac.za
_publ_contact_author_fax         'Int +27 11 7176749'
_publ_contact_author_name        'Laurence Carlton'
_publ_contact_author_phone       'Int +27 11 7176727'
_publ_section_title
;
Influence of Ligand Polarizability on the Reversible Binding of
O2 by trans-[Rh(X)(XNC)(PPh3)2] (X = Cl, Br, SC6F5, C2Ph; XNC = Xylyl
Isocyanide). Structures and a Kinetic Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8696
_journal_page_last               8703
_journal_paper_doi               10.1021/ic800478g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C53 H44 N P2 Rh, C6 H6'
_chemical_formula_sum            'C59 H50 N P2 Rh'
_chemical_formula_weight         937.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.931(3)
_cell_angle_beta                 100.906(3)
_cell_angle_gamma                113.722(3)
_cell_formula_units_Z            2
_cell_length_a                   12.481(2)
_cell_length_b                   13.973(2)
_cell_length_c                   15.361(3)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.92
_cell_volume                     2368.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16013
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.9721
_exptl_absorpt_correction_T_min  0.8942
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
 Face indexed absorption corrections carried out with Xprep
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         10284
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0767P)²+1.2239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                6847
_reflns_number_total             10284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800478g_si_001_4.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305480
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh 0.82751(3) 0.61902(2) 0.66755(2) 0.03354(12) Uani 1 1 d . . .
P1 P 0.77546(10) 0.46829(8) 0.73149(7) 0.0327(2) Uani 1 1 d . . .
P2 P 0.89332(9) 0.77629(8) 0.61201(6) 0.0312(2) Uani 1 1 d . . .
C1 C 0.7773(3) 0.5374(3) 0.5495(3) 0.0310(8) Uani 1 1 d . . .
C2 C 0.6935(4) 0.4264(3) 0.3894(3) 0.0336(9) Uani 1 1 d . . .
C3 C 0.7705(4) 0.4288(3) 0.3343(3) 0.0401(10) Uani 1 1 d . . .
C4 C 0.7195(5) 0.3694(4) 0.2478(3) 0.0532(13) Uani 1 1 d . . .
H4 H 0.7700 0.3710 0.2082 0.064 Uiso 1 1 calc R . .
C5 C 0.5968(5) 0.3081(5) 0.2183(3) 0.0650(15) Uani 1 1 d . . .
H5 H 0.5635 0.2676 0.1589 0.078 Uiso 1 1 calc R . .
C6 C 0.5219(5) 0.3055(5) 0.2753(3) 0.0622(15) Uani 1 1 d . . .
H6 H 0.4376 0.2620 0.2549 0.075 Uiso 1 1 calc R . .
C7 C 0.5684(4) 0.3656(4) 0.3615(3) 0.0421(10) Uani 1 1 d . . .
C8 C 0.9057(4) 0.4937(4) 0.3678(4) 0.0610(14) Uani 1 1 d . . .
H8A H 0.9224 0.5568 0.4110 0.092 Uiso 1 1 calc R . .
H8B H 0.9404 0.5158 0.3167 0.092 Uiso 1 1 calc R . .
H8C H 0.9418 0.4506 0.3973 0.092 Uiso 1 1 calc R . .
C9 C 0.4858(5) 0.3642(5) 0.4225(3) 0.0628(15) Uani 1 1 d . . .
H9A H 0.5339 0.3949 0.4846 0.094 Uiso 1 1 calc R . .
H9B H 0.4280 0.2908 0.4198 0.094 Uiso 1 1 calc R . .
H9C H 0.4419 0.4061 0.4026 0.094 Uiso 1 1 calc R . .
C11 C 0.6718(4) 0.4530(4) 0.8047(3) 0.0429(10) Uani 1 1 d . . .
C12 C 0.5975(4) 0.5050(4) 0.7946(3) 0.0511(12) Uani 1 1 d . . .
H12 H 0.6047 0.5523 0.7529 0.061 Uiso 1 1 calc R . .
C13 C 0.5119(5) 0.4882(5) 0.8456(4) 0.0715(17) Uani 1 1 d . . .
H13 H 0.4605 0.5234 0.8380 0.086 Uiso 1 1 calc R . .
C14 C 0.5023(6) 0.4215(6) 0.9060(4) 0.090(2) Uani 1 1 d . . .
H14 H 0.4441 0.4101 0.9406 0.109 Uiso 1 1 calc R . .
C15 C 0.5771(7) 0.3699(7) 0.9176(4) 0.091(2) Uani 1 1 d . . .
H15 H 0.5695 0.3231 0.9598 0.109 Uiso 1 1 calc R . .
C16 C 0.6630(5) 0.3861(5) 0.8679(3) 0.0689(16) Uani 1 1 d . . .
H16 H 0.7153 0.3520 0.8770 0.083 Uiso 1 1 calc R . .
C21 C 0.9014(4) 0.4520(4) 0.8028(3) 0.0394(10) Uani 1 1 d . . .
C22 C 0.9054(6) 0.3540(5) 0.8024(4) 0.0660(16) Uani 1 1 d . . .
H22 H 0.8430 0.2925 0.7632 0.079 Uiso 1 1 calc R . .
C23 C 1.0024(6) 0.3465(6) 0.8602(4) 0.081(2) Uani 1 1 d . . .
H23 H 1.0066 0.2800 0.8591 0.097 Uiso 1 1 calc R . .
C24 C 1.0913(5) 0.4352(5) 0.9184(4) 0.0666(16) Uani 1 1 d . . .
H24 H 1.1562 0.4298 0.9580 0.080 Uiso 1 1 calc R . .
C25 C 1.0861(5) 0.5298(5) 0.9191(4) 0.0628(14) Uani 1 1 d . . .
H25 H 1.1473 0.5904 0.9601 0.075 Uiso 1 1 calc R . .
C26 C 0.9933(4) 0.5405(4) 0.8613(3) 0.0527(12) Uani 1 1 d . . .
H26 H 0.9926 0.6083 0.8618 0.063 Uiso 1 1 calc R . .
C31 C 0.6981(4) 0.3414(3) 0.6511(3) 0.0322(8) Uani 1 1 d . . .
C32 C 0.7589(4) 0.3191(3) 0.5908(3) 0.0380(9) Uani 1 1 d . . .
H32 H 0.8408 0.3659 0.5954 0.046 Uiso 1 1 calc R . .
C33 C 0.7008(4) 0.2288(3) 0.5237(3) 0.0444(11) Uani 1 1 d . . .
H33 H 0.7428 0.2145 0.4826 0.053 Uiso 1 1 calc R . .
C34 C 0.5819(4) 0.1597(4) 0.5168(3) 0.0501(12) Uani 1 1 d . . .
H34 H 0.5416 0.0986 0.4705 0.060 Uiso 1 1 calc R . .
C35 C 0.5229(4) 0.1801(4) 0.5773(4) 0.0560(13) Uani 1 1 d . . .
H35 H 0.4418 0.1320 0.5734 0.067 Uiso 1 1 calc R . .
C36 C 0.5800(4) 0.2704(3) 0.6446(3) 0.0447(10) Uani 1 1 d . . .
H36 H 0.5377 0.2834 0.6862 0.054 Uiso 1 1 calc R . .
C41 C 1.0558(4) 0.8593(3) 0.6515(2) 0.0345(9) Uani 1 1 d . . .
C42 C 1.1316(4) 0.8101(4) 0.6774(3) 0.0509(12) Uani 1 1 d . . .
H42 H 1.0978 0.7363 0.6794 0.061 Uiso 1 1 calc R . .
C43 C 1.2564(5) 0.8688(5) 0.7002(4) 0.0667(15) Uani 1 1 d . . .
H43 H 1.3072 0.8347 0.7175 0.080 Uiso 1 1 calc R . .
C44 C 1.3064(5) 0.9752(4) 0.6981(3) 0.0576(13) Uani 1 1 d . . .
H44 H 1.3917 1.0145 0.7127 0.069 Uiso 1 1 calc R . .
C45 C 1.2321(4) 1.0258(4) 0.6744(3) 0.0502(12) Uani 1 1 d . . .
H45 H 1.2667 1.1001 0.6746 0.060 Uiso 1 1 calc R . .
C46 C 1.1081(4) 0.9682(3) 0.6504(3) 0.0414(10) Uani 1 1 d . . .
H46 H 1.0579 1.0030 0.6331 0.050 Uiso 1 1 calc R . .
C51 C 0.8288(4) 0.8718(3) 0.6318(3) 0.0375(9) Uani 1 1 d . . .
C52 C 0.8050(7) 0.8895(5) 0.7146(4) 0.0775(19) Uani 1 1 d . . .
H52 H 0.8212 0.8524 0.7605 0.093 Uiso 1 1 calc R . .
C53 C 0.7569(8) 0.9628(6) 0.7302(4) 0.098(3) Uani 1 1 d . . .
H53 H 0.7398 0.9740 0.7869 0.118 Uiso 1 1 calc R . .
C54 C 0.7341(5) 1.0181(5) 0.6660(4) 0.0642(15) Uani 1 1 d . . .
H54 H 0.7028 1.0682 0.6778 0.077 Uiso 1 1 calc R . .
C55 C 0.7571(4) 1.0002(3) 0.5850(3) 0.0483(11) Uani 1 1 d . . .
H55 H 0.7414 1.0381 0.5395 0.058 Uiso 1 1 calc R . .
C56 C 0.8029(4) 0.9278(3) 0.5676(3) 0.0425(10) Uani 1 1 d . . .
H56 H 0.8170 0.9161 0.5098 0.051 Uiso 1 1 calc R . .
C61 C 0.8705(4) 0.7595(3) 0.4888(3) 0.0315(8) Uani 1 1 d . . .
C62 C 0.7518(4) 0.7061(3) 0.4359(3) 0.0379(9) Uani 1 1 d . . .
H62 H 0.6866 0.6829 0.4642 0.045 Uiso 1 1 calc R . .
C63 C 0.7286(4) 0.6870(4) 0.3431(3) 0.0470(11) Uani 1 1 d . . .
H63 H 0.6477 0.6506 0.3079 0.056 Uiso 1 1 calc R . .
C64 C 0.8233(5) 0.7211(4) 0.3011(3) 0.0539(13) Uani 1 1 d . . .
H64 H 0.8074 0.7081 0.2372 0.065 Uiso 1 1 calc R . .
C65 C 0.9409(5) 0.7740(4) 0.3525(3) 0.0498(12) Uani 1 1 d . . .
H65 H 1.0056 0.7974 0.3238 0.060 Uiso 1 1 calc R . .
C66 C 0.9648(4) 0.7932(3) 0.4460(3) 0.0400(10) Uani 1 1 d . . .
H66 H 1.0459 0.8294 0.4808 0.048 Uiso 1 1 calc R . .
C71 C 0.8667(6) 0.7019(4) 0.7934(3) 0.0585(15) Uani 1 1 d D A .
C72 C 0.8608(5) 0.7430(4) 0.8704(3) 0.0581(13) Uani 1 1 d D . .
C73 C 0.8695(7) 0.7943(6) 0.9533(4) 0.0753(10) Uiso 0.572(5) 1 d PG A 1
C74 C 0.7721(6) 0.7517(5) 0.9917(4) 0.0753(10) Uiso 0.572(5) 1 d PG A 1
H74 H 0.7030 0.6890 0.9607 0.090 Uiso 0.572(5) 1 calc PR A 1
C75 C 0.7757(6) 0.8009(6) 1.0755(5) 0.0753(10) Uiso 0.572(5) 1 d PG A 1
H75 H 0.7091 0.7718 1.1018 0.090 Uiso 0.572(5) 1 calc PR A 1
C76 C 0.8767(7) 0.8926(5) 1.1209(4) 0.0753(10) Uiso 0.572(5) 1 d PG A 1
H76 H 0.8792 0.9262 1.1782 0.090 Uiso 0.572(5) 1 calc PR A 1
C77 C 0.9742(5) 0.9352(5) 1.0824(4) 0.0753(10) Uiso 0.572(5) 1 d PG A 1
H77 H 1.0433 0.9979 1.1134 0.090 Uiso 0.572(5) 1 calc PR A 1
C78 C 0.9706(5) 0.8860(6) 0.9986(5) 0.0753(10) Uiso 0.572(5) 1 d PG A 1
H78 H 1.0372 0.9151 0.9723 0.090 Uiso 0.572(5) 1 calc PR A 1
C73B C 0.8344(9) 0.7896(8) 0.9503(5) 0.0753(10) Uiso 0.428(5) 1 d PG A 2
C74B C 0.7241(7) 0.7934(8) 0.9466(5) 0.0753(10) Uiso 0.428(5) 1 d PG A 2
H74B H 0.6609 0.7617 0.8932 0.090 Uiso 0.428(5) 1 calc PR A 2
C75B C 0.7062(7) 0.8436(8) 1.0210(6) 0.0753(10) Uiso 0.428(5) 1 d PG A 2
H75B H 0.6308 0.8462 1.0184 0.090 Uiso 0.428(5) 1 calc PR A 2
C76B C 0.7986(9) 0.8899(8) 1.0991(5) 0.0753(10) Uiso 0.428(5) 1 d PG A 2
H76B H 0.7864 0.9242 1.1499 0.090 Uiso 0.428(5) 1 calc PR A 2
C77B C 0.9089(8) 0.8861(8) 1.1028(5) 0.0753(10) Uiso 0.428(5) 1 d PG A 2
H77B H 0.9721 0.9178 1.1562 0.090 Uiso 0.428(5) 1 calc PR A 2
C78B C 0.9268(7) 0.8360(8) 1.0284(6) 0.0753(10) Uiso 0.428(5) 1 d PG A 2
H78B H 1.0023 0.8334 1.0309 0.090 Uiso 0.428(5) 1 calc PR A 2
C81 C 0.2493(12) 0.8305(10) -0.0625(7) 0.148(2) Uiso 0.561(5) 1 d PG B 1
H81 H 0.2038 0.8041 -0.1233 0.178 Uiso 0.561(5) 1 calc PR B 1
C82 C 0.1908(9) 0.8167(9) 0.0071(10) 0.148(2) Uiso 0.561(5) 1 d PG B 1
H82 H 0.1052 0.7809 -0.0061 0.178 Uiso 0.561(5) 1 calc PR B 1
C83 C 0.2574(13) 0.8553(10) 0.0961(8) 0.148(2) Uiso 0.561(5) 1 d PG B 1
H83 H 0.2174 0.8459 0.1436 0.178 Uiso 0.561(5) 1 calc PR B 1
C84 C 0.3826(12) 0.9077(10) 0.1154(7) 0.148(2) Uiso 0.561(5) 1 d PG B 1
H84 H 0.4281 0.9341 0.1762 0.178 Uiso 0.561(5) 1 calc PR B 1
C85 C 0.4412(9) 0.9214(9) 0.0458(10) 0.148(2) Uiso 0.561(5) 1 d PG B 1
H85 H 0.5267 0.9572 0.0590 0.178 Uiso 0.561(5) 1 calc PR B 1
C86 C 0.3745(13) 0.8828(10) -0.0431(8) 0.148(2) Uiso 0.561(5) 1 d PG B 1
H86 H 0.4146 0.8922 -0.0907 0.178 Uiso 0.561(5) 1 calc PR B 1
N N 0.7421(3) 0.4869(3) 0.4757(2) 0.0370(8) Uani 1 1 d . . .
C81B C 0.2357(14) 0.9321(15) -0.0410(10) 0.148(2) Uiso 0.439(5) 1 d PG B 2
H81B H 0.1836 0.9498 -0.0834 0.178 Uiso 0.439(5) 1 calc PR B 2
C82B C 0.3048(16) 1.0024(11) 0.0391(12) 0.148(2) Uiso 0.439(5) 1 d PG B 2
H82B H 0.3000 1.0681 0.0515 0.178 Uiso 0.439(5) 1 calc PR B 2
C83B C 0.3809(14) 0.9765(12) 0.1010(9) 0.148(2) Uiso 0.439(5) 1 d PG B 2
H83B H 0.4281 1.0245 0.1557 0.178 Uiso 0.439(5) 1 calc PR B 2
C84B C 0.3879(14) 0.8803(14) 0.0828(10) 0.148(2) Uiso 0.439(5) 1 d PG B 2
H84B H 0.4399 0.8626 0.1251 0.178 Uiso 0.439(5) 1 calc PR B 2
C85B C 0.3188(16) 0.8100(11) 0.0027(12) 0.148(2) Uiso 0.439(5) 1 d PG B 2
H85B H 0.3236 0.7442 -0.0098 0.178 Uiso 0.439(5) 1 calc PR B 2
C86B C 0.2427(14) 0.8359(13) -0.0592(9) 0.148(2) Uiso 0.439(5) 1 d PG B 2
H86B H 0.1955 0.7878 -0.1140 0.178 Uiso 0.439(5) 1 calc PR 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'
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'
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 Rh C71 175.3(2) . . ?
C1 Rh P1 91.81(12) . . ?
C71 Rh P1 86.83(13) . . ?
C1 Rh P2 91.36(12) . . ?
C71 Rh P2 90.25(13) . . ?
P1 Rh P2 175.61(4) . . ?
C11 P1 C31 102.2(2) . . ?
C11 P1 C21 103.0(2) . . ?
C31 P1 C21 102.31(19) . . ?
C11 P1 Rh 115.87(16) . . ?
C31 P1 Rh 115.35(13) . . ?
C21 P1 Rh 116.02(15) . . ?
C41 P2 C61 102.24(18) . . ?
C41 P2 C51 102.62(19) . . ?
C61 P2 C51 100.71(18) . . ?
C41 P2 Rh 114.00(13) . . ?
C61 P2 Rh 114.72(13) . . ?
C51 P2 Rh 120.13(14) . . ?
N C1 Rh 177.6(3) . . ?
C3 C2 N 118.9(4) . . ?
C3 C2 C7 122.7(4) . . ?
N C2 C7 118.5(4) . . ?
C4 C3 C2 117.8(4) . . ?
C4 C3 C8 121.2(4) . . ?
C2 C3 C8 121.0(4) . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.9(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 117.5(4) . . ?
C6 C7 C9 120.6(4) . . ?
C2 C7 C9 121.9(4) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 C16 119.4(5) . . ?
C12 C11 P1 119.7(4) . . ?
C16 C11 P1 120.8(4) . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.0(6) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.4(6) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 120.4(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 119.5(6) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
C22 C21 C26 118.9(4) . . ?
C22 C21 P1 122.4(4) . . ?
C26 C21 P1 118.6(3) . . ?
C21 C22 C23 119.6(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.2(6) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.4(5) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 119.9(5) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C36 C31 C32 118.7(4) . . ?
C36 C31 P1 122.9(3) . . ?
C32 C31 P1 118.3(3) . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.4(4) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 120.3(4) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C42 C41 C46 118.6(4) . . ?
C42 C41 P2 118.4(3) . . ?
C46 C41 P2 122.8(3) . . ?
C43 C42 C41 120.2(5) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.6(5) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.8(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.2(5) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C41 120.6(4) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C56 C51 C52 117.5(4) . . ?
C56 C51 P2 123.1(3) . . ?
C52 C51 P2 119.4(4) . . ?
C51 C52 C53 119.6(5) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 121.5(5) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C55 C54 C53 118.6(5) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C54 C55 C56 120.9(5) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C51 121.8(4) . . ?
C55 C56 H56 119.1 . . ?
C51 C56 H56 119.1 . . ?
C66 C61 C62 118.8(4) . . ?
C66 C61 P2 123.5(3) . . ?
C62 C61 P2 117.7(3) . . ?
C63 C62 C61 120.7(4) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C64 120.0(4) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 119.9(4) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.4(5) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 120.3(4) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
C72 C71 Rh 164.8(5) . . ?
C71 C72 C73 172.9(7) . . ?
C71 C72 C73B 170.3(7) . . ?
C72 C73 C74 117.5(5) . . ?
C72 C73 C78 122.5(5) . . ?
C74 C73 C78 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H78 120.0 . . ?
C73 C78 H78 120.0 . . ?
C74B C73B C78B 120.0 . . ?
C74B C73B C72 122.0(6) . . ?
C78B C73B C72 117.8(6) . . ?
C75B C74B C73B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C74B C75B C76B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C77B C76B C75B 120.0 . . ?
C77B C76B H76B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C78B C77B C76B 120.0 . . ?
C78B C77B H77B 120.0 . . ?
C76B C77B H77B 120.0 . . ?
C77B C78B C73B 120.0 . . ?
C77B C78B H78B 120.0 . . ?
C73B C78B H78B 120.0 . . ?
C82 C81 C86 120.0 . . ?
C82 C81 H81 120.0 . . ?
C86 C81 H81 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
C81 C86 H86 120.0 . . ?
C1 N C2 176.4(4) . . ?
C82B C81B C86B 120.0 . . ?
C82B C81B H81B 120.0 . . ?
C86B C81B H81B 120.0 . . ?
C83B C82B C81B 120.0 . . ?
C83B C82B H82B 120.0 . . ?
C81B C82B H82B 120.0 . . ?
C84B C83B C82B 120.0 . . ?
C84B C83B H83B 120.0 . . ?
C82B C83B H83B 120.0 . . ?
C83B C84B C85B 120.0 . . ?
C83B C84B H84B 120.0 . . ?
C85B C84B H84B 120.0 . . ?
C86B C85B C84B 120.0 . . ?
C86B C85B H85B 120.0 . . ?
C84B C85B H85B 120.0 . . ?
C85B C86B C81B 120.0 . . ?
C85B C86B H86B 120.0 . . ?
C81B C86B H86B 120.0 . . ?
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
Rh C1 1.903(4) . ?
Rh C71 2.030(4) . ?
Rh P1 2.3063(11) . ?
Rh P2 2.3166(11) . ?
P1 C11 1.831(4) . ?
P1 C31 1.842(4) . ?
P1 C21 1.844(4) . ?
P2 C41 1.830(4) . ?
P2 C61 1.839(4) . ?
P2 C51 1.847(4) . ?
C1 N 1.184(5) . ?
C2 C3 1.388(6) . ?
C2 N 1.389(5) . ?
C2 C7 1.400(6) . ?
C3 C4 1.388(6) . ?
C3 C8 1.515(7) . ?
C4 C5 1.378(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(6) . ?
C6 H6 0.9500 . ?
C7 C9 1.515(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.386(6) . ?
C11 C16 1.394(7) . ?
C12 C13 1.398(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.358(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.389(7) . ?
C21 C26 1.390(6) . ?
C22 C23 1.406(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.348(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.385(6) . ?
C31 C32 1.393(6) . ?
C32 C33 1.392(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.367(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.397(6) . ?
C41 C46 1.397(6) . ?
C42 C43 1.392(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.380(6) . ?
C51 C52 1.383(7) . ?
C52 C53 1.405(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.361(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.352(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.394(6) . ?
C61 C62 1.401(6) . ?
C62 C63 1.380(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.389(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.298(7) . ?
C72 C73 1.369(6) . ?
C72 C73B 1.492(8) . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.3900 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C73B C74B 1.3900 . ?
C73B C78B 1.3900 . ?
C74B C75B 1.3900 . ?
C74B H74B 0.9500 . ?
C75B C76B 1.3900 . ?
C75B H75B 0.9500 . ?
C76B C77B 1.3900 . ?
C76B H76B 0.9500 . ?
C77B C78B 1.3900 . ?
C77B H77B 0.9500 . ?
C78B H78B 0.9500 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C81 H81 0.9500 . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C81B C82B 1.3900 . ?
C81B C86B 1.3900 . ?
C81B H81B 0.9500 . ?
C82B C83B 1.3900 . ?
C82B H82B 0.9500 . ?
C83B C84B 1.3900 . ?
C83B H83B 0.9500 . ?
C84B C85B 1.3900 . ?
C84B H84B 0.9500 . ?
C85B C86B 1.3900 . ?
C85B H85B 0.9500 . ?
C86B H86B 0.9500 . ?
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 Rh P1 C11 -125.4(2) . . . . ?
C71 Rh P1 C11 50.1(2) . . . . ?
C1 Rh P1 C31 -6.09(18) . . . . ?
C71 Rh P1 C31 169.5(2) . . . . ?
C1 Rh P1 C21 113.50(19) . . . . ?
C71 Rh P1 C21 -71.0(2) . . . . ?
C1 Rh P2 C41 -116.69(18) . . . . ?
C71 Rh P2 C41 67.7(2) . . . . ?
C1 Rh P2 C61 0.72(18) . . . . ?
C71 Rh P2 C61 -174.9(2) . . . . ?
C1 Rh P2 C51 120.97(19) . . . . ?
C71 Rh P2 C51 -54.7(2) . . . . ?
N C2 C3 C4 -178.7(4) . . . . ?
C7 C2 C3 C4 1.0(6) . . . . ?
N C2 C3 C8 1.7(6) . . . . ?
C7 C2 C3 C8 -178.6(4) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
C8 C3 C4 C5 178.2(5) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?
C4 C5 C6 C7 1.3(9) . . . . ?
C5 C6 C7 C2 -1.6(8) . . . . ?
C5 C6 C7 C9 178.6(5) . . . . ?
C3 C2 C7 C6 0.5(7) . . . . ?
N C2 C7 C6 -179.8(4) . . . . ?
C3 C2 C7 C9 -179.8(4) . . . . ?
N C2 C7 C9 0.0(6) . . . . ?
C31 P1 C11 C12 -103.5(4) . . . . ?
C21 P1 C11 C12 150.6(4) . . . . ?
Rh P1 C11 C12 22.8(4) . . . . ?
C31 P1 C11 C16 73.8(4) . . . . ?
C21 P1 C11 C16 -32.1(5) . . . . ?
Rh P1 C11 C16 -159.9(4) . . . . ?
C16 C11 C12 C13 -1.9(7) . . . . ?
P1 C11 C12 C13 175.5(4) . . . . ?
C11 C12 C13 C14 0.7(8) . . . . ?
C12 C13 C14 C15 0.1(10) . . . . ?
C13 C14 C15 C16 0.3(11) . . . . ?
C14 C15 C16 C11 -1.5(10) . . . . ?
C12 C11 C16 C15 2.2(8) . . . . ?
P1 C11 C16 C15 -175.1(5) . . . . ?
C11 P1 C21 C22 91.7(4) . . . . ?
C31 P1 C21 C22 -14.2(5) . . . . ?
Rh P1 C21 C22 -140.6(4) . . . . ?
C11 P1 C21 C26 -86.0(4) . . . . ?
C31 P1 C21 C26 168.2(4) . . . . ?
Rh P1 C21 C26 41.7(4) . . . . ?
C26 C21 C22 C23 -0.6(8) . . . . ?
P1 C21 C22 C23 -178.2(4) . . . . ?
C21 C22 C23 C24 1.5(9) . . . . ?
C22 C23 C24 C25 -0.8(10) . . . . ?
C23 C24 C25 C26 -0.8(9) . . . . ?
C24 C25 C26 C21 1.8(8) . . . . ?
C22 C21 C26 C25 -1.0(7) . . . . ?
P1 C21 C26 C25 176.7(4) . . . . ?
C11 P1 C31 C36 11.6(4) . . . . ?
C21 P1 C31 C36 118.1(4) . . . . ?
Rh P1 C31 C36 -115.0(3) . . . . ?
C11 P1 C31 C32 -172.3(3) . . . . ?
C21 P1 C31 C32 -65.8(3) . . . . ?
Rh P1 C31 C32 61.1(3) . . . . ?
C36 C31 C32 C33 1.8(6) . . . . ?
P1 C31 C32 C33 -174.5(3) . . . . ?
C31 C32 C33 C34 -0.5(6) . . . . ?
C32 C33 C34 C35 -1.1(7) . . . . ?
C33 C34 C35 C36 1.3(8) . . . . ?
C32 C31 C36 C35 -1.7(6) . . . . ?
P1 C31 C36 C35 174.5(3) . . . . ?
C34 C35 C36 C31 0.1(7) . . . . ?
C61 P2 C41 C42 -98.7(4) . . . . ?
C51 P2 C41 C42 157.2(3) . . . . ?
Rh P2 C41 C42 25.7(4) . . . . ?
C61 P2 C41 C46 76.3(4) . . . . ?
C51 P2 C41 C46 -27.8(4) . . . . ?
Rh P2 C41 C46 -159.3(3) . . . . ?
C46 C41 C42 C43 -0.9(7) . . . . ?
P2 C41 C42 C43 174.3(4) . . . . ?
C41 C42 C43 C44 0.3(8) . . . . ?
C42 C43 C44 C45 1.1(9) . . . . ?
C43 C44 C45 C46 -1.9(8) . . . . ?
C44 C45 C46 C41 1.3(7) . . . . ?
C42 C41 C46 C45 0.1(6) . . . . ?
P2 C41 C46 C45 -174.9(3) . . . . ?
C41 P2 C51 C56 91.7(4) . . . . ?
C61 P2 C51 C56 -13.6(4) . . . . ?
Rh P2 C51 C56 -140.6(3) . . . . ?
C41 P2 C51 C52 -88.2(5) . . . . ?
C61 P2 C51 C52 166.6(5) . . . . ?
Rh P2 C51 C52 39.6(5) . . . . ?
C56 C51 C52 C53 -0.3(9) . . . . ?
P2 C51 C52 C53 179.5(6) . . . . ?
C51 C52 C53 C54 -0.8(12) . . . . ?
C52 C53 C54 C55 1.0(11) . . . . ?
C53 C54 C55 C56 -0.2(9) . . . . ?
C54 C55 C56 C51 -1.0(7) . . . . ?
C52 C51 C56 C55 1.2(7) . . . . ?
P2 C51 C56 C55 -178.6(3) . . . . ?
C41 P2 C61 C66 7.9(4) . . . . ?
C51 P2 C61 C66 113.5(4) . . . . ?
Rh P2 C61 C66 -116.0(3) . . . . ?
C41 P2 C61 C62 -174.7(3) . . . . ?
C51 P2 C61 C62 -69.1(3) . . . . ?
Rh P2 C61 C62 61.4(3) . . . . ?
C66 C61 C62 C63 0.2(6) . . . . ?
P2 C61 C62 C63 -177.4(3) . . . . ?
C61 C62 C63 C64 -0.2(7) . . . . ?
C62 C63 C64 C65 0.1(7) . . . . ?
C63 C64 C65 C66 0.1(8) . . . . ?
C64 C65 C66 C61 -0.2(7) . . . . ?
C62 C61 C66 C65 0.1(6) . . . . ?
P2 C61 C66 C65 177.5(3) . . . . ?
P1 Rh C71 C72 -71.2(15) . . . . ?
P2 Rh C71 C72 112.1(15) . . . . ?
C73B C72 C73 C74 35.7(19) . . . . ?
C73B C72 C73 C78 -144(2) . . . . ?
C72 C73 C74 C75 -179.6(7) . . . . ?
C78 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C73 0.0 . . . . ?
C72 C73 C78 C77 179.6(7) . . . . ?
C74 C73 C78 C77 0.0 . . . . ?
C73 C72 C73B C74B 171(2) . . . . ?
C73 C72 C73B C78B -5.1(18) . . . . ?
C78B C73B C74B C75B 0.0 . . . . ?
C72 C73B C74B C75B -176.0(9) . . . . ?
C73B C74B C75B C76B 0.0 . . . . ?
C74B C75B C76B C77B 0.0 . . . . ?
C75B C76B C77B C78B 0.0 . . . . ?
C76B C77B C78B C73B 0.0 . . . . ?
C74B C73B C78B C77B 0.0 . . . . ?
C72 C73B C78B C77B 176.2(9) . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
C86B C81B C82B C83B 0.0 . . . . ?
C81B C82B C83B C84B 0.0 . . . . ?
C82B C83B C84B C85B 0.0 . . . . ?
C83B C84B C85B C86B 0.0 . . . . ?
C84B C85B C86B C81B 0.0 . . . . ?
C82B C81B C86B C85B 0.0 . . . . ?
