#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:14:54 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261674 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/59/7705983.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_7705983
loop_
_publ_author_name
'Cheng, Ming-Chuan'
'Lee, Gene-Hsiang'
'Lin, Tien-Sung'
'Liu, Yu-Chiao'
'Chiang, Ming-Hsi'
'Peng, Shie-Ming'
_publ_section_title
;
 A new series of heteronuclear metal strings,
 MRhRh(dpa)₄Cl₂ and
 MRhRhM(dpa)₄X₂, from the reactions of
 Rh₂(dpa)₄ with metal ions of group 7 to group 12.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              520
_journal_page_last               534
_journal_paper_doi               10.1039/d0dt03311a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C48.5 H51 Cl2 F6 Ir N12 O2.5 P Rh2'
_chemical_formula_weight         1455.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.4130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   51.972(2)
_cell_length_b                   11.8446(5)
_cell_length_c                   18.1292(8)
_cell_measurement_reflns_used    6395
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.20
_cell_volume                     10588.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36617
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.768
_exptl_absorpt_coefficient_mu    3.329
_exptl_absorpt_correction_T_max  0.7320
_exptl_absorpt_correction_T_min  0.4901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         12175
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0437
_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)+(0.0424P)²+50.5690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9828
_reflns_number_total             12175
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03311a2.cif
_cod_data_source_block           ic17214
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705966--7705984.cif.
;
_cod_original_cell_volume        10588.7(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C48.50 H51 Cl2 F6 Ir N12 O2.50 P Rh2'
_cod_database_code               7705983
_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   0.490
_shelx_estimated_absorpt_t_max   0.732
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.14621(6) 0.0242(3) 0.7376(2) 0.0185(3) Uani 0.5033(14) 1 d . . P A 1
Rh1 Rh 0.12207(19) 0.4021(9) 0.6599(6) 0.0191(3) Uani 0.5033(14) 1 d . . P A 1
Ir1' Ir 0.12504(9) 0.4025(5) 0.6601(3) 0.0191(3) Uani 0.4967(14) 1 d . . P A 2
Rh1' Rh 0.14251(14) 0.0249(7) 0.7394(5) 0.0185(3) Uani 0.4967(14) 1 d . . P A 2
Rh2 Rh 0.13252(2) 0.21474(3) 0.70652(2) 0.02556(10) Uani 1 1 d . . . . .
Cl1 Cl 0.11211(3) 0.59304(10) 0.61791(8) 0.0327(3) Uani 1 1 d . . . . .
Cl2 Cl 0.15647(3) -0.16620(10) 0.77918(8) 0.0353(3) Uani 1 1 d . . . . .
N1 N 0.16242(9) 0.4421(3) 0.7328(2) 0.0215(9) Uani 1 1 d . . . . .
N2 N 0.17252(9) 0.2509(3) 0.7358(2) 0.0267(10) Uani 1 1 d . . . . .
N3 N 0.18191(9) 0.0598(3) 0.7256(2) 0.0220(9) Uani 1 1 d . . . . .
N4 N 0.08644(9) 0.3355(4) 0.5929(2) 0.0261(9) Uani 1 1 d . . . . .
N5 N 0.09323(9) 0.1780(3) 0.6731(2) 0.0270(10) Uani 1 1 d . . . . .
N6 N 0.10521(9) 0.0109(3) 0.7434(2) 0.0253(9) Uani 1 1 d . . . . .
N7 N 0.10946(9) 0.4162(3) 0.7568(2) 0.0241(9) Uani 1 1 d . . . . .
N8 N 0.13254(9) 0.2524(3) 0.8121(2) 0.0256(10) Uani 1 1 d . . . . .
N9 N 0.15792(9) 0.0890(3) 0.8530(2) 0.0240(9) Uani 1 1 d . . . . .
N10 N 0.13881(9) 0.3650(3) 0.5708(2) 0.0223(9) Uani 1 1 d . . . . .
N11 N 0.13340(10) 0.1754(3) 0.5972(2) 0.0269(10) Uani 1 1 d . . . . .
N12 N 0.12903(9) -0.0149(3) 0.6228(2) 0.0243(9) Uani 1 1 d . . . . .
C1 C 0.16876(11) 0.5487(4) 0.7600(3) 0.0244(11) Uani 1 1 d . . . . .
H1 H 0.155694 0.606655 0.741024 0.029 Uiso 1 1 calc R U . . .
C2 C 0.19318(11) 0.5767(4) 0.8135(3) 0.0270(12) Uani 1 1 d . . . . .
H2 H 0.197176 0.652574 0.830324 0.032 Uiso 1 1 calc R U . . .
C3 C 0.21180(12) 0.4913(5) 0.8424(3) 0.0299(12) Uani 1 1 d . . . . .
H3 H 0.228651 0.508133 0.880536 0.036 Uiso 1 1 calc R U . . .
C4 C 0.20611(12) 0.3822(4) 0.8162(3) 0.0279(12) Uani 1 1 d . . . . .
H4 H 0.219004 0.323831 0.835638 0.034 Uiso 1 1 calc R U . . .
C5 C 0.18084(11) 0.3581(4) 0.7601(3) 0.0236(11) Uani 1 1 d . . . . .
C6 C 0.18987(11) 0.1704(4) 0.7245(3) 0.0253(11) Uani 1 1 d . . . . .
C7 C 0.21377(12) 0.1950(4) 0.7073(3) 0.0300(12) Uani 1 1 d . . . . .
H7 H 0.219285 0.271351 0.706592 0.036 Uiso 1 1 calc R U . . .
C8 C 0.22904(13) 0.1119(5) 0.6918(3) 0.0334(13) Uani 1 1 d . . . . .
H8 H 0.245002 0.130004 0.679382 0.040 Uiso 1 1 calc R U . . .
C9 C 0.22144(13) -0.0003(5) 0.6939(3) 0.0346(13) Uani 1 1 d . . . . .
H9 H 0.232239 -0.059808 0.684374 0.042 Uiso 1 1 calc R U . . .
C10 C 0.19806(12) -0.0224(4) 0.7099(3) 0.0304(13) Uani 1 1 d . . . . .
H10 H 0.192619 -0.098890 0.710254 0.036 Uiso 1 1 calc R U . . .
C11 C 0.07246(14) 0.3895(5) 0.5272(3) 0.0422(16) Uani 1 1 d . . . . .
H11 H 0.078781 0.461323 0.517265 0.051 Uiso 1 1 calc R U . . .
C12 C 0.04953(14) 0.3466(6) 0.4736(4) 0.0524(18) Uani 1 1 d . . . . .
H12 H 0.040131 0.388038 0.428272 0.063 Uiso 1 1 calc R U . . .
C13 C 0.04057(14) 0.2417(6) 0.4876(4) 0.0485(17) Uani 1 1 d . . . . .
H13 H 0.024870 0.209414 0.451582 0.058 Uiso 1 1 calc R U . . .
C14 C 0.05439(13) 0.1845(5) 0.5537(3) 0.0411(15) Uani 1 1 d . . . . .
H14 H 0.048433 0.111679 0.563156 0.049 Uiso 1 1 calc R U . . .
C15 C 0.07724(11) 0.2324(4) 0.6072(3) 0.0282(12) Uani 1 1 d . . . . .
C16 C 0.08551(12) 0.0860(4) 0.7074(3) 0.0280(12) Uani 1 1 d . . . . .
C17 C 0.05897(13) 0.0722(5) 0.7110(4) 0.0397(14) Uani 1 1 d . . . . .
H17 H 0.045351 0.126045 0.686997 0.048 Uiso 1 1 calc R U . . .
C18 C 0.05281(15) -0.0181(6) 0.7488(4) 0.0453(16) Uani 1 1 d . . . . .
H18 H 0.034899 -0.028006 0.750764 0.054 Uiso 1 1 calc R U . . .
C19 C 0.07298(14) -0.0956(5) 0.7846(3) 0.0396(15) Uani 1 1 d . . . . .
H19 H 0.068985 -0.160190 0.810071 0.048 Uiso 1 1 calc R U . . .
C20 C 0.09850(13) -0.0773(4) 0.7823(3) 0.0335(13) Uani 1 1 d . . . . .
H20 H 0.112395 -0.128312 0.809170 0.040 Uiso 1 1 calc R U . . .
C21 C 0.09176(14) 0.4994(5) 0.7574(4) 0.0397(15) Uani 1 1 d . . . . .
H21 H 0.087541 0.553003 0.716310 0.048 Uiso 1 1 calc R U . . .
C22 C 0.07960(15) 0.5107(6) 0.8134(4) 0.0501(18) Uani 1 1 d . . . . .
H22 H 0.067470 0.571305 0.811999 0.060 Uiso 1 1 calc R U . . .
C23 C 0.08536(15) 0.4320(6) 0.8721(4) 0.0486(17) Uani 1 1 d . . . . .
H23 H 0.076813 0.436871 0.911248 0.058 Uiso 1 1 calc R U . . .
C24 C 0.10325(13) 0.3474(5) 0.8744(3) 0.0354(13) Uani 1 1 d . . . . .
H24 H 0.107311 0.293622 0.915408 0.042 Uiso 1 1 calc R U . . .
C25 C 0.11562(12) 0.3393(4) 0.8169(3) 0.0286(12) Uani 1 1 d . . . . .
C26 C 0.14917(11) 0.1910(4) 0.8723(3) 0.0262(11) Uani 1 1 d . . . . .
C27 C 0.15862(12) 0.2282(5) 0.9496(3) 0.0342(13) Uani 1 1 d . . . . .
H27 H 0.152692 0.298972 0.962822 0.041 Uiso 1 1 calc R U . . .
C28 C 0.17607(13) 0.1650(5) 1.0057(3) 0.0392(15) Uani 1 1 d . . . . .
H28 H 0.181973 0.190389 1.058093 0.047 Uiso 1 1 calc R U . . .
C29 C 0.18521(13) 0.0631(5) 0.9861(3) 0.0356(14) Uani 1 1 d . . . . .
H29 H 0.197443 0.017665 1.024713 0.043 Uiso 1 1 calc R U . . .
C30 C 0.17621(12) 0.0289(5) 0.9096(3) 0.0316(13) Uani 1 1 d . . . . .
H30 H 0.183079 -0.039464 0.895824 0.038 Uiso 1 1 calc R U . . .
C31 C 0.14759(12) 0.4457(4) 0.5310(3) 0.0299(12) Uani 1 1 d . . . . .
H31 H 0.146157 0.522541 0.544159 0.036 Uiso 1 1 calc R U . . .
C32 C 0.15827(13) 0.4219(5) 0.4736(3) 0.0366(14) Uani 1 1 d . . . . .
H32 H 0.163575 0.480712 0.445867 0.044 Uiso 1 1 calc R U . . .
C33 C 0.16126(13) 0.3096(5) 0.4564(3) 0.0373(14) Uani 1 1 d . . . . .
H33 H 0.169315 0.290222 0.417787 0.045 Uiso 1 1 calc R U . . .
C34 C 0.15260(13) 0.2275(5) 0.4952(3) 0.0341(13) Uani 1 1 d . . . . .
H34 H 0.154347 0.150598 0.482674 0.041 Uiso 1 1 calc R U . . .
C35 C 0.14118(11) 0.2541(4) 0.5530(3) 0.0254(11) Uani 1 1 d . . . . .
C36 C 0.12481(11) 0.0695(4) 0.5687(3) 0.0249(11) Uani 1 1 d . . . . .
C37 C 0.11028(12) 0.0467(4) 0.4911(3) 0.0295(12) Uani 1 1 d . . . . .
H37 H 0.107680 0.104757 0.453313 0.035 Uiso 1 1 calc R U . . .
C38 C 0.09973(12) -0.0586(5) 0.4690(3) 0.0319(13) Uani 1 1 d . . . . .
H38 H 0.090001 -0.073922 0.416112 0.038 Uiso 1 1 calc R U . . .
C39 C 0.10342(12) -0.1430(4) 0.5249(3) 0.0321(13) Uani 1 1 d . . . . .
H39 H 0.095995 -0.216248 0.511065 0.039 Uiso 1 1 calc R U . . .
C40 C 0.11791(12) -0.1181(4) 0.5998(3) 0.0298(12) Uani 1 1 d . . . . .
H40 H 0.120386 -0.175621 0.637913 0.036 Uiso 1 1 calc R U . . .
P1 P 0.250000 0.250000 0.500000 0.0358(5) Uani 1 2 d S . P . .
F1 F 0.26772(9) 0.3511(4) 0.4846(3) 0.0644(12) Uani 1 1 d . . . . .
F2 F 0.22594(8) 0.3358(4) 0.4931(2) 0.0623(11) Uani 1 1 d . . . . .
F3 F 0.23824(9) 0.2265(3) 0.4092(2) 0.0604(11) Uani 1 1 d . . . . .
P2 P 0.000000 0.7144(2) 0.750000 0.0476(6) Uani 1 2 d S T P . .
F4 F 0.00277(18) 0.6183(7) 0.8094(5) 0.159(3) Uani 1 1 d . U . . .
F5 F 0.03069(15) 0.7095(6) 0.7793(4) 0.140(3) Uani 1 1 d . U . . .
F6 F -0.00265(15) 0.8104(6) 0.6910(4) 0.136(2) Uani 1 1 d . U . . .
O1 O 0.23290(11) 0.7392(4) 0.6220(3) 0.0662(15) Uani 1 1 d . . . . .
C41 C 0.23484(15) 0.6402(6) 0.6096(4) 0.0500(17) Uani 1 1 d . . . . .
C42 C 0.21696(19) 0.5524(8) 0.6265(5) 0.083(3) Uani 1 1 d . . . . .
H42A H 0.203735 0.588529 0.647303 0.125 Uiso 1 1 calc R U . . .
H42B H 0.227990 0.499009 0.664906 0.125 Uiso 1 1 calc R U . . .
H42C H 0.207382 0.511913 0.578576 0.125 Uiso 1 1 calc R U . . .
C43 C 0.25621(19) 0.5982(7) 0.5780(5) 0.077(3) Uani 1 1 d . . . . .
H43A H 0.270474 0.655363 0.586070 0.115 Uiso 1 1 calc R U . . .
H43B H 0.248228 0.583190 0.522252 0.115 Uiso 1 1 calc R U . . .
H43C H 0.264028 0.528423 0.604860 0.115 Uiso 1 1 calc R U . . .
O2 O 0.0005(2) 0.2299(10) 0.8737(7) 0.166(4) Uani 1 1 d D U . . .
C44 C 0.0204(3) 0.0600(12) 0.9148(9) 0.156(6) Uani 1 1 d D U . . .
H44A H 0.032263 -0.000373 0.907318 0.234 Uiso 0.5 1 calc R U P B 1
H44B H 0.028165 0.092260 0.966893 0.234 Uiso 0.5 1 calc R U P B 1
H44C H 0.002421 0.029056 0.909174 0.234 Uiso 0.5 1 calc R U P B 1
H44D H 0.036171 0.018399 0.947745 0.234 Uiso 0.5 1 calc R U P C 2
H44E H 0.004337 0.039658 0.929015 0.234 Uiso 0.5 1 calc R U P C 2
H44F H 0.017456 0.040627 0.860158 0.234 Uiso 0.5 1 calc R U P C 2
C45 C 0.0180(7) 0.1521(19) 0.8539(16) 0.167(10) Uani 0.5 1 d D U P D 1
H45A H 0.035821 0.186357 0.858729 0.201 Uiso 0.5 1 calc R U P D 1
H45B H 0.009835 0.122558 0.800467 0.201 Uiso 0.5 1 calc R U P D 1
C46 C -0.0048(7) 0.307(2) 0.8089(14) 0.176(13) Uani 0.5 1 d D U P D 1
H46A H -0.013895 0.268950 0.758802 0.211 Uiso 0.5 1 calc R U P D 1
H46B H 0.012033 0.343966 0.806482 0.211 Uiso 0.5 1 calc R U P D 1
C45' C 0.0257(4) 0.1884(14) 0.9265(14) 0.124(8) Uani 0.5 1 d D U P D 2
H45C H 0.028221 0.211722 0.980772 0.148 Uiso 0.5 1 calc R U P D 2
H45D H 0.041486 0.212701 0.911151 0.148 Uiso 0.5 1 calc R U P D 2
C46' C 0.0046(5) 0.3498(13) 0.880(2) 0.183(14) Uani 0.5 1 d D U P D 2
H46C H 0.018756 0.374457 0.857332 0.219 Uiso 0.5 1 calc R U P D 2
H46D H 0.009407 0.375971 0.934356 0.219 Uiso 0.5 1 calc R U P D 2
C47 C -0.0236(4) 0.3904(15) 0.8311(12) 0.210(8) Uani 1 1 d D U . . .
H47A H -0.029166 0.449622 0.791445 0.315 Uiso 0.5 1 calc R U P D 1
H47B H -0.039738 0.350301 0.834354 0.315 Uiso 0.5 1 calc R U P D 1
H47C H -0.014087 0.424515 0.881526 0.315 Uiso 0.5 1 calc R U P D 1
H47D H -0.023982 0.473081 0.829842 0.315 Uiso 0.5 1 calc R U P D 2
H47E H -0.027879 0.361219 0.777955 0.315 Uiso 0.5 1 calc R U P D 2
H47F H -0.037131 0.362716 0.854181 0.315 Uiso 0.5 1 calc R U P D 2
O3 O 0.0494(3) 0.3267(14) 0.9788(8) 0.127(6) Uani 0.5 1 d D U P E 1
C48 C 0.0382(5) 0.321(2) 1.0297(13) 0.121(8) Uani 0.5 1 d D U P E 1
C49 C 0.0260(8) 0.412(3) 1.068(2) 0.235(19) Uani 0.5 1 d D U P E 1
H49A H 0.018740 0.376770 1.106443 0.353 Uiso 0.5 1 calc R U P E 1
H49B H 0.040136 0.466408 1.094579 0.353 Uiso 0.5 1 calc R U P E 1
H49C H 0.011413 0.450890 1.028745 0.353 Uiso 0.5 1 calc R U P E 1
C50 C 0.0464(5) 0.228(2) 1.0890(14) 0.129(9) Uani 0.5 1 d D U P E 1
H50A H 0.035879 0.234284 1.125212 0.194 Uiso 0.5 1 calc R U P E 1
H50B H 0.042823 0.154911 1.062608 0.194 Uiso 0.5 1 calc R U P E 1
H50C H 0.065743 0.234828 1.117705 0.194 Uiso 0.5 1 calc R U P E 1
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'
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
N3 Ir1 N12 93.4(2) . . ?
N3 Ir1 N9 92.5(2) . . ?
N12 Ir1 N9 168.7(3) . . ?
N3 Ir1 N6 171.2(3) . . ?
N12 Ir1 N6 85.0(2) . . ?
N9 Ir1 N6 87.63(19) . . ?
N3 Ir1 Rh2 89.57(18) . . ?
N12 Ir1 Rh2 88.39(18) . . ?
N9 Ir1 Rh2 82.06(17) . . ?
N6 Ir1 Rh2 81.70(16) . . ?
N3 Ir1 Cl2 96.45(18) . . ?
N12 Ir1 Cl2 95.19(19) . . ?
N9 Ir1 Cl2 93.67(18) . . ?
N6 Ir1 Cl2 92.35(18) . . ?
Rh2 Ir1 Cl2 172.79(15) . . ?
N4 Rh1 N7 93.8(4) . . ?
N4 Rh1 N10 88.8(5) . . ?
N7 Rh1 N10 170.5(6) . . ?
N4 Rh1 N1 169.7(6) . . ?
N7 Rh1 N1 88.2(4) . . ?
N10 Rh1 N1 87.6(4) . . ?
N4 Rh1 Rh2 85.0(4) . . ?
N7 Rh1 Rh2 82.6(4) . . ?
N10 Rh1 Rh2 88.5(4) . . ?
N1 Rh1 Rh2 85.3(4) . . ?
N4 Rh1 Cl1 96.5(4) . . ?
N7 Rh1 Cl1 95.7(4) . . ?
N10 Rh1 Cl1 93.1(4) . . ?
N1 Rh1 Cl1 93.3(4) . . ?
Rh2 Rh1 Cl1 177.9(5) . . ?
N10 Ir1' N1 93.6(2) . . ?
N10 Ir1' N4 88.1(3) . . ?
N1 Ir1' N4 170.9(3) . . ?
N10 Ir1' N7 171.5(3) . . ?
N1 Ir1' N7 89.0(3) . . ?
N4 Ir1' N7 88.0(2) . . ?
N10 Ir1' Rh2 91.0(2) . . ?
N1 Ir1' Rh2 88.3(2) . . ?
N4 Ir1' Rh2 82.7(2) . . ?
N7 Ir1' Rh2 81.0(2) . . ?
N10 Ir1' Cl1 94.9(2) . . ?
N1 Ir1' Cl1 96.0(2) . . ?
N4 Ir1' Cl1 92.8(2) . . ?
N7 Ir1' Cl1 92.8(2) . . ?
Rh2 Ir1' Cl1 172.4(2) . . ?
N6 Rh1' N12 89.9(4) . . ?
N6 Rh1' N9 94.0(3) . . ?
N12 Rh1' N9 171.4(5) . . ?
N6 Rh1' N3 172.6(5) . . ?
N12 Rh1' N3 87.3(3) . . ?
N9 Rh1' N3 87.9(3) . . ?
N6 Rh1' Rh2 87.1(3) . . ?
N12 Rh1' Rh2 89.0(3) . . ?
N9 Rh1' Rh2 83.6(3) . . ?
N3 Rh1' Rh2 86.0(3) . . ?
N6 Rh1' Cl2 96.7(3) . . ?
N12 Rh1' Cl2 93.7(3) . . ?
N9 Rh1' Cl2 93.4(3) . . ?
N3 Rh1' Cl2 90.4(3) . . ?
Rh2 Rh1' Cl2 175.4(4) . . ?
N8 Rh2 N5 91.80(18) . . ?
N8 Rh2 N2 90.68(18) . . ?
N5 Rh2 N2 177.52(17) . . ?
N8 Rh2 N11 178.75(19) . . ?
N5 Rh2 N11 89.42(18) . . ?
N2 Rh2 N11 88.10(18) . . ?
N8 Rh2 Rh1' 92.2(2) . . ?
N5 Rh2 Rh1' 89.5(2) . . ?
N2 Rh2 Rh1' 90.6(2) . . ?
N11 Rh2 Rh1' 87.5(2) . . ?
N8 Rh2 Ir1' 94.74(18) . . ?
N5 Rh2 Ir1' 93.44(16) . . ?
N2 Rh2 Ir1' 86.21(16) . . ?
N11 Rh2 Ir1' 85.48(17) . . ?
Rh1' Rh2 Ir1' 172.4(2) . . ?
N8 Rh2 Rh1 93.7(3) . . ?
N5 Rh2 Rh1 89.9(3) . . ?
N2 Rh2 Rh1 89.8(3) . . ?
N11 Rh2 Rh1 86.6(3) . . ?
N8 Rh2 Ir1 94.40(15) . . ?
N5 Rh2 Ir1 93.78(14) . . ?
N2 Rh2 Ir1 86.17(14) . . ?
N11 Rh2 Ir1 85.22(14) . . ?
Rh1 Rh2 Ir1 171.0(3) . . ?
C1 N1 C5 119.1(4) . . ?
C1 N1 Ir1' 121.6(4) . . ?
C5 N1 Ir1' 119.1(4) . . ?
C1 N1 Rh1 120.4(5) . . ?
C5 N1 Rh1 120.0(4) . . ?
C5 N2 C6 122.5(5) . . ?
C5 N2 Rh2 118.4(3) . . ?
C6 N2 Rh2 118.9(3) . . ?
C10 N3 C6 117.7(5) . . ?
C10 N3 Ir1 121.8(4) . . ?
C6 N3 Ir1 120.1(4) . . ?
C10 N3 Rh1' 123.2(4) . . ?
C6 N3 Rh1' 118.7(4) . . ?
C11 N4 C15 118.0(5) . . ?
C11 N4 Rh1 118.8(5) . . ?
C15 N4 Rh1 122.8(5) . . ?
C11 N4 Ir1' 118.3(4) . . ?
C15 N4 Ir1' 122.9(4) . . ?
C16 N5 C15 125.4(5) . . ?
C16 N5 Rh2 117.0(4) . . ?
C15 N5 Rh2 116.2(3) . . ?
C16 N6 C20 118.2(5) . . ?
C16 N6 Rh1' 121.9(4) . . ?
C20 N6 Rh1' 119.9(5) . . ?
C16 N6 Ir1 122.1(4) . . ?
C20 N6 Ir1 119.7(4) . . ?
C21 N7 C25 117.7(4) . . ?
C21 N7 Rh1 117.7(5) . . ?
C25 N7 Rh1 124.2(5) . . ?
C21 N7 Ir1' 119.5(4) . . ?
C25 N7 Ir1' 122.7(4) . . ?
C26 N8 C25 127.0(4) . . ?
C26 N8 Rh2 117.6(3) . . ?
C25 N8 Rh2 115.4(3) . . ?
C30 N9 C26 118.5(4) . . ?
C30 N9 Rh1' 120.7(4) . . ?
C26 N9 Rh1' 120.8(4) . . ?
C30 N9 Ir1 117.9(4) . . ?
C26 N9 Ir1 123.5(3) . . ?
C31 N10 C35 118.6(4) . . ?
C31 N10 Ir1' 122.3(4) . . ?
C35 N10 Ir1' 118.9(4) . . ?
C31 N10 Rh1 123.3(5) . . ?
C35 N10 Rh1 118.1(4) . . ?
C35 N11 C36 121.4(4) . . ?
C35 N11 Rh2 120.7(3) . . ?
C36 N11 Rh2 117.8(3) . . ?
C40 N12 C36 118.7(4) . . ?
C40 N12 Ir1 121.5(3) . . ?
C36 N12 Ir1 119.0(3) . . ?
C40 N12 Rh1' 119.6(4) . . ?
C36 N12 Rh1' 119.5(4) . . ?
N1 C1 C2 123.1(5) . . ?
C1 C2 C3 118.1(5) . . ?
C4 C3 C2 120.5(5) . . ?
C3 C4 C5 119.2(5) . . ?
N1 C5 N2 116.5(5) . . ?
N1 C5 C4 120.1(4) . . ?
N2 C5 C4 123.1(5) . . ?
N2 C6 N3 116.4(5) . . ?
N2 C6 C7 124.0(5) . . ?
N3 C6 C7 119.5(5) . . ?
C8 C7 C6 121.0(5) . . ?
C7 C8 C9 120.1(6) . . ?
C10 C9 C8 118.0(5) . . ?
C9 C10 N3 123.6(5) . . ?
N4 C11 C12 123.7(6) . . ?
C11 C12 C13 118.1(6) . . ?
C14 C13 C12 119.6(6) . . ?
C13 C14 C15 120.3(6) . . ?
N4 C15 N5 115.5(5) . . ?
N4 C15 C14 120.2(5) . . ?
N5 C15 C14 124.0(5) . . ?
N6 C16 N5 116.9(5) . . ?
N6 C16 C17 120.1(5) . . ?
N5 C16 C17 122.8(5) . . ?
C18 C17 C16 120.2(6) . . ?
C17 C18 C19 119.4(6) . . ?
C20 C19 C18 118.7(5) . . ?
C19 C20 N6 123.4(6) . . ?
N7 C21 C22 123.7(6) . . ?
C21 C22 C23 118.1(6) . . ?
C24 C23 C22 120.3(6) . . ?
C23 C24 C25 120.1(5) . . ?
N8 C25 N7 115.9(4) . . ?
N8 C25 C24 123.8(5) . . ?
N7 C25 C24 120.0(5) . . ?
N8 C26 N9 116.1(4) . . ?
N8 C26 C27 124.4(5) . . ?
N9 C26 C27 119.4(5) . . ?
C28 C27 C26 121.2(5) . . ?
C27 C28 C29 119.5(5) . . ?
C30 C29 C28 118.7(5) . . ?
N9 C30 C29 122.7(5) . . ?
C32 C31 N10 123.3(5) . . ?
C31 C32 C33 118.4(5) . . ?
C34 C33 C32 119.4(5) . . ?
C33 C34 C35 121.1(5) . . ?
N10 C35 N11 116.7(4) . . ?
N10 C35 C34 119.1(4) . . ?
N11 C35 C34 124.1(5) . . ?
N12 C36 N11 115.9(4) . . ?
N12 C36 C37 119.6(4) . . ?
N11 C36 C37 124.2(5) . . ?
C38 C37 C36 120.6(5) . . ?
C37 C38 C39 119.4(5) . . ?
C40 C39 C38 118.4(5) . . ?
N12 C40 C39 123.3(5) . . ?
F2 P1 F2 180.0(2) 7_556 . ?
F2 P1 F1 89.4(2) 7_556 7_556 ?
F2 P1 F1 90.6(2) . 7_556 ?
F2 P1 F1 90.6(2) 7_556 . ?
F2 P1 F1 89.4(2) . . ?
F1 P1 F1 180.0(3) 7_556 . ?
F2 P1 F3 90.3(2) 7_556 . ?
F2 P1 F3 89.7(2) . . ?
F1 P1 F3 89.7(2) 7_556 . ?
F1 P1 F3 90.3(2) . . ?
F2 P1 F3 89.7(2) 7_556 7_556 ?
F2 P1 F3 90.3(2) . 7_556 ?
F1 P1 F3 90.3(2) 7_556 7_556 ?
F1 P1 F3 89.7(2) . 7_556 ?
F3 P1 F3 180.0 . 7_556 ?
F5 P2 F5 175.5(6) 2_556 . ?
F5 P2 F6 86.1(4) 2_556 . ?
F5 P2 F6 97.2(4) . . ?
F5 P2 F6 97.2(4) 2_556 2_556 ?
F5 P2 F6 86.1(4) . 2_556 ?
F6 P2 F6 84.6(6) . 2_556 ?
F5 P2 F4 94.1(4) 2_556 . ?
F5 P2 F4 82.6(4) . . ?
F6 P2 F4 179.8(5) . . ?
F6 P2 F4 95.3(4) 2_556 . ?
F5 P2 F4 82.6(4) 2_556 2_556 ?
F5 P2 F4 94.1(4) . 2_556 ?
F6 P2 F4 95.3(4) . 2_556 ?
F6 P2 F4 179.8(5) 2_556 2_556 ?
F4 P2 F4 84.8(7) . 2_556 ?
O1 C41 C43 121.0(7) . . ?
O1 C41 C42 123.1(8) . . ?
C43 C41 C42 115.9(7) . . ?
C46' O2 C45' 101.9(13) . . ?
C45 O2 C46 100.2(13) . . ?
O2 C45 C44 101.2(12) . . ?
O2 C46 C47 99.6(14) . . ?
O2 C45' C44 99.3(12) . . ?
O2 C46' C47 100.0(14) . . ?
O3 C48 C50 118(2) . . ?
O3 C48 C49 132(3) . . ?
C50 C48 C49 105(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N3 1.980(5) . ?
Ir1 N12 2.042(6) . ?
Ir1 N9 2.130(6) . ?
Ir1 N6 2.172(5) . ?
Ir1 Rh2 2.380(4) . ?
Ir1 Cl2 2.384(4) . ?
Rh1 N4 2.027(11) . ?
Rh1 N7 2.066(11) . ?
Rh1 N10 2.109(11) . ?
Rh1 N1 2.149(10) . ?
Rh1 Rh2 2.375(11) . ?
Rh1 Cl1 2.391(11) . ?
Ir1' N10 2.015(6) . ?
Ir1' N1 2.028(6) . ?
Ir1' N4 2.144(7) . ?
Ir1' N7 2.157(6) . ?
Ir1' Rh2 2.366(5) . ?
Ir1' Cl1 2.409(6) . ?
Rh1' N6 1.969(8) . ?
Rh1' N12 2.061(9) . ?
Rh1' N9 2.102(9) . ?
Rh1' N3 2.179(8) . ?
Rh1' Rh2 2.342(8) . ?
Rh1' Cl2 2.417(9) . ?
Rh2 N8 1.965(4) . ?
Rh2 N5 1.986(5) . ?
Rh2 N2 2.022(5) . ?
Rh2 N11 2.050(4) . ?
N1 C1 1.358(6) . ?
N1 C5 1.361(6) . ?
N2 C5 1.368(6) . ?
N2 C6 1.371(6) . ?
N3 C10 1.373(6) . ?
N3 C6 1.377(6) . ?
N4 C11 1.344(7) . ?
N4 C15 1.366(7) . ?
N5 C16 1.376(6) . ?
N5 C15 1.380(7) . ?
N6 C16 1.358(7) . ?
N6 C20 1.366(6) . ?
N7 C21 1.350(7) . ?
N7 C25 1.378(6) . ?
N8 C26 1.368(7) . ?
N8 C25 1.375(7) . ?
N9 C30 1.358(7) . ?
N9 C26 1.375(6) . ?
N10 C31 1.360(6) . ?
N10 C35 1.367(6) . ?
N11 C35 1.372(6) . ?
N11 C36 1.376(6) . ?
N12 C40 1.360(6) . ?
N12 C36 1.368(6) . ?
C1 C2 1.373(8) . ?
C2 C3 1.383(8) . ?
C3 C4 1.376(7) . ?
C4 C5 1.413(7) . ?
C6 C7 1.404(8) . ?
C7 C8 1.349(7) . ?
C8 C9 1.390(8) . ?
C9 C10 1.361(8) . ?
C11 C12 1.375(9) . ?
C12 C13 1.378(9) . ?
C13 C14 1.366(9) . ?
C14 C15 1.395(8) . ?
C16 C17 1.411(8) . ?
C17 C18 1.362(8) . ?
C18 C19 1.390(9) . ?
C19 C20 1.357(9) . ?
C21 C22 1.363(8) . ?
C22 C23 1.374(9) . ?
C23 C24 1.359(8) . ?
C24 C25 1.390(7) . ?
C26 C27 1.400(7) . ?
C27 C28 1.355(8) . ?
C28 C29 1.383(8) . ?
C29 C30 1.378(7) . ?
C31 C32 1.355(8) . ?
C32 C33 1.387(8) . ?
C33 C34 1.357(7) . ?
C34 C35 1.395(7) . ?
C36 C37 1.397(7) . ?
C37 C38 1.371(7) . ?
C38 C39 1.393(7) . ?
C39 C40 1.361(7) . ?
P1 F2 1.585(4) 7_556 ?
P1 F2 1.585(4) . ?
P1 F1 1.588(4) 7_556 ?
P1 F1 1.588(4) . ?
P1 F3 1.589(4) . ?
P1 F3 1.589(4) 7_556 ?
P2 F5 1.515(7) 2_556 ?
P2 F5 1.515(7) . ?
P2 F6 1.536(6) . ?
P2 F6 1.536(6) 2_556 ?
P2 F4 1.543(7) . ?
P2 F4 1.543(7) 2_556 ?
O1 C41 1.205(8) . ?
C41 C43 1.487(10) . ?
C41 C42 1.490(11) . ?
O2 C45 1.418(10) . ?
O2 C46' 1.435(10) . ?
O2 C45' 1.441(10) . ?
O2 C46 1.444(10) . ?
C44 C45 1.528(10) . ?
C44 C45' 1.548(10) . ?
C46 C47 1.533(10) . ?
C46' C47 1.533(10) . ?
O3 C48 1.240(10) . ?
C48 C50 1.504(10) . ?
C48 C49 1.523(10) . ?
