#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/09/7110916.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110916
loop_
_publ_author_name
'Connelly, Neil G.'
'Hayward, Owen D.'
'Klangsinsirikul, Phimphaka'
'Orpen, A. Guy'
'Rieger, Philip H.'
_publ_section_title
;
 Redox-active heterobinuclear triazenide-bridged complexes; ancillary
 ligand control of electron distribution in a three-electron metal--metal
 bond
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              963
_journal_paper_doi               10.1039/b001764g
_journal_year                    2000
_chemical_formula_sum            'C67.5 H60 Cl3 F6 Ir N6 O2 P3 Rh'
_chemical_formula_weight         1595.58
_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                97.712(12)
_cell_angle_beta                 98.499(19)
_cell_angle_gamma                90.430(12)
_cell_formula_units_Z            2
_cell_length_a                   12.967(3)
_cell_length_b                   13.714(2)
_cell_length_c                   19.830(3)
_cell_measurement_reflns_used    142
_cell_measurement_temperature    173(2)
_cell_volume                     3454.7(11)
_computing_cell_refinement       'SAINT (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        'SAINT (Siemens, 1995b)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.1239
_diffrn_reflns_av_sigmaI/netI    0.1873
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29499
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    2.412
_exptl_absorpt_correction_T_max  0.719334
_exptl_absorpt_correction_T_min  0.422135
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick 1996'
_exptl_crystal_colour            'Dark orange'
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1590
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         12092
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0489P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                6560
_reflns_number_total             12092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001764gsup1.cif
_cod_data_source_block
4+.[Rh(CO)(PPh3)(mu-RNNNR)2Ir(CO)(PPh3)][PF6].1.5CH2Cl2
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C67.50 H60 Cl3 F6 Ir N6 O2 P3 Rh'
_cod_database_code               7110916
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
Rh1 Rh 0.73773(4) 0.30918(4) 0.24838(3) 0.0184(2) Uani 0.531(3) 1 d P A 1
Rh2 Rh 0.90353(4) 0.18990(4) 0.26047(3) 0.0196(2) Uani 0.469(3) 1 d P A 2
Ir1 Ir 0.90353(4) 0.18990(4) 0.26047(3) 0.0196(2) Uani 0.531(3) 1 d P A 1
Ir2 Ir 0.73773(4) 0.30918(4) 0.24838(3) 0.0184(2) Uani 0.469(3) 1 d P A 2
P1 P 0.9014(2) 0.11201(19) 0.35734(15) 0.0232(7) Uani 1 1 d . . .
P2 P 0.6190(2) 0.24781(18) 0.15164(14) 0.0213(6) Uani 1 1 d . . .
P6 P 0.6340(3) 1.2590(2) 0.72318(18) 0.0365(8) Uani 1 1 d . . .
F1 F 0.5312(6) 1.2619(5) 0.7609(4) 0.066(2) Uani 1 1 d . . .
F2 F 0.7372(5) 1.2563(5) 0.6879(4) 0.053(2) Uani 1 1 d . . .
F3 F 0.6711(7) 1.1645(5) 0.7569(5) 0.088(3) Uani 1 1 d . . .
F4 F 0.6957(6) 1.3246(5) 0.7893(4) 0.065(2) Uani 1 1 d . . .
F5 F 0.5752(7) 1.1926(7) 0.6590(5) 0.118(4) Uani 1 1 d . . .
F6 F 0.6001(6) 1.3565(6) 0.6923(4) 0.079(3) Uani 1 1 d . . .
O1 O 0.8111(6) 0.0086(5) 0.1691(4) 0.038(2) Uani 1 1 d . A .
O2 O 0.6187(6) 0.2279(5) 0.3492(4) 0.035(2) Uani 1 1 d . A .
N1 N 0.9424(6) 0.2534(6) 0.1758(4) 0.023(2) Uani 1 1 d . . .
N2 N 0.9085(7) 0.3374(6) 0.1582(5) 0.027(2) Uani 1 1 d . A .
N3 N 0.8341(6) 0.3762(5) 0.1894(4) 0.020(2) Uani 1 1 d . . .
N4 N 0.9720(7) 0.3212(5) 0.3171(4) 0.021(2) Uani 1 1 d . . .
N5 N 0.9251(6) 0.3929(5) 0.3491(4) 0.021(2) Uani 1 1 d . A .
N6 N 0.8252(6) 0.3907(5) 0.3355(4) 0.020(2) Uani 1 1 d . . .
C1 C 0.8463(8) 0.0760(8) 0.2050(5) 0.023(3) Uani 1 1 d . . .
C2 C 0.6596(9) 0.2577(7) 0.3080(6) 0.033(3) Uani 1 1 d . . .
C3 C 0.8842(8) 0.1841(7) 0.4382(6) 0.026(3) Uani 1 1 d . A .
C4 C 0.7981(10) 0.1679(8) 0.4698(7) 0.045(3) Uani 1 1 d . . .
H4A H 0.7481 0.1181 0.4483 0.055 Uiso 1 1 calc R A .
C5 C 0.7821(11) 0.2224(8) 0.5325(6) 0.051(4) Uani 1 1 d . A .
H5B H 0.7230 0.2092 0.5533 0.061 Uiso 1 1 calc R . .
C6 C 0.8545(10) 0.2957(8) 0.5633(6) 0.043(3) Uani 1 1 d . . .
H6A H 0.8451 0.3337 0.6055 0.052 Uiso 1 1 calc R A .
C7 C 0.9400(10) 0.3136(8) 0.5327(6) 0.041(3) Uani 1 1 d . A .
H7A H 0.9897 0.3635 0.5546 0.049 Uiso 1 1 calc R . .
C8 C 0.9554(9) 0.2599(7) 0.4700(6) 0.030(3) Uani 1 1 d . . .
H8A H 1.0139 0.2746 0.4490 0.036 Uiso 1 1 calc R A .
C9 C 0.8180(8) 0.0019(7) 0.3515(5) 0.023(3) Uani 1 1 d . A .
C10 C 0.7171(9) -0.0051(7) 0.3128(6) 0.032(3) Uani 1 1 d . . .
H10A H 0.6922 0.0476 0.2888 0.039 Uiso 1 1 calc R A .
C11 C 0.6538(9) -0.0887(7) 0.3095(6) 0.035(3) Uani 1 1 d . A .
H11A H 0.5858 -0.0932 0.2835 0.042 Uiso 1 1 calc R . .
C12 C 0.6910(10) -0.1652(7) 0.3445(6) 0.035(3) Uani 1 1 d . . .
H12A H 0.6484 -0.2226 0.3421 0.042 Uiso 1 1 calc R A .
C13 C 0.7890(10) -0.1592(7) 0.3827(6) 0.038(3) Uani 1 1 d . A .
H13A H 0.8133 -0.2119 0.4067 0.046 Uiso 1 1 calc R . .
C14 C 0.8521(9) -0.0761(7) 0.3862(6) 0.032(3) Uani 1 1 d . . .
H14A H 0.9197 -0.0726 0.4126 0.038 Uiso 1 1 calc R A .
C15 C 1.0306(8) 0.0609(7) 0.3700(6) 0.024(3) Uani 1 1 d . A .
C16 C 1.1023(9) 0.0821(8) 0.4284(6) 0.034(3) Uani 1 1 d . . .
H16A H 1.0838 0.1219 0.4676 0.041 Uiso 1 1 calc R A .
C17 C 1.2034(9) 0.0449(9) 0.4302(7) 0.048(4) Uani 1 1 d U A .
H17A H 1.2527 0.0591 0.4710 0.058 Uiso 1 1 calc R . .
C18 C 1.2318(10) -0.0128(9) 0.3725(7) 0.052(4) Uani 1 1 d . . .
H18A H 1.3009 -0.0360 0.3736 0.062 Uiso 1 1 calc R A .
C19 C 1.1600(9) -0.0358(8) 0.3147(7) 0.044(3) Uani 1 1 d . A .
H19A H 1.1786 -0.0762 0.2758 0.053 Uiso 1 1 calc R . .
C20 C 1.0595(9) -0.0002(7) 0.3127(6) 0.032(3) Uani 1 1 d . . .
H20A H 1.0097 -0.0172 0.2725 0.039 Uiso 1 1 calc R A .
C21 C 0.5079(8) 0.3287(7) 0.1501(5) 0.022(3) Uani 1 1 d . A .
C22 C 0.5290(8) 0.4313(7) 0.1634(5) 0.024(3) Uani 1 1 d . . .
H22A H 0.5990 0.4561 0.1738 0.029 Uiso 1 1 calc R A .
C23 C 0.4471(10) 0.4953(8) 0.1612(6) 0.037(3) Uani 1 1 d . A .
H23A H 0.4621 0.5641 0.1717 0.044 Uiso 1 1 calc R . .
C24 C 0.3445(10) 0.4631(9) 0.1444(7) 0.049(4) Uani 1 1 d . . .
H24A H 0.2895 0.5083 0.1408 0.059 Uiso 1 1 calc R A .
C25 C 0.3244(9) 0.3632(9) 0.1332(7) 0.053(4) Uani 1 1 d . A .
H25A H 0.2541 0.3395 0.1252 0.063 Uiso 1 1 calc R . .
C26 C 0.4040(9) 0.2958(8) 0.1332(6) 0.043(3) Uani 1 1 d . . .
H26A H 0.3877 0.2274 0.1217 0.052 Uiso 1 1 calc R A .
C27 C 0.6588(8) 0.2470(7) 0.0670(5) 0.023(3) Uani 1 1 d . A .
C28 C 0.7503(8) 0.1993(7) 0.0541(6) 0.028(3) Uani 1 1 d . . .
H28A H 0.7898 0.1676 0.0887 0.033 Uiso 1 1 calc R A .
C29 C 0.7833(10) 0.1988(8) -0.0104(6) 0.039(3) Uani 1 1 d . A .
H29A H 0.8446 0.1654 -0.0198 0.047 Uiso 1 1 calc R . .
C30 C 0.7277(10) 0.2460(8) -0.0595(6) 0.042(3) Uani 1 1 d . . .
H30A H 0.7509 0.2460 -0.1027 0.051 Uiso 1 1 calc R A .
C31 C 0.6375(11) 0.2942(8) -0.0468(6) 0.048(4) Uani 1 1 d . A .
H31A H 0.5989 0.3266 -0.0814 0.057 Uiso 1 1 calc R . .
C32 C 0.6035(9) 0.2950(7) 0.0166(6) 0.033(3) Uani 1 1 d . . .
H32A H 0.5421 0.3287 0.0254 0.040 Uiso 1 1 calc R A .
C33 C 0.5596(8) 0.1250(7) 0.1495(5) 0.022(3) Uani 1 1 d . A .
C34 C 0.5005(9) 0.1093(7) 0.2007(6) 0.032(3) Uani 1 1 d . . .
H34A H 0.4934 0.1610 0.2365 0.038 Uiso 1 1 calc R A .
C35 C 0.4522(8) 0.0186(8) 0.1992(6) 0.034(3) Uani 1 1 d . A .
H35A H 0.4117 0.0086 0.2340 0.041 Uiso 1 1 calc R . .
C36 C 0.4623(8) -0.0580(8) 0.1473(6) 0.033(3) Uani 1 1 d . . .
H36A H 0.4297 -0.1205 0.1465 0.040 Uiso 1 1 calc R A .
C37 C 0.5207(8) -0.0413(7) 0.0974(6) 0.030(3) Uani 1 1 d . A .
H37A H 0.5276 -0.0934 0.0618 0.036 Uiso 1 1 calc R . .
C38 C 0.5701(8) 0.0491(7) 0.0969(6) 0.027(3) Uani 1 1 d . . .
H38A H 0.6100 0.0588 0.0617 0.032 Uiso 1 1 calc R A .
C39 C 1.0199(9) 0.2090(7) 0.1356(6) 0.032(3) Uani 1 1 d . A .
C40 C 1.0781(8) 0.1335(7) 0.1592(6) 0.031(3) Uani 1 1 d . . .
H40A H 1.0690 0.1116 0.2015 0.038 Uiso 1 1 calc R A .
C41 C 1.1512(9) 0.0893(8) 0.1200(6) 0.038(3) Uani 1 1 d . A .
H41A H 1.1905 0.0366 0.1360 0.046 Uiso 1 1 calc R . .
C42 C 1.1673(9) 0.1194(7) 0.0603(6) 0.029(3) Uani 1 1 d . . .
C43 C 1.2484(10) 0.0731(8) 0.0185(6) 0.044(3) Uani 1 1 d . A .
H43A H 1.2854 0.0230 0.0429 0.067 Uiso 1 1 calc R . .
H43B H 1.2983 0.1241 0.0125 0.067 Uiso 1 1 calc R . .
H43C H 1.2137 0.0424 -0.0267 0.067 Uiso 1 1 calc R . .
C44 C 1.1094(9) 0.1950(8) 0.0367(6) 0.033(3) Uani 1 1 d . A .
H44A H 1.1189 0.2157 -0.0059 0.039 Uiso 1 1 calc R . .
C45 C 1.0359(8) 0.2421(7) 0.0751(5) 0.028(3) Uani 1 1 d . . .
H45A H 0.9981 0.2958 0.0595 0.034 Uiso 1 1 calc R A .
C46 C 1.0820(8) 0.3410(7) 0.3192(5) 0.024(3) Uani 1 1 d . A .
C47 C 1.1510(8) 0.2652(7) 0.3195(6) 0.027(3) Uani 1 1 d . . .
H47A H 1.1263 0.1998 0.3195 0.032 Uiso 1 1 calc R A .
C48 C 1.2572(8) 0.2842(8) 0.3199(6) 0.033(3) Uani 1 1 d . A .
H48A H 1.3035 0.2308 0.3178 0.040 Uiso 1 1 calc R . .
C49 C 1.2964(9) 0.3793(8) 0.3231(6) 0.031(3) Uani 1 1 d . . .
C50 C 1.4127(9) 0.4008(9) 0.3265(6) 0.047(3) Uani 1 1 d . A .
H50A H 1.4337 0.4594 0.3599 0.070 Uiso 1 1 calc R . .
H50B H 1.4270 0.4124 0.2810 0.070 Uiso 1 1 calc R . .
H50C H 1.4522 0.3444 0.3407 0.070 Uiso 1 1 calc R . .
C51 C 1.2258(9) 0.4533(8) 0.3226(6) 0.038(3) Uani 1 1 d . A .
H51A H 1.2509 0.5189 0.3243 0.046 Uiso 1 1 calc R . .
C52 C 1.1194(9) 0.4368(8) 0.3198(6) 0.033(3) Uani 1 1 d . . .
H52A H 1.0729 0.4898 0.3184 0.040 Uiso 1 1 calc R A .
C53 C 0.7765(8) 0.4656(7) 0.3779(5) 0.022(3) Uani 1 1 d . A .
C54 C 0.8238(8) 0.5055(7) 0.4436(5) 0.022(3) Uani 1 1 d . . .
H54A H 0.8888 0.4813 0.4624 0.027 Uiso 1 1 calc R A .
C55 C 0.7775(9) 0.5796(7) 0.4816(6) 0.034(3) Uani 1 1 d . A .
H55A H 0.8122 0.6073 0.5257 0.041 Uiso 1 1 calc R . .
C56 C 0.6796(9) 0.6152(7) 0.4563(5) 0.028(3) Uani 1 1 d . . .
C57 C 0.6253(10) 0.6952(8) 0.4965(6) 0.050(4) Uani 1 1 d . A .
H57A H 0.5506 0.6923 0.4783 0.074 Uiso 1 1 calc R . .
H57B H 0.6550 0.7595 0.4922 0.074 Uiso 1 1 calc R . .
H57C H 0.6348 0.6856 0.5451 0.074 Uiso 1 1 calc R . .
C58 C 0.6330(8) 0.5728(7) 0.3918(6) 0.026(3) Uani 1 1 d . A .
H58A H 0.5674 0.5958 0.3732 0.032 Uiso 1 1 calc R . .
C59 C 0.6791(8) 0.4967(7) 0.3527(5) 0.021(2) Uani 1 1 d . . .
H59A H 0.6436 0.4671 0.3093 0.025 Uiso 1 1 calc R A .
C60 C 0.8045(8) 0.4686(7) 0.1671(6) 0.023(3) Uani 1 1 d . A .
C61 C 0.7814(8) 0.4773(7) 0.0966(6) 0.026(3) Uani 1 1 d . . .
H61A H 0.7922 0.4236 0.0630 0.031 Uiso 1 1 calc R A .
C62 C 0.7424(9) 0.5652(8) 0.0762(7) 0.040(3) Uani 1 1 d . A .
H62A H 0.7263 0.5707 0.0286 0.048 Uiso 1 1 calc R . .
C63 C 0.7271(9) 0.6446(8) 0.1247(7) 0.038(3) Uani 1 1 d . . .
C64 C 0.6821(11) 0.7389(8) 0.1016(7) 0.061(4) Uani 1 1 d . A .
H64A H 0.7381 0.7890 0.1069 0.091 Uiso 1 1 calc R . .
H64B H 0.6291 0.7625 0.1299 0.091 Uiso 1 1 calc R . .
H64C H 0.6503 0.7259 0.0532 0.091 Uiso 1 1 calc R . .
C65 C 0.7511(9) 0.6340(8) 0.1930(6) 0.036(3) Uani 1 1 d . A .
H65A H 0.7403 0.6878 0.2265 0.043 Uiso 1 1 calc R . .
C66 C 0.7907(9) 0.5475(7) 0.2155(6) 0.032(3) Uani 1 1 d . . .
H66A H 0.8078 0.5431 0.2632 0.038 Uiso 1 1 calc R A .
C102 C 1.042(2) 0.6361(14) 0.1450(12) 0.137(12) Uani 0.632(7) 1 d PDU B 1
H15A H 1.1032 0.6281 0.1796 0.164 Uiso 0.632(7) 1 calc PR B 1
H15B H 0.9819 0.6037 0.1599 0.164 Uiso 0.632(7) 1 calc PR B 1
C101 C 1.034(3) 0.7065(19) 0.2062(11) 0.056(11) Uani 0.368(7) 1 d PDU B 2
H20B H 0.9978 0.6453 0.1811 0.068 Uiso 0.368(7) 1 calc PR B 2
H20C H 1.1090 0.6938 0.2158 0.068 Uiso 0.368(7) 1 calc PR B 2
C100 C 0.497(3) 1.0512(14) 0.5266(16) 0.077(10) Uiso 0.50 1 d PD . .
Cl5 Cl 1.0157(16) 0.7675(14) 0.1539(10) 0.174(8) Uani 0.632(7) 1 d PD B 1
Cl6 Cl 1.0642(6) 0.5639(8) 0.0663(5) 0.141(4) Uani 0.632(7) 1 d PD B 1
Cl4 Cl 1.014(2) 0.8035(16) 0.1528(8) 0.075(6) Uani 0.368(7) 1 d PD B 2
Cl3 Cl 0.9848(7) 0.7378(7) 0.2848(4) 0.056(3) Uani 0.368(7) 1 d PD B 2
Cl1 Cl 0.478(2) 0.9254(16) 0.534(2) 0.069(11) Uiso 0.23(4) 1 d PD . 1
Cl1' Cl 0.4840(8) 0.9438(10) 0.5583(8) 0.176(7) Uani 0.77(4) 1 d PD . 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'
O O 0.0106 0.0060 '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'
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'
Cl Cl 0.1484 0.1585 '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
C2 Rh1 N6 87.6(4) . .
C2 Rh1 N3 174.4(4) . .
N6 Rh1 N3 86.9(3) . .
C2 Rh1 P2 92.5(4) . .
N6 Rh1 P2 167.9(2) . .
N3 Rh1 P2 92.8(2) . .
C1 Rh2 N4 176.1(4) . .
C1 Rh2 N1 93.0(4) . .
N4 Rh2 N1 83.2(3) . .
C1 Rh2 P1 89.7(3) . .
N4 Rh2 P1 93.9(2) . .
N1 Rh2 P1 166.7(2) . .
C3 P1 C15 106.8(5) . .
C3 P1 C9 104.6(5) . .
C15 P1 C9 101.5(5) . .
C3 P1 Rh2 119.5(3) . .
C15 P1 Rh2 102.9(3) . .
C9 P1 Rh2 119.4(3) . .
C21 P2 C27 104.1(5) . .
C21 P2 C33 103.5(5) . .
C27 P2 C33 105.0(5) . .
C21 P2 Rh1 106.6(3) . .
C27 P2 Rh1 118.2(3) . .
C33 P2 Rh1 117.7(3) . .
F5 P6 F6 92.2(6) . .
F5 P6 F3 90.4(6) . .
F6 P6 F3 177.3(6) . .
F5 P6 F4 178.6(6) . .
F6 P6 F4 89.1(4) . .
F3 P6 F4 88.3(5) . .
F5 P6 F2 90.1(4) . .
F6 P6 F2 90.6(4) . .
F3 P6 F2 89.2(4) . .
F4 P6 F2 89.4(4) . .
F5 P6 F1 91.2(5) . .
F6 P6 F1 90.2(4) . .
F3 P6 F1 90.0(4) . .
F4 P6 F1 89.3(4) . .
F2 P6 F1 178.5(5) . .
N2 N1 C39 114.1(8) . .
N2 N1 Rh2 124.9(6) . .
C39 N1 Rh2 120.7(6) . .
N3 N2 N1 116.2(8) . .
N2 N3 C60 111.4(8) . .
N2 N3 Rh1 128.5(6) . .
C60 N3 Rh1 118.8(6) . .
N5 N4 C46 113.3(7) . .
N5 N4 Rh2 127.3(7) . .
C46 N4 Rh2 119.3(6) . .
N6 N5 N4 116.0(8) . .
N5 N6 C53 113.7(8) . .
N5 N6 Rh1 124.8(6) . .
C53 N6 Rh1 120.4(6) . .
O1 C1 Rh2 177.3(9) . .
O2 C2 Rh1 174.0(11) . .
C4 C3 C8 117.7(10) . .
C4 C3 P1 120.9(8) . .
C8 C3 P1 121.3(8) . .
C3 C4 C5 122.5(11) . .
C6 C5 C4 118.5(11) . .
C7 C6 C5 120.0(11) . .
C6 C7 C8 121.4(11) . .
C7 C8 C3 119.8(11) . .
C14 C9 C10 118.4(10) . .
C14 C9 P1 120.6(8) . .
C10 C9 P1 121.0(8) . .
C11 C10 C9 120.4(10) . .
C12 C11 C10 119.3(11) . .
C13 C12 C11 120.8(11) . .
C12 C13 C14 120.1(10) . .
C13 C14 C9 120.9(11) . .
C16 C15 C20 118.9(10) . .
C16 C15 P1 124.9(8) . .
C20 C15 P1 116.1(8) . .
C15 C16 C17 119.9(11) . .
C18 C17 C16 120.5(11) . .
C19 C18 C17 119.7(11) . .
C18 C19 C20 120.1(12) . .
C19 C20 C15 120.8(11) . .
C26 C21 C22 118.2(9) . .
C26 C21 P2 124.1(7) . .
C22 C21 P2 117.6(8) . .
C23 C22 C21 119.5(10) . .
C24 C23 C22 122.4(10) . .
C25 C24 C23 117.8(11) . .
C24 C25 C26 122.0(12) . .
C25 C26 C21 120.0(10) . .
C32 C27 C28 119.5(11) . .
C32 C27 P2 122.0(8) . .
C28 C27 P2 118.5(8) . .
C27 C28 C29 119.5(11) . .
C30 C29 C28 120.2(12) . .
C29 C30 C31 120.6(12) . .
C30 C31 C32 119.9(12) . .
C27 C32 C31 120.3(12) . .
C38 C33 C34 119.9(10) . .
C38 C33 P2 121.2(8) . .
C34 C33 P2 118.8(8) . .
C35 C34 C33 120.1(10) . .
C34 C35 C36 120.7(11) . .
C37 C36 C35 118.5(10) . .
C36 C37 C38 122.6(10) . .
C37 C38 C33 118.2(10) . .
C40 C39 C45 120.0(10) . .
C40 C39 N1 119.0(10) . .
C45 C39 N1 121.1(9) . .
C39 C40 C41 119.1(11) . .
C42 C41 C40 122.0(11) . .
C41 C42 C44 119.0(10) . .
C41 C42 C43 122.0(10) . .
C44 C42 C43 119.0(10) . .
C42 C44 C45 120.7(10) . .
C39 C45 C44 119.2(10) . .
C47 C46 C52 119.2(10) . .
C47 C46 N4 120.3(9) . .
C52 C46 N4 120.5(9) . .
C46 C47 C48 120.2(9) . .
C49 C48 C47 121.4(10) . .
C51 C49 C48 117.0(11) . .
C51 C49 C50 121.4(10) . .
C48 C49 C50 121.6(10) . .
C49 C51 C52 123.1(11) . .
C51 C52 C46 118.9(10) . .
C59 C53 C54 119.2(9) . .
C59 C53 N6 118.7(9) . .
C54 C53 N6 122.1(9) . .
C55 C54 C53 120.7(9) . .
C54 C55 C56 121.2(10) . .
C58 C56 C55 116.9(10) . .
C58 C56 C57 120.0(11) . .
C55 C56 C57 123.0(10) . .
C56 C58 C59 122.4(10) . .
C53 C59 C58 119.3(10) . .
C66 C60 C61 119.8(9) . .
C66 C60 N3 119.2(9) . .
C61 C60 N3 120.8(9) . .
C62 C61 C60 119.7(10) . .
C63 C62 C61 120.8(11) . .
C65 C63 C62 118.1(10) . .
C65 C63 C64 121.8(11) . .
C62 C63 C64 120.2(12) . .
C63 C65 C66 122.8(11) . .
C60 C66 C65 118.8(11) . .
Cl6 C102 Cl5 124.3(16) . .
Cl3 C101 Cl4 111.5(14) . .
Cl1 C100 C100 71(2) 2_676 2_676
Cl1 C100 Cl1' 134(2) 2_676 .
C100 C100 Cl1' 63.1(11) 2_676 .
Cl1 C100 Cl1' 12.5(13) 2_676 2_676
C100 C100 Cl1' 59.6(17) 2_676 2_676
Cl1' C100 Cl1' 122.7(16) . 2_676
Cl1 C100 Cl1 118(2) 2_676 .
C100 C100 Cl1 46.9(14) 2_676 .
Cl1' C100 Cl1 16.8(12) . .
Cl1' C100 Cl1 106.4(19) 2_676 .
C100 Cl1 C100 62(2) 2_676 .
C100 Cl1' C100 57.3(16) . 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C2 1.868(13) .
Rh1 N6 2.098(8) .
Rh1 N3 2.116(8) .
Rh1 P2 2.331(3) .
Rh2 C1 1.865(11) .
Rh2 N4 2.105(8) .
Rh2 N1 2.113(8) .
Rh2 P1 2.323(3) .
P1 C3 1.812(11) .
P1 C15 1.816(11) .
P1 C9 1.832(10) .
P2 C21 1.824(10) .
P2 C27 1.827(11) .
P2 C33 1.839(10) .
P6 F5 1.556(8) .
P6 F6 1.582(7) .
P6 F3 1.583(8) .
P6 F4 1.592(8) .
P6 F2 1.597(7) .
P6 F1 1.620(7) .
O1 C1 1.137(11) .
O2 C2 1.152(12) .
N1 N2 1.309(10) .
N1 C39 1.459(12) .
N2 N3 1.301(10) .
N3 C60 1.434(11) .
N4 N5 1.303(10) .
N4 C46 1.443(12) .
N5 N6 1.283(10) .
N6 C53 1.447(12) .
C3 C4 1.390(15) .
C3 C8 1.402(13) .
C4 C5 1.405(15) .
C5 C6 1.384(16) .
C6 C7 1.376(15) .
C7 C8 1.399(14) .
C9 C14 1.389(14) .
C9 C10 1.411(14) .
C10 C11 1.394(14) .
C11 C12 1.386(14) .
C12 C13 1.375(15) .
C13 C14 1.385(14) .
C15 C16 1.370(15) .
C15 C20 1.417(13) .
C16 C17 1.408(15) .
C17 C18 1.400(16) .
C18 C19 1.365(16) .
C19 C20 1.392(15) .
C21 C26 1.395(14) .
C21 C22 1.413(13) .
C22 C23 1.383(14) .
C23 C24 1.377(16) .
C24 C25 1.374(15) .
C25 C26 1.391(14) .
C27 C32 1.384(13) .
C27 C28 1.398(14) .
C28 C29 1.407(14) .
C29 C30 1.361(15) .
C30 C31 1.385(17) .
C31 C32 1.392(15) .
C33 C38 1.394(13) .
C33 C34 1.396(14) .
C34 C35 1.383(14) .
C35 C36 1.389(14) .
C36 C37 1.373(14) .
C37 C38 1.394(13) .
C39 C40 1.378(14) .
C39 C45 1.381(14) .
C40 C41 1.403(14) .
C41 C42 1.349(14) .
C42 C44 1.376(14) .
C42 C43 1.524(14) .
C44 C45 1.413(13) .
C46 C47 1.376(13) .
C46 C52 1.395(13) .
C47 C48 1.400(13) .
C48 C49 1.386(14) .
C49 C51 1.371(14) .
C49 C50 1.524(14) .
C51 C52 1.388(14) .
C53 C59 1.381(13) .
C53 C54 1.393(13) .
C54 C55 1.379(13) .
C55 C56 1.410(15) .
C56 C58 1.379(14) .
C56 C57 1.509(13) .
C58 C59 1.405(12) .
C60 C66 1.378(13) .
C60 C61 1.406(14) .
C61 C62 1.398(13) .
C62 C63 1.388(15) .
C63 C65 1.373(15) .
C63 C64 1.520(14) .
C65 C66 1.398(14) .
C102 Cl6 1.796(13) .
C102 Cl5 1.826(12) .
C101 Cl3 1.768(13) .
C101 Cl4 1.805(13) .
C100 Cl1 1.37(4) 2_676
C100 C100 1.65(5) 2_676
C100 Cl1' 1.693(17) .
C100 Cl1' 1.75(3) 2_676
C100 Cl1 1.769(19) .
Cl1 C100 1.37(4) 2_676
Cl1' C100 1.75(3) 2_676
