#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005332.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_7005332
loop_
_publ_author_name
'Adams, Christopher J.'
'Baber, R. Angharad'
'Connelly, Neil G.'
'Harding, Phimphaka'
'Hayward, Owen D.'
'Kandiah, Mathivathani'
'Orpen, A. Guy'
_publ_section_title
;
 Iodination of triazenide-bridged rhodium and iridium complexes:
 oxidative addition vs. one-electron oxidation.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1325
_journal_page_last               1333
_journal_paper_doi               10.1039/b700736a
_journal_year                    2007
_chemical_formula_moiety
'C30 H28 I3 N6 O2 Rh2, 1.5(C16 H36 N), 0.5(P F6), O'
_chemical_formula_sum            'C54 H82 F3 I3 N7.5 O3 P0.5 Rh2'
_chemical_formula_weight         1543.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.696(4)
_cell_length_b                   11.6049(15)
_cell_length_c                   18.233(2)
_cell_measurement_reflns_used    209
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.951
_cell_measurement_theta_min      2.183
_cell_volume                     6495.0(14)
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1998)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω 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  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_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            68787
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.081
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         14959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0780P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                10516
_reflns_number_total             14959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700736a.txt
_cod_data_source_block           6
_cod_original_cell_volume        6495.0(15)
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               7005332
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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 0.15944(2) 0.52649(5) 0.82886(3) 0.03584(15) Uani 1 1 d . . .
Rh2 Rh 0.147789(19) 0.59489(5) 0.69587(3) 0.03471(14) Uani 1 1 d . . .
I1 I 0.139283(18) 0.65733(5) 0.55344(3) 0.04662(15) Uani 1 1 d . . .
I2 I 0.072633(19) 0.70186(6) 0.72211(4) 0.05556(17) Uani 1 1 d . . .
I3 I 0.234976(19) 0.62268(5) 0.86129(3) 0.04894(15) Uani 1 1 d . . .
C1 C 0.1748(3) 0.7372(8) 0.7085(5) 0.046(2) Uani 1 1 d . . .
O1 O 0.1906(2) 0.8252(5) 0.7147(4) 0.0548(16) Uani 1 1 d . . .
C2 C 0.1317(3) 0.6491(8) 0.8768(4) 0.043(2) Uani 1 1 d . . .
O2 O 0.1172(2) 0.7216(6) 0.9087(4) 0.0613(17) Uani 1 1 d . . .
N1 N 0.1119(2) 0.4395(6) 0.6909(4) 0.0406(16) Uani 1 1 d . . .
N2 N 0.0903(2) 0.4021(7) 0.7457(4) 0.0454(17) Uani 1 1 d . . .
N3 N 0.1039(2) 0.4360(6) 0.8100(4) 0.0428(17) Uani 1 1 d . . .
N4 N 0.20368(19) 0.4961(5) 0.6775(3) 0.0343(14) Uani 1 1 d . . .
N5 N 0.21264(19) 0.4049(5) 0.7164(3) 0.0327(13) Uani 1 1 d . . .
N6 N 0.19350(19) 0.3950(5) 0.7778(3) 0.0354(14) Uani 1 1 d . . .
C11 C 0.0950(3) 0.3948(8) 0.6231(4) 0.046(2) Uani 1 1 d . . .
C12 C 0.0512(3) 0.3886(11) 0.6086(5) 0.066(3) Uani 1 1 d . . .
H12A H 0.0310 0.4146 0.6445 0.079 Uiso 1 1 calc R . .
C13 C 0.0360(3) 0.3458(12) 0.5436(7) 0.085(4) Uani 1 1 d . . .
H13A H 0.0055 0.3412 0.5356 0.102 Uiso 1 1 calc R . .
C14 C 0.0649(3) 0.3081(12) 0.4881(7) 0.081(4) Uani 1 1 d . . .
C15 C 0.1088(3) 0.3152(8) 0.5035(5) 0.056(2) Uani 1 1 d . . .
H15A H 0.1291 0.2897 0.4676 0.067 Uiso 1 1 calc R . .
C16 C 0.1243(3) 0.3580(8) 0.5692(4) 0.045(2) Uani 1 1 d . . .
H16A H 0.1547 0.3625 0.5778 0.054 Uiso 1 1 calc R . .
C17 C 0.0494(4) 0.2679(16) 0.4131(8) 0.121(6) Uani 1 1 d . . .
H17A H 0.0686 0.2993 0.3751 0.181 Uiso 1 1 calc R . .
H17B H 0.0196 0.2950 0.4047 0.181 Uiso 1 1 calc R . .
H17C H 0.0500 0.1835 0.4111 0.181 Uiso 1 1 calc R . .
C18 C 0.0755(3) 0.4025(8) 0.8689(5) 0.048(2) Uani 1 1 d . . .
C19 C 0.0310(3) 0.3881(10) 0.8565(6) 0.073(3) Uani 1 1 d . . .
H19A H 0.0195 0.3965 0.8085 0.088 Uiso 1 1 calc R . .
C20 C 0.0039(4) 0.3616(11) 0.9141(6) 0.076(3) Uani 1 1 d . . .
H20A H -0.0262 0.3479 0.9052 0.091 Uiso 1 1 calc R . .
C21 C 0.0196(4) 0.3548(8) 0.9835(8) 0.086(4) Uani 1 1 d . . .
C22 C 0.0658(4) 0.3673(9) 0.9985(6) 0.076(3) Uani 1 1 d . . .
H22A H 0.0776 0.3582 1.0464 0.091 Uiso 1 1 calc R . .
C23 C 0.0918(3) 0.3936(8) 0.9378(5) 0.059(3) Uani 1 1 d . . .
H23A H 0.1221 0.4058 0.9452 0.070 Uiso 1 1 calc R . .
C24 C -0.0087(5) 0.3279(11) 1.0529(7) 0.098(5) Uani 1 1 d . . .
H24A H -0.0388 0.3121 1.0378 0.147 Uiso 1 1 calc R . .
H24B H -0.0083 0.3944 1.0860 0.147 Uiso 1 1 calc R . .
H24C H 0.0032 0.2604 1.0782 0.147 Uiso 1 1 calc R . .
C25 C 0.2010(3) 0.2898(6) 0.8145(4) 0.0370(17) Uani 1 1 d . . .
C26 C 0.2033(3) 0.1845(8) 0.7765(5) 0.054(2) Uani 1 1 d . . .
H26A H 0.1992 0.1829 0.7249 0.065 Uiso 1 1 calc R . .
C27 C 0.2116(3) 0.0837(8) 0.8140(6) 0.062(3) Uani 1 1 d . . .
H27A H 0.2139 0.0140 0.7869 0.074 Uiso 1 1 calc R . .
C28 C 0.2166(3) 0.0794(8) 0.8895(5) 0.050(2) Uani 1 1 d . . .
C29 C 0.2147(3) 0.1860(7) 0.9268(5) 0.043(2) Uani 1 1 d . . .
H29A H 0.2193 0.1868 0.9783 0.052 Uiso 1 1 calc R . .
C30 C 0.2067(3) 0.2865(8) 0.8924(5) 0.047(2) Uani 1 1 d . . .
H30A H 0.2048 0.3557 0.9201 0.056 Uiso 1 1 calc R . .
C31 C 0.2255(4) -0.0335(9) 0.9315(7) 0.080(3) Uani 1 1 d . . .
H31C H 0.2474 -0.0788 0.9050 0.120 Uiso 1 1 calc R . .
H31D H 0.1985 -0.0781 0.9353 0.120 Uiso 1 1 calc R . .
H31E H 0.2363 -0.0155 0.9807 0.120 Uiso 1 1 calc R . .
C32 C 0.2324(2) 0.5050(6) 0.6153(4) 0.0330(16) Uani 1 1 d . . .
C33 C 0.2437(2) 0.4081(6) 0.5734(4) 0.0337(16) Uani 1 1 d . . .
H33C H 0.2312 0.3349 0.5835 0.040 Uiso 1 1 calc R . .
C34 C 0.2735(2) 0.4214(7) 0.5170(4) 0.0394(18) Uani 1 1 d . . .
H34D H 0.2815 0.3550 0.4897 0.047 Uiso 1 1 calc R . .
C35 C 0.2921(2) 0.5247(8) 0.4982(4) 0.0401(18) Uani 1 1 d . . .
C36 C 0.2807(3) 0.6208(7) 0.5410(4) 0.0410(19) Uani 1 1 d . . .
H36C H 0.2935 0.6935 0.5305 0.049 Uiso 1 1 calc R . .
C37 C 0.2513(2) 0.6114(7) 0.5979(4) 0.0370(17) Uani 1 1 d . . .
H37C H 0.2439 0.6778 0.6256 0.044 Uiso 1 1 calc R . .
C38 C 0.3241(3) 0.5356(9) 0.4372(5) 0.056(2) Uani 1 1 d . . .
H38D H 0.3374 0.4604 0.4276 0.084 Uiso 1 1 calc R . .
H38E H 0.3467 0.5911 0.4509 0.084 Uiso 1 1 calc R . .
H38F H 0.3091 0.5625 0.3929 0.084 Uiso 1 1 calc R . .
N7 N 0.6482(2) 0.6578(6) 0.7151(4) 0.0448(16) Uani 1 1 d . . .
C41 C 0.6803(3) 0.7373(7) 0.6769(5) 0.046(2) Uani 1 1 d . . .
H41A H 0.7095 0.7234 0.6985 0.055 Uiso 1 1 calc R . .
H41B H 0.6818 0.7141 0.6247 0.055 Uiso 1 1 calc R . .
C42 C 0.6718(3) 0.8647(8) 0.6795(5) 0.051(2) Uani 1 1 d . . .
H42A H 0.6720 0.8912 0.7311 0.062 Uiso 1 1 calc R . .
H42B H 0.6427 0.8811 0.6587 0.062 Uiso 1 1 calc R . .
C43 C 0.7066(3) 0.9304(7) 0.6358(5) 0.046(2) Uani 1 1 d . . .
H4A H 0.7048 0.9077 0.5836 0.055 Uiso 1 1 calc R . .
H4B H 0.7358 0.9085 0.6541 0.055 Uiso 1 1 calc R . .
C44 C 0.7012(4) 1.0637(9) 0.6420(7) 0.073(3) Uani 1 1 d . . .
H44A H 0.7239 1.1019 0.6131 0.109 Uiso 1 1 calc R . .
H44B H 0.7038 1.0869 0.6935 0.109 Uiso 1 1 calc R . .
H44C H 0.6724 1.0860 0.6233 0.109 Uiso 1 1 calc R . .
C45 C 0.6662(3) 0.5362(7) 0.7141(5) 0.048(2) Uani 1 1 d . . .
H45A H 0.6712 0.5133 0.6625 0.057 Uiso 1 1 calc R . .
H45B H 0.6948 0.5361 0.7392 0.057 Uiso 1 1 calc R . .
C46 C 0.6377(4) 0.4479(8) 0.7495(6) 0.065(3) Uani 1 1 d . . .
H46A H 0.6076 0.4552 0.7306 0.078 Uiso 1 1 calc R . .
H46B H 0.6370 0.4606 0.8032 0.078 Uiso 1 1 calc R . .
C47 C 0.6552(3) 0.3258(7) 0.7331(6) 0.058(2) Uani 1 1 d . . .
H47A H 0.6539 0.3120 0.6795 0.069 Uiso 1 1 calc R . .
H47B H 0.6861 0.3216 0.7482 0.069 Uiso 1 1 calc R . .
C48 C 0.6297(5) 0.2317(10) 0.7724(8) 0.097(5) Uani 1 1 d . . .
H48A H 0.6427 0.1565 0.7614 0.145 Uiso 1 1 calc R . .
H48B H 0.5994 0.2327 0.7556 0.145 Uiso 1 1 calc R . .
H48C H 0.6306 0.2453 0.8254 0.145 Uiso 1 1 calc R . .
C49 C 0.6039(3) 0.6634(9) 0.6752(6) 0.055(2) Uani 1 1 d . . .
H49A H 0.5818 0.6247 0.7061 0.066 Uiso 1 1 calc R . .
H49B H 0.5953 0.7453 0.6707 0.066 Uiso 1 1 calc R . .
C50 C 0.6027(3) 0.6086(9) 0.5983(6) 0.059(2) Uani 1 1 d . . .
H50A H 0.6256 0.6428 0.5668 0.070 Uiso 1 1 calc R . .
H50B H 0.6079 0.5246 0.6018 0.070 Uiso 1 1 calc R . .
C51 C 0.5579(3) 0.6319(10) 0.5662(7) 0.073(3) Uani 1 1 d . . .
H51A H 0.5530 0.7160 0.5629 0.087 Uiso 1 1 calc R . .
H51B H 0.5353 0.5989 0.5986 0.087 Uiso 1 1 calc R . .
C52 C 0.5544(4) 0.5773(13) 0.4887(8) 0.093(4) Uani 1 1 d . . .
H52A H 0.5304 0.6133 0.4618 0.139 Uiso 1 1 calc R . .
H52B H 0.5489 0.4944 0.4934 0.139 Uiso 1 1 calc R . .
H52C H 0.5818 0.5895 0.4620 0.139 Uiso 1 1 calc R . .
C53 C 0.6389(3) 0.6976(7) 0.7924(5) 0.050(2) Uani 1 1 d . . .
H53A H 0.6183 0.6428 0.8153 0.060 Uiso 1 1 calc R . .
H53B H 0.6243 0.7736 0.7900 0.060 Uiso 1 1 calc R . .
C54 C 0.6792(3) 0.7084(9) 0.8421(5) 0.058(2) Uani 1 1 d . . .
H54A H 0.7015 0.7560 0.8172 0.069 Uiso 1 1 calc R . .
H54B H 0.6918 0.6310 0.8505 0.069 Uiso 1 1 calc R . .
C55 C 0.6675(4) 0.7644(10) 0.9176(6) 0.070(3) Uani 1 1 d . . .
H55A H 0.6419 0.7244 0.9385 0.084 Uiso 1 1 calc R . .
H55B H 0.6922 0.7535 0.9518 0.084 Uiso 1 1 calc R . .
C56 C 0.6578(4) 0.8886(10) 0.9116(6) 0.082(4) Uani 1 1 d . . .
H56A H 0.6433 0.9149 0.9565 0.123 Uiso 1 1 calc R . .
H56B H 0.6386 0.9019 0.8695 0.123 Uiso 1 1 calc R . .
H56C H 0.6850 0.9315 0.9048 0.123 Uiso 1 1 calc R . .
C57 C 0.0164(7) 0.0946(17) 0.8245(10) 0.171(11) Uani 1 1 d . . .
H57A H 0.0235 0.1625 0.8551 0.206 Uiso 1 1 calc R . .
H57B H -0.0069 0.1174 0.7897 0.206 Uiso 1 1 calc R . .
C58 C 0.0591(10) 0.056(2) 0.7790(11) 0.242(17) Uani 1 1 d . . .
H58A H 0.0860 0.0865 0.8019 0.291 Uiso 1 1 calc R . .
H58B H 0.0612 -0.0288 0.7754 0.291 Uiso 1 1 calc R . .
C59 C 0.0512(6) 0.1114(14) 0.7030(18) 0.242(18) Uani 1 1 d . . .
H59A H 0.0300 0.0668 0.6735 0.291 Uiso 1 1 calc R . .
H59B H 0.0413 0.1924 0.7071 0.291 Uiso 1 1 calc R . .
C60 C 0.0908(5) 0.1039(17) 0.6763(13) 0.169(9) Uani 1 1 d . . .
H60A H 0.0894 0.0920 0.6232 0.253 Uiso 1 1 calc R . .
H60B H 0.1060 0.0388 0.6992 0.253 Uiso 1 1 calc R . .
H60C H 0.1067 0.1753 0.6867 0.253 Uiso 1 1 calc R . .
C61 C -0.0359(4) 0.0484(10) 0.9179(7) 0.082(4) Uani 1 1 d . . .
H61A H -0.0566 0.0896 0.8854 0.098 Uiso 1 1 calc R . .
H61B H -0.0235 0.1055 0.9525 0.098 Uiso 1 1 calc R . .
C62 C -0.0605(4) -0.0403(11) 0.9607(7) 0.089(4) Uani 1 1 d . . .
H62A H -0.0405 -0.0761 0.9967 0.107 Uiso 1 1 calc R . .
H62B H -0.0703 -0.1016 0.9267 0.107 Uiso 1 1 calc R . .
C63 C -0.1008(4) 0.0082(12) 1.0022(8) 0.099(5) Uani 1 1 d . . .
H63A H -0.0904 0.0659 1.0382 0.119 Uiso 1 1 calc R . .
H63B H -0.1193 0.0492 0.9664 0.119 Uiso 1 1 calc R . .
C64 C -0.1284(5) -0.0767(12) 1.0419(8) 0.100(4) Uani 1 1 d . . .
H64A H -0.1526 -0.0365 1.0659 0.150 Uiso 1 1 calc R . .
H64B H -0.1109 -0.1166 1.0789 0.150 Uiso 1 1 calc R . .
H64C H -0.1401 -0.1331 1.0069 0.150 Uiso 1 1 calc R . .
N8 N 0.0000 0.0000 0.8724(7) 0.096(5) Uani 1 2 d S . .
P1 P 0.4980(2) 0.5356(4) 0.8065(3) 0.0532(16) Uani 0.50 1 d P . .
F1 F 0.5000 0.5000 0.8866(12) 0.219(9) Uiso 1 2 d S . .
F2 F 0.5214(5) 0.4534(14) 0.7362(9) 0.111(5) Uiso 0.50 1 d P . .
F3 F 0.4638(5) 0.6141(14) 0.8185(8) 0.214(6) Uiso 1 1 d . . .
F4 F 0.5371(4) 0.5844(10) 0.8054(6) 0.160(4) Uiso 1 1 d . . .
O3 O -0.0455(3) 0.4742(8) 1.2430(5) 0.089(2) Uiso 1 1 d . . .
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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
F F 0.0171 0.0103 '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
C2 Rh1 N3 95.1(3) . . ?
C2 Rh1 N6 176.7(3) . . ?
N3 Rh1 N6 88.1(3) . . ?
C2 Rh1 Rh2 98.2(3) . . ?
N3 Rh1 Rh2 83.3(2) . . ?
N6 Rh1 Rh2 82.78(18) . . ?
C2 Rh1 I3 88.5(2) . . ?
N3 Rh1 I3 173.4(2) . . ?
N6 Rh1 I3 88.22(16) . . ?
Rh2 Rh1 I3 101.68(3) . . ?
C1 Rh2 N4 98.1(3) . . ?
C1 Rh2 N1 173.4(3) . . ?
N4 Rh2 N1 87.3(2) . . ?
C1 Rh2 Rh1 95.4(3) . . ?
N4 Rh2 Rh1 82.38(17) . . ?
N1 Rh2 Rh1 81.36(18) . . ?
C1 Rh2 I2 87.1(3) . . ?
N4 Rh2 I2 174.49(17) . . ?
N1 Rh2 I2 87.37(18) . . ?
Rh1 Rh2 I2 95.44(3) . . ?
C1 Rh2 I1 85.7(3) . . ?
N4 Rh2 I1 94.16(17) . . ?
N1 Rh2 I1 97.87(18) . . ?
Rh1 Rh2 I1 176.49(3) . . ?
I2 Rh2 I1 87.94(3) . . ?
O1 C1 Rh2 178.1(9) . . ?
O2 C2 Rh1 175.5(8) . . ?
N2 N1 C11 111.3(6) . . ?
N2 N1 Rh2 121.9(5) . . ?
C11 N1 Rh2 122.1(5) . . ?
N1 N2 N3 115.7(6) . . ?
N2 N3 C18 113.4(6) . . ?
N2 N3 Rh1 125.2(5) . . ?
C18 N3 Rh1 121.4(5) . . ?
N5 N4 C32 111.0(6) . . ?
N5 N4 Rh2 122.1(5) . . ?
C32 N4 Rh2 126.0(5) . . ?
N6 N5 N4 117.1(6) . . ?
N5 N6 C25 114.9(6) . . ?
N5 N6 Rh1 124.3(5) . . ?
C25 N6 Rh1 120.5(5) . . ?
C12 C11 C16 118.6(8) . . ?
C12 C11 N1 122.5(8) . . ?
C16 C11 N1 118.9(7) . . ?
C13 C12 C11 121.3(9) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C12 C13 C14 121.3(9) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 116.6(10) . . ?
C15 C14 C17 120.4(10) . . ?
C13 C14 C17 122.9(10) . . ?
C14 C15 C16 122.3(9) . . ?
C14 C15 H15A 118.9 . . ?
C16 C15 H15A 118.9 . . ?
C15 C16 C11 119.9(8) . . ?
C15 C16 H16A 120.0 . . ?
C11 C16 H16A 120.0 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.1(8) . . ?
C23 C18 N3 119.4(8) . . ?
C19 C18 N3 120.3(8) . . ?
C20 C19 C18 119.7(11) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C21 C20 C19 120.7(11) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 121.2(10) . . ?
C20 C21 C24 124.6(12) . . ?
C22 C21 C24 114.2(13) . . ?
C23 C22 C21 115.4(11) . . ?
C23 C22 H22A 122.3 . . ?
C21 C22 H22A 122.3 . . ?
C18 C23 C22 122.8(10) . . ?
C18 C23 H23A 118.6 . . ?
C22 C23 H23A 118.6 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N6 121.8(7) . . ?
C26 C25 C30 117.3(8) . . ?
N6 C25 C30 120.9(7) . . ?
C27 C26 C25 120.2(9) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 122.9(9) . . ?
C26 C27 H27A 118.6 . . ?
C28 C27 H27A 118.6 . . ?
C27 C28 C29 116.2(8) . . ?
C27 C28 C31 122.9(9) . . ?
C29 C28 C31 120.9(9) . . ?
C30 C29 C28 122.9(8) . . ?
C30 C29 H29A 118.5 . . ?
C28 C29 H29A 118.5 . . ?
C29 C30 C25 120.4(8) . . ?
C29 C30 H30A 119.8 . . ?
C25 C30 H30A 119.8 . . ?
C28 C31 H31C 109.5 . . ?
C28 C31 H31D 109.5 . . ?
H31C C31 H31D 109.5 . . ?
C28 C31 H31E 109.5 . . ?
H31C C31 H31E 109.5 . . ?
H31D C31 H31E 109.5 . . ?
C37 C32 C33 118.7(7) . . ?
C37 C32 N4 119.7(6) . . ?
C33 C32 N4 121.6(7) . . ?
C34 C33 C32 118.6(7) . . ?
C34 C33 H33C 120.7 . . ?
C32 C33 H33C 120.7 . . ?
C35 C34 C33 123.9(7) . . ?
C35 C34 H34D 118.1 . . ?
C33 C34 H34D 118.1 . . ?
C34 C35 C36 116.9(7) . . ?
C34 C35 C38 122.3(8) . . ?
C36 C35 C38 120.7(8) . . ?
C37 C36 C35 121.2(8) . . ?
C37 C36 H36C 119.4 . . ?
C35 C36 H36C 119.4 . . ?
C36 C37 C32 120.8(7) . . ?
C36 C37 H37C 119.6 . . ?
C32 C37 H37C 119.6 . . ?
C35 C38 H38D 109.5 . . ?
C35 C38 H38E 109.5 . . ?
H38D C38 H38E 109.5 . . ?
C35 C38 H38F 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C53 N7 C45 111.4(7) . . ?
C53 N7 C41 111.3(6) . . ?
C45 N7 C41 108.9(6) . . ?
C53 N7 C49 105.2(6) . . ?
C45 N7 C49 110.8(7) . . ?
C41 N7 C49 109.3(7) . . ?
C42 C41 N7 118.1(7) . . ?
C42 C41 H41A 107.8 . . ?
N7 C41 H41A 107.8 . . ?
C42 C41 H41B 107.8 . . ?
N7 C41 H41B 107.8 . . ?
H41A C41 H41B 107.1 . . ?
C41 C42 C43 110.6(7) . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 C44 112.3(8) . . ?
C42 C43 H4A 109.1 . . ?
C44 C43 H4A 109.1 . . ?
C42 C43 H4B 109.1 . . ?
C44 C43 H4B 109.1 . . ?
H4A C43 H4B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N7 114.8(7) . . ?
C46 C45 H45A 108.6 . . ?
N7 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
N7 C45 H45B 108.6 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 C47 109.9(7) . . ?
C45 C46 H46A 109.7 . . ?
C47 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C47 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C48 C47 C46 112.8(8) . . ?
C48 C47 H47A 109.0 . . ?
C46 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
C46 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N7 115.6(7) . . ?
C50 C49 H49A 108.4 . . ?
N7 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
N7 C49 H49B 108.4 . . ?
H49A C49 H49B 107.4 . . ?
C51 C50 C49 107.4(8) . . ?
C51 C50 H50A 110.2 . . ?
C49 C50 H50A 110.2 . . ?
C51 C50 H50B 110.2 . . ?
C49 C50 H50B 110.2 . . ?
H50A C50 H50B 108.5 . . ?
C50 C51 C52 109.9(9) . . ?
C50 C51 H51A 109.7 . . ?
C52 C51 H51A 109.7 . . ?
C50 C51 H51B 109.7 . . ?
C52 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 C54 115.1(7) . . ?
N7 C53 H53A 108.5 . . ?
C54 C53 H53A 108.5 . . ?
N7 C53 H53B 108.5 . . ?
C54 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
C53 C54 C55 111.7(8) . . ?
C53 C54 H54A 109.3 . . ?
C55 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
C55 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C56 C55 C54 112.7(9) . . ?
C56 C55 H55A 109.0 . . ?
C54 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C54 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N8 C57 C58 111.8(13) . . ?
N8 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
N8 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 C57 102.6(18) . . ?
C59 C58 H58A 111.3 . . ?
C57 C58 H58A 111.3 . . ?
C59 C58 H58B 111.3 . . ?
C57 C58 H58B 111.3 . . ?
H58A C58 H58B 109.2 . . ?
C60 C59 C58 99(2) . . ?
C60 C59 H59A 112.0 . . ?
C58 C59 H59A 112.0 . . ?
C60 C59 H59B 112.0 . . ?
C58 C59 H59B 112.0 . . ?
H59A C59 H59B 109.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N8 C61 C62 113.8(9) . . ?
N8 C61 H61A 108.8 . . ?
C62 C61 H61A 108.8 . . ?
N8 C61 H61B 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C61 C62 C63 113.9(10) . . ?
C61 C62 H62A 108.8 . . ?
C63 C62 H62A 108.8 . . ?
C61 C62 H62B 108.8 . . ?
C63 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
C64 C63 C62 116.8(11) . . ?
C64 C63 H63A 108.1 . . ?
C62 C63 H63A 108.1 . . ?
C64 C63 H63B 108.1 . . ?
C62 C63 H63B 108.1 . . ?
H63A C63 H63B 107.3 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C57 N8 C57 108(2) 2 . ?
C57 N8 C61 110.8(10) 2 . ?
C57 N8 C61 107.4(8) . . ?
C57 N8 C61 107.4(8) 2 2 ?
C57 N8 C61 110.8(10) . 2 ?
C61 N8 C61 112.3(13) . 2 ?
P1 P1 F4 106.9(12) 2_665 . ?
P1 P1 F3 138.5(12) 2_665 . ?
F4 P1 F3 113.6(8) . . ?
P1 P1 F2 98.7(8) 2_665 2_665 ?
F4 P1 F2 109.1(9) . 2_665 ?
F3 P1 F2 76.6(9) . 2_665 ?
P1 P1 F1 74.0(3) 2_665 . ?
F4 P1 F1 95.5(6) . . ?
F3 P1 F1 93.3(7) . . ?
F2 P1 F1 155.5(8) 2_665 . ?
P1 P1 F2 53.2(6) 2_665 . ?
F4 P1 F2 81.4(8) . . ?
F3 P1 F2 140.5(9) . . ?
F2 P1 F2 63.9(12) 2_665 . ?
F1 P1 F2 122.6(7) . . ?
P1 P1 F4 46.1(8) 2_665 2_665 ?
F4 P1 F4 153.0(5) . 2_665 ?
F3 P1 F4 93.2(8) . 2_665 ?
F2 P1 F4 78.7(8) 2_665 2_665 ?
F1 P1 F4 79.7(5) . 2_665 ?
F2 P1 F4 79.1(7) . 2_665 ?
P1 P1 F3 26.3(8) 2_665 2_665 ?
F4 P1 F3 81.4(7) . 2_665 ?
F3 P1 F3 158.9(9) . 2_665 ?
F2 P1 F3 113.7(9) 2_665 2_665 ?
F1 P1 F3 69.8(5) . 2_665 ?
F2 P1 F3 53.0(7) . 2_665 ?
F4 P1 F3 71.9(5) 2_665 2_665 ?
P1 F1 P1 31.9(6) 2_665 . ?
P1 F2 F2 67.6(7) 2_665 2_665 ?
P1 F2 F3 51.4(8) 2_665 2_665 ?
F2 F2 F3 119.0(8) 2_665 2_665 ?
P1 F2 P1 28.1(5) 2_665 . ?
F2 F2 P1 48.5(6) 2_665 . ?
F3 F2 P1 73.9(9) 2_665 . ?
P1 F3 F2 52.0(8) . 2_665 ?
P1 F3 P1 15.2(4) . 2_665 ?
F2 F3 P1 53.1(7) 2_665 2_665 ?
P1 F4 P1 27.0(5) . 2_665 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C2 1.875(9) . ?
Rh1 N3 2.032(7) . ?
Rh1 N6 2.070(6) . ?
Rh1 Rh2 2.5764(9) . ?
Rh1 I3 2.6404(9) . ?
Rh2 C1 1.862(9) . ?
Rh2 N4 2.090(6) . ?
Rh2 N1 2.115(6) . ?
Rh2 I2 2.6631(8) . ?
Rh2 I1 2.7088(9) . ?
C1 O1 1.137(10) . ?
C2 O2 1.116(10) . ?
N1 N2 1.275(9) . ?
N1 C11 1.438(10) . ?
N2 N3 1.305(9) . ?
N3 C18 1.437(10) . ?
N4 N5 1.303(8) . ?
N4 C32 1.441(9) . ?
N5 N6 1.270(8) . ?
N6 C25 1.411(10) . ?
C11 C12 1.373(12) . ?
C11 C16 1.397(11) . ?
C12 C13 1.367(14) . ?
C12 H12A 0.9500 . ?
C13 C14 1.414(15) . ?
C13 H13A 0.9500 . ?
C14 C15 1.379(13) . ?
C14 C17 1.522(16) . ?
C15 C16 1.382(12) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.355(13) . ?
C18 C19 1.396(14) . ?
C19 C20 1.376(13) . ?
C19 H19A 0.9500 . ?
C20 C21 1.355(18) . ?
C20 H20A 0.9500 . ?
C21 C22 1.454(18) . ?
C21 C24 1.566(15) . ?
C22 C23 1.397(13) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.407(11) . ?
C25 C30 1.432(12) . ?
C26 C27 1.379(14) . ?
C26 H26A 0.9500 . ?
C27 C28 1.387(14) . ?
C27 H27A 0.9500 . ?
C28 C29 1.412(12) . ?
C28 C31 1.541(13) . ?
C29 C30 1.347(12) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 H31C 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C32 C37 1.402(11) . ?
C32 C33 1.402(10) . ?
C33 C34 1.385(10) . ?
C33 H33C 0.9500 . ?
C34 C35 1.371(12) . ?
C34 H34D 0.9500 . ?
C35 C36 1.404(12) . ?
C35 C38 1.490(11) . ?
C36 C37 1.379(11) . ?
C36 H36C 0.9500 . ?
C37 H37C 0.9500 . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
N7 C53 1.510(11) . ?
N7 C45 1.515(11) . ?
N7 C41 1.519(10) . ?
N7 C49 1.543(11) . ?
C41 C42 1.502(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.536(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.560(13) . ?
C43 H4A 0.9900 . ?
C43 H4B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.496(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.544(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.523(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.539(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.519(13) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.553(18) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.538(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.563(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.476(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N8 1.490(18) . ?
C57 C58 1.62(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.55(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.31(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N8 1.490(14) . ?
C61 C62 1.495(18) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.555(17) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.489(19) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
N8 C57 1.490(18) 2 ?
N8 C61 1.490(14) 2 ?
P1 P1 0.835(10) 2_665 ?
P1 F4 1.327(14) . ?
P1 F3 1.407(17) . ?
P1 F2 1.420(17) 2_665 ?
P1 F1 1.52(2) . ?
P1 F2 1.752(17) . ?
P1 F4 1.761(14) 2_665 ?
P1 F3 2.107(18) 2_665 ?
F1 P1 1.52(2) 2_665 ?
F2 P1 1.420(17) 2_665 ?
F2 F2 1.70(3) 2_665 ?
F2 F3 1.75(2) 2_665 ?
F3 F2 1.75(2) 2_665 ?
F3 P1 2.107(18) 2_665 ?
F4 P1 1.761(13) 2_665 ?
