# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_compound_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H48 B Rh, 0.25 (C H2 Cl2)'
_chemical_formula_sum            'C40.25 H48.50 B Cl0.50 Rh'
_chemical_formula_weight         663.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9933(5)
_cell_length_b                   10.5938(6)
_cell_length_c                   17.9914(10)
_cell_angle_alpha                79.8632(8)
_cell_angle_beta                 79.6103(7)
_cell_angle_gamma                84.0189(8)
_cell_volume                     1655.02(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8411
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29.55

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             697
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8819
_exptl_absorpt_correction_T_max  0.9349
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19376
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         30.36
_reflns_number_total             9114
_reflns_number_gt                7824
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ENCIFER

_refine_special_details          
'Heavy static disorder of  both cyclooctene molecules'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0698P)²+1.5685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9114
_refine_ls_number_parameters     550
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


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 1.10980(2) 0.286911(18) 0.251564(12) 0.02943(8) Uani 1 1 d . A .
B B 0.7986(3) 0.5082(3) 0.16782(15) 0.0248(5) Uani 1 1 d . . .
C1A C 1.2081(4) 0.0948(4) 0.2825(2) 0.0333(9) Uani 0.678(4) 1 d PD A 1
H1A H 1.2022 0.1226 0.3304 0.040 Uiso 0.678(4) 1 calc PR A 1
C2A C 1.0735(4) 0.0840(4) 0.2562(3) 0.0328(9) Uani 0.678(4) 1 d PD A 1
H2A H 0.9805 0.1020 0.2884 0.039 Uiso 0.678(4) 1 calc PR A 1
C3A C 1.0662(5) 0.0458(4) 0.1806(3) 0.0374(9) Uani 0.678(4) 1 d PD A 1
H3A1 H 1.1482 0.0846 0.1416 0.045 Uiso 0.678(4) 1 calc PR A 1
H3A2 H 0.9683 0.0807 0.1646 0.045 Uiso 0.678(4) 1 calc PR A 1
C4A C 1.0821(6) -0.1028(4) 0.1832(3) 0.0404(10) Uani 0.678(4) 1 d PD A 1
H4A1 H 1.0213 -0.1432 0.2314 0.048 Uiso 0.678(4) 1 calc PR A 1
H4A2 H 1.0391 -0.1230 0.1402 0.048 Uiso 0.678(4) 1 calc PR A 1
C5A C 1.2451(8) -0.1626(5) 0.1786(3) 0.0358(12) Uani 0.678(4) 1 d PD A 1
H5A H 1.2473 -0.2476 0.1626 0.043 Uiso 0.678(4) 1 calc PR A 1
H5B H 1.3085 -0.1083 0.1370 0.043 Uiso 0.678(4) 1 calc PR A 1
C6A C 1.3213(11) -0.1821(10) 0.2482(6) 0.077(4) Uani 0.678(4) 1 d PD A 1
H6A H 1.3863 -0.2635 0.2480 0.093 Uiso 0.678(4) 1 calc PR A 1
H6B H 1.2411 -0.1953 0.2937 0.093 Uiso 0.678(4) 1 calc PR A 1
C7A C 1.4177(5) -0.0803(4) 0.2599(4) 0.0409(11) Uani 0.678(4) 1 d PD A 1
H7A1 H 1.5202 -0.0945 0.2302 0.049 Uiso 0.678(4) 1 calc PR A 1
H7A2 H 1.4281 -0.0949 0.3147 0.049 Uiso 0.678(4) 1 calc PR A 1
C8A C 1.3621(5) 0.0642(4) 0.2376(3) 0.0377(10) Uani 0.678(4) 1 d PD A 1
H8A1 H 1.4357 0.1197 0.2479 0.045 Uiso 0.678(4) 1 calc PR A 1
H8A2 H 1.3572 0.0828 0.1822 0.045 Uiso 0.678(4) 1 calc PR A 1
C1B C 1.2593(13) 0.1094(8) 0.2217(6) 0.059(4) Uani 0.322(4) 1 d PD A 2
H1 H 1.3178 0.1750 0.1908 0.071 Uiso 0.322(4) 1 calc PR A 2
C2B C 1.1141(15) 0.1034(9) 0.2082(5) 0.060(4) Uani 0.322(4) 1 d PD A 2
H2 H 1.0733 0.1683 0.1722 0.072 Uiso 0.322(4) 1 calc PR A 2
C3B C 1.0199(15) -0.0044(12) 0.2496(8) 0.063(3) Uiso 0.322(4) 1 d PD A 2
H3B1 H 0.9117 0.0275 0.2537 0.076 Uiso 0.322(4) 1 calc PR A 2
H3B2 H 1.0430 -0.0275 0.3023 0.076 Uiso 0.322(4) 1 calc PR A 2
C4B C 1.041(3) -0.126(2) 0.2133(18) 0.145(12) Uiso 0.322(4) 1 d PD A 2
H4B1 H 0.9878 -0.1126 0.1688 0.173 Uiso 0.322(4) 1 calc PR A 2
H4B2 H 0.9981 -0.1982 0.2509 0.173 Uiso 0.322(4) 1 calc PR A 2
C5B C 1.211(3) -0.159(3) 0.1874(12) 0.106(11) Uiso 0.322(4) 1 d PD A 2
H5B1 H 1.2251 -0.2373 0.1635 0.128 Uiso 0.322(4) 1 calc PR A 2
H5B2 H 1.2535 -0.0874 0.1485 0.128 Uiso 0.322(4) 1 calc PR A 2
C6B C 1.297(2) -0.1800(16) 0.2554(9) 0.033(3) Uiso 0.322(4) 1 d PD A 2
H6B1 H 1.2255 -0.1670 0.3027 0.039 Uiso 0.322(4) 1 calc PR A 2
H6B2 H 1.3435 -0.2693 0.2627 0.039 Uiso 0.322(4) 1 calc PR A 2
C7B C 1.418(2) -0.086(2) 0.2403(18) 0.135(14) Uiso 0.322(4) 1 d PD A 2
H7B1 H 1.4489 -0.0558 0.1849 0.161 Uiso 0.322(4) 1 calc PR A 2
H7B2 H 1.5089 -0.1236 0.2630 0.161 Uiso 0.322(4) 1 calc PR A 2
C8B C 1.3315(16) 0.0196(13) 0.2819(8) 0.063(3) Uiso 0.322(4) 1 d PD A 2
H8B1 H 1.2534 -0.0164 0.3242 0.075 Uiso 0.322(4) 1 calc PR A 2
H8B2 H 1.4011 0.0649 0.3030 0.075 Uiso 0.322(4) 1 calc PR A 2
C9A C 1.0654(6) 0.3078(5) 0.3742(2) 0.0458(12) Uani 0.678(4) 1 d PD A 3
H9A H 1.1203 0.3772 0.3453 0.055 Uiso 0.678(4) 1 calc PR A 3
C10A C 0.9253(7) 0.2905(5) 0.3561(3) 0.0469(12) Uani 0.678(4) 1 d PD A 3
H10A H 0.8870 0.3530 0.3181 0.056 Uiso 0.678(4) 1 calc PR A 3
C11A C 0.8315(6) 0.1810(6) 0.3920(3) 0.0551(14) Uani 0.678(4) 1 d PD A 3
H11A H 0.8984 0.1015 0.4012 0.066 Uiso 0.678(4) 1 calc PR A 3
H11B H 0.7638 0.1676 0.3568 0.066 Uiso 0.678(4) 1 calc PR A 3
C12A C 0.7376(8) 0.2073(7) 0.4668(3) 0.070(2) Uani 0.678(4) 1 d PD A 3
H12A H 0.6843 0.2935 0.4566 0.083 Uiso 0.678(4) 1 calc PR A 3
H12B H 0.6587 0.1448 0.4808 0.083 Uiso 0.678(4) 1 calc PR A 3
C13A C 0.8078(8) 0.2040(7) 0.5359(3) 0.080(2) Uani 0.678(4) 1 d PD A 3
H13A H 0.8678 0.1206 0.5453 0.096 Uiso 0.678(4) 1 calc PR A 3
H13B H 0.7259 0.2077 0.5805 0.096 Uiso 0.678(4) 1 calc PR A 3
C14A C 0.9092(9) 0.3103(6) 0.5315(3) 0.080(3) Uani 0.678(4) 1 d PD A 3
H14A H 0.8876 0.3424 0.5811 0.096 Uiso 0.678(4) 1 calc PR A 3
H14B H 0.8818 0.3821 0.4919 0.096 Uiso 0.678(4) 1 calc PR A 3
C15A C 1.0821(11) 0.2749(10) 0.5130(4) 0.100(4) Uani 0.678(4) 1 d PD A 3
H15A H 1.1364 0.3524 0.5110 0.120 Uiso 0.678(4) 1 calc PR A 3
H15B H 1.1121 0.2096 0.5553 0.120 Uiso 0.678(4) 1 calc PR A 3
C16A C 1.1337(8) 0.2221(5) 0.4370(3) 0.0593(15) Uani 0.678(4) 1 d PD A 3
H16A H 1.2457 0.2182 0.4240 0.071 Uiso 0.678(4) 1 calc PR A 3
H16B H 1.1013 0.1339 0.4426 0.071 Uiso 0.678(4) 1 calc PR A 3
C9B C 1.1407(10) 0.2355(11) 0.3648(5) 0.048(3) Uani 0.322(4) 1 d PD A 4
H9B H 1.2272 0.1805 0.3498 0.057 Uiso 0.322(4) 1 calc PR A 4
C10B C 0.9952(11) 0.2233(16) 0.3572(5) 0.057(4) Uani 0.322(4) 1 d PD A 4
H10B H 0.9745 0.1631 0.3277 0.068 Uiso 0.322(4) 1 calc PR A 4
C11B C 0.868(3) 0.304(3) 0.3951(13) 0.185(15) Uiso 0.322(4) 1 d PD A 4
H11C H 0.7792 0.2995 0.3706 0.222 Uiso 0.322(4) 1 calc PR A 4
H11D H 0.8965 0.3943 0.3812 0.222 Uiso 0.322(4) 1 calc PR A 4
C12B C 0.813(2) 0.282(3) 0.4819(13) 0.136(9) Uiso 0.322(4) 1 d PD A 4
H12C H 0.7954 0.3651 0.5008 0.164 Uiso 0.322(4) 1 calc PR A 4
H12D H 0.7154 0.2407 0.4932 0.164 Uiso 0.322(4) 1 calc PR A 4
C13B C 0.929(4) 0.196(2) 0.5225(18) 0.26(2) Uiso 0.322(4) 1 d PD A 4
H13C H 0.9800 0.1323 0.4900 0.316 Uiso 0.322(4) 1 calc PR A 4
H13D H 0.8779 0.1480 0.5711 0.316 Uiso 0.322(4) 1 calc PR A 4
C14B C 1.047(3) 0.276(3) 0.5391(11) 0.123(10) Uiso 0.322(4) 1 d PD A 4
H14C H 1.0770 0.2385 0.5891 0.148 Uiso 0.322(4) 1 calc PR A 4
H14D H 1.0025 0.3645 0.5419 0.148 Uiso 0.322(4) 1 calc PR A 4
C15B C 1.185(2) 0.277(5) 0.4762(17) 0.37(4) Uiso 0.322(4) 1 d PD A 4
H15C H 1.2218 0.1884 0.4683 0.449 Uiso 0.322(4) 1 calc PR A 4
H15D H 1.2679 0.3176 0.4906 0.449 Uiso 0.322(4) 1 calc PR A 4
C16B C 1.138(3) 0.3551(16) 0.4021(10) 0.103(6) Uiso 0.322(4) 1 d PD A 4
H16C H 1.0356 0.4003 0.4108 0.124 Uiso 0.322(4) 1 calc PR A 4
H16D H 1.2129 0.4159 0.3740 0.124 Uiso 0.322(4) 1 calc PR A 4
C17 C 0.9758(3) 0.4578(2) 0.17695(14) 0.0268(5) Uani 1 1 d . A .
C18 C 1.0628(3) 0.3763(3) 0.12892(15) 0.0357(6) Uani 1 1 d . . .
H18 H 1.0141 0.3413 0.0953 0.043 Uiso 1 1 calc R A .
C19 C 1.2200(3) 0.3442(4) 0.12854(18) 0.0512(9) Uani 1 1 d . A .
H19 H 1.2721 0.2831 0.0983 0.061 Uiso 1 1 calc R . .
C20 C 1.3003(3) 0.4025(4) 0.17281(19) 0.0465(8) Uani 1 1 d . A .
H20 H 1.4074 0.3889 0.1684 0.056 Uiso 1 1 calc R . .
C21 C 1.2185(3) 0.4792(3) 0.2224(2) 0.0408(7) Uani 1 1 d . A .
H21 H 1.2691 0.5178 0.2536 0.049 Uiso 1 1 calc R . .
C22 C 1.0581(3) 0.5012(3) 0.22718(18) 0.0342(6) Uani 1 1 d . A .
H22 H 1.0034 0.5469 0.2657 0.041 Uiso 1 1 calc R . .
C23 C 0.8064(3) 0.6482(2) 0.11074(14) 0.0253(4) Uani 1 1 d . B .
C24 C 0.9377(3) 0.6951(3) 0.06466(15) 0.0302(5) Uani 1 1 d . . .
H24 H 1.0304 0.6432 0.0649 0.036 Uiso 1 1 calc R B .
C25 C 0.9376(4) 0.8158(3) 0.01814(18) 0.0396(6) Uani 1 1 d . B .
H25 H 1.0293 0.8446 -0.0122 0.048 Uiso 1 1 calc R . .
C26 C 0.8048(4) 0.8931(3) 0.01616(18) 0.0416(7) Uani 1 1 d . . .
H26 H 0.8046 0.9755 -0.0149 0.050 Uiso 1 1 calc R B .
C27 C 0.6718(4) 0.8494(3) 0.05990(18) 0.0382(6) Uani 1 1 d . B .
H27 H 0.5795 0.9015 0.0585 0.046 Uiso 1 1 calc R . .
C28 C 0.6728(3) 0.7292(3) 0.10598(16) 0.0315(5) Uani 1 1 d . . .
H28 H 0.5800 0.7008 0.1353 0.038 Uiso 1 1 calc R B .
C29A C 0.694(4) 0.518(3) 0.2469(19) 0.028(4) Uani 0.50 1 d P B 5
C30A C 0.7035(15) 0.6217(13) 0.2885(8) 0.033(2) Uani 0.50 1 d P B 5
H30A H 0.7750 0.6830 0.2656 0.040 Uiso 0.50 1 calc PR B 5
C31A C 0.6177(14) 0.6396(13) 0.3591(9) 0.045(3) Uani 0.50 1 d P B 5
H31A H 0.6325 0.7098 0.3827 0.054 Uiso 0.50 1 calc PR B 5
C32A C 0.5123(15) 0.5550(14) 0.3939(8) 0.046(3) Uani 0.50 1 d P B 5
H32A H 0.4533 0.5651 0.4422 0.055 Uiso 0.50 1 calc PR B 5
C33A C 0.4927(12) 0.4555(11) 0.3585(6) 0.040(2) Uani 0.50 1 d P B 5
H33A H 0.4194 0.3964 0.3826 0.048 Uiso 0.50 1 calc PR B 5
C34A C 0.5787(15) 0.4389(12) 0.2872(7) 0.0274(18) Uani 0.50 1 d P B 5
H34A H 0.5583 0.3696 0.2644 0.033 Uiso 0.50 1 calc PR B 5
C29B C 0.700(3) 0.544(2) 0.2533(17) 0.024(3) Uani 0.50 1 d P B 6
C30B C 0.7347(14) 0.6523(12) 0.2774(7) 0.031(2) Uani 0.50 1 d P B 6
H30B H 0.8042 0.7088 0.2458 0.037 Uiso 0.50 1 calc PR B 6
C31B C 0.6641(14) 0.6767(14) 0.3499(8) 0.052(3) Uani 0.50 1 d P B 6
H31B H 0.6897 0.7492 0.3682 0.062 Uiso 0.50 1 calc PR B 6
C32B C 0.5588(16) 0.5993(18) 0.3955(9) 0.064(4) Uani 0.50 1 d P B 6
H32B H 0.5120 0.6173 0.4446 0.077 Uiso 0.50 1 calc PR B 6
C33B C 0.5241(15) 0.4978(14) 0.3689(7) 0.054(3) Uani 0.50 1 d P B 6
H33B H 0.4487 0.4451 0.3988 0.064 Uiso 0.50 1 calc PR B 6
C34B C 0.5953(15) 0.4682(14) 0.2991(8) 0.037(2) Uani 0.50 1 d P B 6
H34B H 0.5706 0.3938 0.2825 0.044 Uiso 0.50 1 calc PR B 6
C35 C 0.7307(3) 0.4037(2) 0.12833(14) 0.0256(5) Uani 1 1 d . B .
C36 C 0.6792(3) 0.4342(2) 0.05797(15) 0.0279(5) Uani 1 1 d . . .
H36 H 0.6800 0.5206 0.0324 0.034 Uiso 1 1 calc R B .
C37 C 0.6268(3) 0.3431(3) 0.02370(19) 0.0380(6) Uani 1 1 d . B .
H37 H 0.5917 0.3685 -0.0238 0.046 Uiso 1 1 calc R . .
C38 C 0.6256(3) 0.2163(3) 0.0585(2) 0.0475(8) Uani 1 1 d . . .
H38 H 0.5895 0.1541 0.0354 0.057 Uiso 1 1 calc R B .
C39 C 0.6774(4) 0.1812(3) 0.1271(2) 0.0493(8) Uani 1 1 d . B .
H39 H 0.6784 0.0938 0.1511 0.059 Uiso 1 1 calc R . .
C40 C 0.7285(3) 0.2728(3) 0.16178(19) 0.0391(6) Uani 1 1 d . . .
H40 H 0.7628 0.2461 0.2094 0.047 Uiso 1 1 calc R B .
Cl1 Cl 0.5084(13) -0.0424(13) 0.4618(6) 0.171(5) Uani 0.25 1 d P . .
Cl2 Cl 0.6602(14) -0.0267(10) 0.4081(9) 0.186(5) Uani 0.25 1 d P . .
C50 C 0.565(3) 0.110(4) 0.3918(18) 0.150(16) Uani 0.25 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C10B 2.029(9) . ?
Rh C9B 2.075(9) . ?
Rh C1A 2.153(4) . ?
Rh C2A 2.192(4) . ?
Rh C2B 2.213(10) . ?
Rh C9A 2.216(4) . ?
Rh C22 2.250(3) . ?
Rh C19 2.261(3) . ?
Rh C10A 2.275(5) . ?
Rh C1B 2.280(9) . ?
Rh C21 2.288(3) . ?
Rh C20 2.322(3) . ?
B C29A 1.57(3) . ?
B C35 1.636(4) . ?
B C23 1.649(4) . ?
B C17 1.654(3) . ?
B C29B 1.71(3) . ?
C1A C2A 1.398(5) . ?
C1A C8A 1.506(5) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.501(6) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.560(5) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.528(7) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.506(8) . ?
C5A H5A 0.9900 . ?
C5A H5B 0.9900 . ?
C6A C7A 1.516(8) . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.566(5) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C1B C2B 1.380(11) . ?
C1B C8B 1.503(10) . ?
C1B H1 0.9500 . ?
C2B C3B 1.501(10) . ?
C2B H2 0.9500 . ?
C3B C4B 1.523(10) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C5B 1.536(10) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B C6B 1.533(10) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B C7B 1.508(10) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.528(10) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9A C10A 1.394(7) . ?
C9A C16A 1.501(6) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.490(7) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.508(6) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.487(7) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.504(8) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.552(8) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.544(7) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C9B C10B 1.362(10) . ?
C9B C16B 1.531(11) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.493(11) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.535(10) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.518(11) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.519(11) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.524(11) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.544(11) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17 C18 1.408(4) . ?
C17 C22 1.426(4) . ?
C18 C19 1.418(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.417(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.427(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.398(3) . ?
C23 C28 1.409(3) . ?
C24 C25 1.399(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29A C34A 1.41(4) . ?
C29A C30A 1.45(2) . ?
C30A C31A 1.39(2) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.363(16) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.364(14) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.403(16) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C29B C34B 1.36(3) . ?
C29B C30B 1.38(2) . ?
C30B C31B 1.398(19) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.374(18) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.336(19) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.376(18) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C35 C36 1.399(3) . ?
C35 C40 1.412(4) . ?
C36 C37 1.393(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.374(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
Cl1 Cl2 1.529(16) . ?
Cl1 Cl1 1.748(16) 2_656 ?
Cl1 C50 1.92(4) . ?
Cl2 C50 1.61(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
C10B Rh C9B 38.7(3) . . ?
C10B Rh C1A 75.1(5) . . ?
C9B Rh C1A 64.2(3) . . ?
C10B Rh C2A 72.4(5) . . ?
C9B Rh C2A 86.1(4) . . ?
C1A Rh C2A 37.53(14) . . ?
C10B Rh C2B 95.2(5) . . ?
C9B Rh C2B 105.5(4) . . ?
C1A Rh C2B 45.5(3) . . ?
C2A Rh C2B 22.8(2) . . ?
C10B Rh C9A 34.1(4) . . ?
C9B Rh C9A 26.3(3) . . ?
C1A Rh C9A 89.14(17) . . ?
C2A Rh C9A 102.42(18) . . ?
C2B Rh C9A 124.8(3) . . ?
C10B Rh C22 107.3(5) . . ?
C9B Rh C22 108.8(3) . . ?
C1A Rh C22 166.13(13) . . ?
C2A Rh C22 156.33(13) . . ?
C2B Rh C22 145.1(3) . . ?
C9A Rh C22 86.26(15) . . ?
C10B Rh C19 173.3(4) . . ?
C9B Rh C19 146.7(3) . . ?
C1A Rh C19 103.61(15) . . ?
C2A Rh C19 102.42(16) . . ?
C2B Rh C19 79.6(3) . . ?
C9A Rh C19 152.48(18) . . ?
C22 Rh C19 75.55(13) . . ?
C10B Rh C10A 23.2(4) . . ?
C9B Rh C10A 54.2(3) . . ?
C1A Rh C10A 97.97(17) . . ?
C2A Rh C10A 88.37(17) . . ?
C2B Rh C10A 109.4(3) . . ?
C9A Rh C10A 36.15(18) . . ?
C22 Rh C10A 85.97(15) . . ?
C19 Rh C10A 156.03(15) . . ?
C10B Rh C1B 103.0(5) . . ?
C9B Rh C1B 89.8(4) . . ?
C1A Rh C1B 28.5(3) . . ?
C2A Rh C1B 44.8(3) . . ?
C2B Rh C1B 35.7(3) . . ?
C9A Rh C1B 115.9(3) . . ?
C22 Rh C1B 148.6(2) . . ?
C19 Rh C1B 75.2(2) . . ?
C10A Rh C1B 125.2(2) . . ?
C10B Rh C21 122.4(5) . . ?
C9B Rh C21 99.6(3) . . ?
C1A Rh C21 130.37(13) . . ?
C2A Rh C21 161.47(14) . . ?
C2B Rh C21 141.2(3) . . ?
C9A Rh C21 89.58(16) . . ?
C22 Rh C21 36.63(10) . . ?
C19 Rh C21 63.52(15) . . ?
C10A Rh C21 109.31(16) . . ?
C1B Rh C21 117.2(3) . . ?
C10B Rh C20 150.7(4) . . ?
C9B Rh C20 114.6(3) . . ?
C1A Rh C20 106.76(14) . . ?
C2A Rh C20 127.11(15) . . ?
C2B Rh C20 106.8(3) . . ?
C9A Rh C20 117.13(17) . . ?
C22 Rh C20 64.23(12) . . ?
C19 Rh C20 35.99(13) . . ?
C10A Rh C20 143.83(17) . . ?
C1B Rh C20 85.2(3) . . ?
C21 Rh C20 34.71(13) . . ?
C29A B C35 107.6(9) . . ?
C29A B C23 111.9(11) . . ?
C35 B C23 110.36(19) . . ?
C29A B C17 112.7(12) . . ?
C35 B C17 108.0(2) . . ?
C23 B C17 106.19(19) . . ?
C35 B C29B 117.5(8) . . ?
C23 B C29B 104.4(9) . . ?
C17 B C29B 109.8(10) . . ?
C2A C1A C8A 122.6(4) . . ?
C2A C1A Rh 72.8(2) . . ?
C8A C1A Rh 115.2(3) . . ?
C2A C1A H1A 118.7 . . ?
C8A C1A H1A 118.7 . . ?
Rh C1A H1A 82.3 . . ?
C1A C2A C3A 124.3(4) . . ?
C1A C2A Rh 69.7(2) . . ?
C3A C2A Rh 115.0(3) . . ?
C1A C2A H2A 117.8 . . ?
C3A C2A H2A 117.8 . . ?
Rh C2A H2A 85.3 . . ?
C2A C3A C4A 112.7(4) . . ?
C2A C3A H3A1 109.0 . . ?
C4A C3A H3A1 109.0 . . ?
C2A C3A H3A2 109.0 . . ?
C4A C3A H3A2 109.0 . . ?
H3A1 C3A H3A2 107.8 . . ?
C5A C4A C3A 114.3(4) . . ?
C5A C4A H4A1 108.7 . . ?
C3A C4A H4A1 108.7 . . ?
C5A C4A H4A2 108.7 . . ?
C3A C4A H4A2 108.7 . . ?
H4A1 C4A H4A2 107.6 . . ?
C6A C5A C4A 119.7(6) . . ?
C6A C5A H5A 107.4 . . ?
C4A C5A H5A 107.4 . . ?
C6A C5A H5B 107.4 . . ?
C4A C5A H5B 107.4 . . ?
H5A C5A H5B 106.9 . . ?
C5A C6A C7A 120.1(8) . . ?
C5A C6A H6A 107.3 . . ?
C7A C6A H6A 107.3 . . ?
C5A C6A H6B 107.3 . . ?
C7A C6A H6B 107.3 . . ?
H6A C6A H6B 106.9 . . ?
C6A C7A C8A 118.0(5) . . ?
C6A C7A H7A1 107.8 . . ?
C8A C7A H7A1 107.8 . . ?
C6A C7A H7A2 107.8 . . ?
C8A C7A H7A2 107.8 . . ?
H7A1 C7A H7A2 107.1 . . ?
C1A C8A C7A 111.1(4) . . ?
C1A C8A H8A1 109.4 . . ?
C7A C8A H8A1 109.4 . . ?
C1A C8A H8A2 109.4 . . ?
C7A C8A H8A2 109.4 . . ?
H8A1 C8A H8A2 108.0 . . ?
C2B C1B C8B 124.6(9) . . ?
C2B C1B Rh 69.5(6) . . ?
C8B C1B Rh 120.7(8) . . ?
C2B C1B H1 117.7 . . ?
C8B C1B H1 117.7 . . ?
Rh C1B H1 80.1 . . ?
C1B C2B C3B 120.8(9) . . ?
C1B C2B Rh 74.8(5) . . ?
C3B C2B Rh 122.8(8) . . ?
C1B C2B H2 119.6 . . ?
C3B C2B H2 119.6 . . ?
Rh C2B H2 73.6 . . ?
C2B C3B C4B 115.9(15) . . ?
C2B C3B H3B1 108.3 . . ?
C4B C3B H3B1 108.3 . . ?
C2B C3B H3B2 108.3 . . ?
C4B C3B H3B2 108.3 . . ?
H3B1 C3B H3B2 107.4 . . ?
C3B C4B C5B 110(2) . . ?
C3B C4B H4B1 109.8 . . ?
C5B C4B H4B1 109.8 . . ?
C3B C4B H4B2 109.8 . . ?
C5B C4B H4B2 109.8 . . ?
H4B1 C4B H4B2 108.2 . . ?
C6B C5B C4B 111(2) . . ?
C6B C5B H5B1 109.5 . . ?
C4B C5B H5B1 109.5 . . ?
C6B C5B H5B2 109.5 . . ?
C4B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 108.1 . . ?
C7B C6B C5B 109(2) . . ?
C7B C6B H6B1 109.8 . . ?
C5B C6B H6B1 109.8 . . ?
C7B C6B H6B2 109.8 . . ?
C5B C6B H6B2 109.8 . . ?
H6B1 C6B H6B2 108.3 . . ?
C6B C7B C8B 99.1(13) . . ?
C6B C7B H7B1 111.9 . . ?
C8B C7B H7B1 111.9 . . ?
C6B C7B H7B2 111.9 . . ?
C8B C7B H7B2 111.9 . . ?
H7B1 C7B H7B2 109.6 . . ?
C1B C8B C7B 104.9(16) . . ?
C1B C8B H8B1 110.8 . . ?
C7B C8B H8B1 110.8 . . ?
C1B C8B H8B2 110.8 . . ?
C7B C8B H8B2 110.8 . . ?
H8B1 C8B H8B2 108.8 . . ?
C10A C9A C16A 123.2(5) . . ?
C10A C9A Rh 74.2(3) . . ?
C16A C9A Rh 126.0(4) . . ?
C10A C9A H9A 118.4 . . ?
C16A C9A H9A 118.4 . . ?
Rh C9A H9A 70.6 . . ?
C9A C10A C11A 124.7(5) . . ?
C9A C10A Rh 69.6(3) . . ?
C11A C10A Rh 124.3(3) . . ?
C9A C10A H10A 117.6 . . ?
C11A C10A H10A 117.6 . . ?
Rh C10A H10A 76.6 . . ?
C10A C11A C12A 110.6(5) . . ?
C10A C11A H11A 109.5 . . ?
C12A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C12A C11A H11B 109.5 . . ?
H11A C11A H11B 108.1 . . ?
C13A C12A C11A 121.4(6) . . ?
C13A C12A H12A 107.0 . . ?
C11A C12A H12A 107.0 . . ?
C13A C12A H12B 107.0 . . ?
C11A C12A H12B 107.0 . . ?
H12A C12A H12B 106.7 . . ?
C12A C13A C14A 115.2(6) . . ?
C12A C13A H13A 108.5 . . ?
C14A C13A H13A 108.5 . . ?
C12A C13A H13B 108.5 . . ?
C14A C13A H13B 108.5 . . ?
H13A C13A H13B 107.5 . . ?
C13A C14A C15A 116.2(6) . . ?
C13A C14A H14A 108.2 . . ?
C15A C14A H14A 108.2 . . ?
C13A C14A H14B 108.2 . . ?
C15A C14A H14B 108.2 . . ?
H14A C14A H14B 107.4 . . ?
C16A C15A C14A 114.4(5) . . ?
C16A C15A H15A 108.7 . . ?
C14A C15A H15A 108.7 . . ?
C16A C15A H15B 108.7 . . ?
C14A C15A H15B 108.7 . . ?
H15A C15A H15B 107.6 . . ?
C9A C16A C15A 109.7(5) . . ?
C9A C16A H16A 109.7 . . ?
C15A C16A H16A 109.7 . . ?
C9A C16A H16B 109.7 . . ?
C15A C16A H16B 109.7 . . ?
H16A C16A H16B 108.2 . . ?
C10B C9B C16B 106.6(13) . . ?
C10B C9B Rh 68.8(5) . . ?
C16B C9B Rh 110.7(9) . . ?
C10B C9B H9B 126.7 . . ?
C16B C9B H9B 126.7 . . ?
Rh C9B H9B 90.4 . . ?
C9B C10B C11B 120(2) . . ?
C9B C10B Rh 72.5(5) . . ?
C11B C10B Rh 121.3(13) . . ?
C9B C10B H10B 119.9 . . ?
C11B C10B H10B 119.9 . . ?
Rh C10B H10B 77.4 . . ?
C10B C11B C12B 122.6(16) . . ?
C10B C11B H11C 106.7 . . ?
C12B C11B H11C 106.7 . . ?
C10B C11B H11D 106.7 . . ?
C12B C11B H11D 106.7 . . ?
H11C C11B H11D 106.6 . . ?
C13B C12B C11B 110.3(10) . . ?
C13B C12B H12C 109.6 . . ?
C11B C12B H12C 109.6 . . ?
C13B C12B H12D 109.6 . . ?
C11B C12B H12D 109.6 . . ?
H12C C12B H12D 108.1 . . ?
C12B C13B C14B 110.4(10) . . ?
C12B C13B H13C 109.6 . . ?
C14B C13B H13C 109.6 . . ?
C12B C13B H13D 109.6 . . ?
C14B C13B H13D 109.6 . . ?
H13C C13B H13D 108.1 . . ?
C13B C14B C15B 109.9(10) . . ?
C13B C14B H14C 109.7 . . ?
C15B C14B H14C 109.7 . . ?
C13B C14B H14D 109.7 . . ?
C15B C14B H14D 109.7 . . ?
H14C C14B H14D 108.2 . . ?
C14B C15B C16B 107.8(10) . . ?
C14B C15B H15C 110.2 . . ?
C16B C15B H15C 110.2 . . ?
C14B C15B H15D 110.2 . . ?
C16B C15B H15D 110.2 . . ?
H15C C15B H15D 108.5 . . ?
C9B C16B C15B 93(2) . . ?
C9B C16B H16C 113.0 . . ?
C15B C16B H16C 113.0 . . ?
C9B C16B H16D 113.0 . . ?
C15B C16B H16D 113.0 . . ?
H16C C16B H16D 110.4 . . ?
C18 C17 C22 114.2(2) . . ?
C18 C17 B 121.3(2) . . ?
C22 C17 B 124.3(2) . . ?
C18 C17 Rh 69.93(14) . . ?
C22 C17 Rh 66.17(14) . . ?
B C17 Rh 138.44(16) . . ?
C17 C18 C19 122.8(3) . . ?
C17 C18 Rh 75.59(15) . . ?
C19 C18 Rh 69.13(16) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
Rh C18 H18 129.2 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 Rh 74.35(18) . . ?
C18 C19 Rh 74.98(17) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
Rh C19 H19 122.3 . . ?
C21 C20 C19 118.1(3) . . ?
C21 C20 Rh 71.29(17) . . ?
C19 C20 Rh 69.66(18) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
Rh C20 H20 130.5 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 Rh 74.00(19) . . ?
C22 C21 Rh 70.26(15) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
Rh C21 H21 128.1 . . ?
C17 C22 C21 123.2(3) . . ?
C17 C22 Rh 78.40(15) . . ?
C21 C22 Rh 73.11(15) . . ?
C17 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
Rh C22 H22 121.1 . . ?
C24 C23 C28 115.6(2) . . ?
C24 C23 B 125.0(2) . . ?
C28 C23 B 119.4(2) . . ?
C23 C24 C25 122.4(3) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.2(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 122.4(3) . . ?
C27 C28 H28 118.8 . . ?
C23 C28 H28 118.8 . . ?
C34A C29A C30A 110(2) . . ?
C34A C29A B 129.1(15) . . ?
C30A C29A B 121(2) . . ?
C31A C30A C29A 126.1(16) . . ?
C31A C30A H30A 117.0 . . ?
C29A C30A H30A 117.0 . . ?
C32A C31A C30A 119.1(12) . . ?
C32A C31A H31A 120.4 . . ?
C30A C31A H31A 120.4 . . ?
C31A C32A C33A 119.2(12) . . ?
C31A C32A H32A 120.4 . . ?
C33A C32A H32A 120.4 . . ?
C32A C33A C34A 121.2(10) . . ?
C32A C33A H33A 119.4 . . ?
C34A C33A H33A 119.4 . . ?
C33A C34A C29A 124.5(13) . . ?
C33A C34A H34A 117.7 . . ?
C29A C34A H34A 117.7 . . ?
C34B C29B C30B 119.1(19) . . ?
C34B C29B B 123.4(14) . . ?
C30B C29B B 117.4(19) . . ?
C29B C30B C31B 118.0(15) . . ?
C29B C30B H30B 121.0 . . ?
C31B C30B H30B 121.0 . . ?
C32B C31B C30B 122.1(12) . . ?
C32B C31B H31B 119.0 . . ?
C30B C31B H31B 119.0 . . ?
C33B C32B C31B 118.2(12) . . ?
C33B C32B H32B 120.9 . . ?
C31B C32B H32B 120.9 . . ?
C32B C33B C34B 121.3(12) . . ?
C32B C33B H33B 119.4 . . ?
C34B C33B H33B 119.4 . . ?
C29B C34B C33B 121.2(13) . . ?
C29B C34B H34B 119.4 . . ?
C33B C34B H34B 119.4 . . ?
C36 C35 C40 115.0(2) . . ?
C36 C35 B 123.5(2) . . ?
C40 C35 B 121.4(2) . . ?
C37 C36 C35 122.8(3) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C37 119.0(3) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 120.6(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C35 122.1(3) . . ?
C39 C40 H40 118.9 . . ?
C35 C40 H40 118.9 . . ?
Cl2 Cl1 Cl1 112.1(10) . 2_656 ?
Cl2 Cl1 C50 54.3(9) . . ?
Cl1 Cl1 C50 89.8(14) 2_656 . ?
Cl1 Cl2 C50 75.2(14) . . ?
Cl2 C50 Cl1 50.5(14) . . ?

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
C10B Rh C1A C2A 80.5(4) . . . . ?
C9B Rh C1A C2A 120.3(4) . . . . ?
C2B Rh C1A C2A -32.7(5) . . . . ?
C9A Rh C1A C2A 111.9(3) . . . . ?
C22 Rh C1A C2A -177.6(5) . . . . ?
C19 Rh C1A C2A -92.8(3) . . . . ?
C10A Rh C1A C2A 76.7(3) . . . . ?
C1B Rh C1A C2A -87.5(7) . . . . ?
C21 Rh C1A C2A -159.4(2) . . . . ?
C20 Rh C1A C2A -130.0(2) . . . . ?
C10B Rh C1A C8A -161.0(5) . . . . ?
C9B Rh C1A C8A -121.2(4) . . . . ?
C2A Rh C1A C8A 118.5(4) . . . . ?
C2B Rh C1A C8A 85.8(5) . . . . ?
C9A Rh C1A C8A -129.6(3) . . . . ?
C22 Rh C1A C8A -59.1(7) . . . . ?
C19 Rh C1A C8A 25.7(3) . . . . ?
C10A Rh C1A C8A -164.8(3) . . . . ?
C1B Rh C1A C8A 30.9(7) . . . . ?
C21 Rh C1A C8A -40.9(4) . . . . ?
C20 Rh C1A C8A -11.5(3) . . . . ?
C8A C1A C2A C3A -2.2(6) . . . . ?
Rh C1A C2A C3A 107.1(4) . . . . ?
C8A C1A C2A Rh -109.3(4) . . . . ?
C10B Rh C2A C1A -88.2(4) . . . . ?
C9B Rh C2A C1A -51.1(3) . . . . ?
C2B Rh C2A C1A 97.3(9) . . . . ?
C9A Rh C2A C1A -71.8(3) . . . . ?
C22 Rh C2A C1A 178.5(3) . . . . ?
C19 Rh C2A C1A 96.2(2) . . . . ?
C10A Rh C2A C1A -105.4(3) . . . . ?
C1B Rh C2A C1A 42.5(4) . . . . ?
C21 Rh C2A C1A 57.5(5) . . . . ?
C20 Rh C2A C1A 67.0(3) . . . . ?
C10B Rh C2A C3A 152.4(4) . . . . ?
C9B Rh C2A C3A -170.6(4) . . . . ?
C1A Rh C2A C3A -119.4(4) . . . . ?
C2B Rh C2A C3A -22.1(9) . . . . ?
C9A Rh C2A C3A 168.8(3) . . . . ?
C22 Rh C2A C3A 59.1(5) . . . . ?
C19 Rh C2A C3A -23.2(3) . . . . ?
C10A Rh C2A C3A 135.2(3) . . . . ?
C1B Rh C2A C3A -76.9(5) . . . . ?
C21 Rh C2A C3A -61.9(6) . . . . ?
C20 Rh C2A C3A -52.4(3) . . . . ?
C1A C2A C3A C4A 83.5(5) . . . . ?
Rh C2A C3A C4A 165.2(3) . . . . ?
C2A C3A C4A C5A -79.5(5) . . . . ?
C3A C4A C5A C6A 76.9(7) . . . . ?
C4A C5A C6A C7A -93.5(9) . . . . ?
C5A C6A C7A C8A 38.6(11) . . . . ?
C2A C1A C8A C7A -90.6(5) . . . . ?
Rh C1A C8A C7A -175.5(4) . . . . ?
C6A C7A C8A C1A 59.5(8) . . . . ?
C10B Rh C1B C2B 80.7(6) . . . . ?
C9B Rh C1B C2B 117.5(6) . . . . ?
C1A Rh C1B C2B 92.6(7) . . . . ?
C2A Rh C1B C2B 32.9(4) . . . . ?
C9A Rh C1B C2B 114.3(5) . . . . ?
C22 Rh C1B C2B -114.8(6) . . . . ?
C19 Rh C1B C2B -92.6(5) . . . . ?
C10A Rh C1B C2B 73.4(6) . . . . ?
C21 Rh C1B C2B -141.8(4) . . . . ?
C20 Rh C1B C2B -127.8(5) . . . . ?
C10B Rh C1B C8B -38.2(10) . . . . ?
C9B Rh C1B C8B -1.4(10) . . . . ?
C1A Rh C1B C8B -26.3(7) . . . . ?
C2A Rh C1B C8B -86.0(9) . . . . ?
C2B Rh C1B C8B -118.9(11) . . . . ?
C9A Rh C1B C8B -4.6(11) . . . . ?
C22 Rh C1B C8B 126.3(8) . . . . ?
C19 Rh C1B C8B 148.5(10) . . . . ?
C10A Rh C1B C8B -45.5(11) . . . . ?
C21 Rh C1B C8B 99.3(9) . . . . ?
C20 Rh C1B C8B 113.3(10) . . . . ?
C8B C1B C2B C3B -5.6(17) . . . . ?
Rh C1B C2B C3B -119.5(11) . . . . ?
C8B C1B C2B Rh 113.8(10) . . . . ?
C10B Rh C2B C1B -105.0(6) . . . . ?
C9B Rh C2B C1B -67.0(6) . . . . ?
C1A Rh C2B C1B -41.9(5) . . . . ?
C2A Rh C2B C1B -99.7(9) . . . . ?
C9A Rh C2B C1B -86.8(6) . . . . ?
C22 Rh C2B C1B 124.2(5) . . . . ?
C19 Rh C2B C1B 79.2(5) . . . . ?
C10A Rh C2B C1B -123.9(5) . . . . ?
C21 Rh C2B C1B 61.3(6) . . . . ?
C20 Rh C2B C1B 55.3(5) . . . . ?
C10B Rh C2B C3B 12.2(11) . . . . ?
C9B Rh C2B C3B 50.2(11) . . . . ?
C1A Rh C2B C3B 75.3(9) . . . . ?
C2A Rh C2B C3B 17.4(7) . . . . ?
C9A Rh C2B C3B 30.4(12) . . . . ?
C22 Rh C2B C3B -118.6(8) . . . . ?
C19 Rh C2B C3B -163.6(10) . . . . ?
C10A Rh C2B C3B -6.7(11) . . . . ?
C1B Rh C2B C3B 117.2(11) . . . . ?
C21 Rh C2B C3B 178.5(8) . . . . ?
C20 Rh C2B C3B 172.5(9) . . . . ?
C1B C2B C3B C4B -86.4(19) . . . . ?
Rh C2B C3B C4B -177.6(15) . . . . ?
C2B C3B C4B C5B 44(3) . . . . ?
C3B C4B C5B C6B 60(3) . . . . ?
C4B C5B C6B C7B -121(2) . . . . ?
C5B C6B C7B C8B 95(2) . . . . ?
C2B C1B C8B C7B 93.9(14) . . . . ?
Rh C1B C8B C7B 179.0(9) . . . . ?
C6B C7B C8B C1B -91.6(19) . . . . ?
C10B Rh C9A C10A -40.8(7) . . . . ?
C9B Rh C9A C10A -122.2(8) . . . . ?
C1A Rh C9A C10A -104.8(3) . . . . ?
C2A Rh C9A C10A -69.4(3) . . . . ?
C2B Rh C9A C10A -74.5(5) . . . . ?
C22 Rh C9A C10A 88.3(3) . . . . ?
C19 Rh C9A C10A 136.5(3) . . . . ?
C1B Rh C9A C10A -115.0(4) . . . . ?
C21 Rh C9A C10A 124.8(3) . . . . ?
C20 Rh C9A C10A 146.7(3) . . . . ?
C10B Rh C9A C16A 79.1(9) . . . . ?
C9B Rh C9A C16A -2.3(7) . . . . ?
C1A Rh C9A C16A 15.0(5) . . . . ?
C2A Rh C9A C16A 50.4(5) . . . . ?
C2B Rh C9A C16A 45.3(7) . . . . ?
C22 Rh C9A C16A -151.9(5) . . . . ?
C19 Rh C9A C16A -103.7(5) . . . . ?
C10A Rh C9A C16A 119.9(6) . . . . ?
C1B Rh C9A C16A 4.9(6) . . . . ?
C21 Rh C9A C16A -115.4(5) . . . . ?
C20 Rh C9A C16A -93.4(5) . . . . ?
C16A C9A C10A C11A -4.8(8) . . . . ?
Rh C9A C10A C11A 118.3(5) . . . . ?
C16A C9A C10A Rh -123.0(5) . . . . ?
C10B Rh C10A C9A 68.2(10) . . . . ?
C9B Rh C10A C9A 27.5(5) . . . . ?
C1A Rh C10A C9A 77.4(3) . . . . ?
C2A Rh C10A C9A 113.8(3) . . . . ?
C2B Rh C10A C9A 123.0(4) . . . . ?
C22 Rh C10A C9A -89.2(3) . . . . ?
C19 Rh C10A C9A -128.4(4) . . . . ?
C1B Rh C10A C9A 86.6(5) . . . . ?
C21 Rh C10A C9A -60.5(3) . . . . ?
C20 Rh C10A C9A -55.8(4) . . . . ?
C10B Rh C10A C11A -50.6(9) . . . . ?
C9B Rh C10A C11A -91.3(6) . . . . ?
C1A Rh C10A C11A -41.4(4) . . . . ?
C2A Rh C10A C11A -5.0(4) . . . . ?
C2B Rh C10A C11A 4.2(6) . . . . ?
C9A Rh C10A C11A -118.8(6) . . . . ?
C22 Rh C10A C11A 152.0(4) . . . . ?
C19 Rh C10A C11A 112.8(5) . . . . ?
C1B Rh C10A C11A -32.2(6) . . . . ?
C21 Rh C10A C11A -179.3(4) . . . . ?
C20 Rh C10A C11A -174.6(3) . . . . ?
C9A C10A C11A C12A 83.5(7) . . . . ?
Rh C10A C11A C12A 171.2(4) . . . . ?
C10A C11A C12A C13A -72.2(8) . . . . ?
C11A C12A C13A C14A 68.5(8) . . . . ?
C12A C13A C14A C15A -100.8(7) . . . . ?
C13A C14A C15A C16A 57.7(10) . . . . ?
C10A C9A C16A C15A -89.6(8) . . . . ?
Rh C9A C16A C15A 176.1(6) . . . . ?
C14A C15A C16A C9A 48.1(10) . . . . ?
C1A Rh C9B C10B -98.4(9) . . . . ?
C2A Rh C9B C10B -66.6(9) . . . . ?
C2B Rh C9B C10B -78.7(10) . . . . ?
C9A Rh C9B C10B 62.2(9) . . . . ?
C22 Rh C9B C10B 94.5(9) . . . . ?
C19 Rh C9B C10B -173.3(8) . . . . ?
C10A Rh C9B C10B 24.2(8) . . . . ?
C1B Rh C9B C10B -111.3(9) . . . . ?
C21 Rh C9B C10B 131.2(9) . . . . ?
C20 Rh C9B C10B 164.1(8) . . . . ?
C10B Rh C9B C16B -100.5(14) . . . . ?
C1A Rh C9B C16B 161.2(11) . . . . ?
C2A Rh C9B C16B -167.0(10) . . . . ?
C2B Rh C9B C16B -179.2(10) . . . . ?
C9A Rh C9B C16B -38.2(10) . . . . ?
C22 Rh C9B C16B -5.9(10) . . . . ?
C19 Rh C9B C16B 86.2(12) . . . . ?
C10A Rh C9B C16B -76.2(10) . . . . ?
C1B Rh C9B C16B 148.3(10) . . . . ?
C21 Rh C9B C16B 30.7(10) . . . . ?
C20 Rh C9B C16B 63.6(10) . . . . ?
C16B C9B C10B C11B -10.2(18) . . . . ?
Rh C9B C10B C11B -116.5(15) . . . . ?
C16B C9B C10B Rh 106.2(10) . . . . ?
C1A Rh C10B C9B 67.2(8) . . . . ?
C2A Rh C10B C9B 106.2(9) . . . . ?
C2B Rh C10B C9B 108.4(9) . . . . ?
C9A Rh C10B C9B -44.4(6) . . . . ?
C22 Rh C10B C9B -98.6(8) . . . . ?
C10A Rh C10B C9B -122.3(15) . . . . ?
C1B Rh C10B C9B 73.0(9) . . . . ?
C21 Rh C10B C9B -61.5(9) . . . . ?
C20 Rh C10B C9B -30.6(15) . . . . ?
C9B Rh C10B C11B 115(2) . . . . ?
C1A Rh C10B C11B -178(2) . . . . ?
C2A Rh C10B C11B -138.7(19) . . . . ?
C2B Rh C10B C11B -136.5(19) . . . . ?
C9A Rh C10B C11B 71(2) . . . . ?
C22 Rh C10B C11B 16(2) . . . . ?
C10A Rh C10B C11B -7.2(18) . . . . ?
C1B Rh C10B C11B -171.9(19) . . . . ?
C21 Rh C10B C11B 53.6(19) . . . . ?
C20 Rh C10B C11B 84.5(19) . . . . ?
C9B C10B C11B C12B -73(4) . . . . ?
Rh C10B C11B C12B -160(2) . . . . ?
C10B C11B C12B C13B 16(4) . . . . ?
C11B C12B C13B C14B 87(3) . . . . ?
C12B C13B C14B C15B -95.8(18) . . . . ?
C13B C14B C15B C16B 68(3) . . . . ?
C10B C9B C16B C15B 114.3(13) . . . . ?
Rh C9B C16B C15B -172.6(10) . . . . ?
C14B C15B C16B C9B -107(3) . . . . ?
C29A B C17 C18 143.7(10) . . . . ?
C35 B C17 C18 25.0(3) . . . . ?
C23 B C17 C18 -93.4(3) . . . . ?
C29B B C17 C18 154.3(9) . . . . ?
C29A B C17 C22 -42.7(10) . . . . ?
C35 B C17 C22 -161.5(2) . . . . ?
C23 B C17 C22 80.2(3) . . . . ?
C29B B C17 C22 -32.2(9) . . . . ?
C29A B C17 Rh 49.1(10) . . . . ?
C35 B C17 Rh -69.7(3) . . . . ?
C23 B C17 Rh 171.97(19) . . . . ?
C29B B C17 Rh 59.6(9) . . . . ?
C10B Rh C17 C18 -144.9(5) . . . . ?
C9B Rh C17 C18 175.3(4) . . . . ?
C1A Rh C17 C18 -35.1(4) . . . . ?
C2A Rh C17 C18 -60.9(2) . . . . ?
C2B Rh C17 C18 -38.6(4) . . . . ?
C9A Rh C17 C18 178.3(2) . . . . ?
C22 Rh C17 C18 129.6(2) . . . . ?
C19 Rh C17 C18 27.86(19) . . . . ?
C10A Rh C17 C18 -150.2(2) . . . . ?
C1B Rh C17 C18 -5.0(4) . . . . ?
C21 Rh C17 C18 99.33(19) . . . . ?
C20 Rh C17 C18 64.28(19) . . . . ?
C10B Rh C17 C22 85.5(5) . . . . ?
C9B Rh C17 C22 45.6(4) . . . . ?
C1A Rh C17 C22 -164.7(3) . . . . ?
C2A Rh C17 C22 169.52(19) . . . . ?
C2B Rh C17 C22 -168.2(4) . . . . ?
C9A Rh C17 C22 48.7(2) . . . . ?
C19 Rh C17 C22 -101.8(2) . . . . ?
C10A Rh C17 C22 80.2(2) . . . . ?
C1B Rh C17 C22 -134.6(4) . . . . ?
C21 Rh C17 C22 -30.28(18) . . . . ?
C20 Rh C17 C22 -65.34(19) . . . . ?
C10B Rh C17 B -29.9(5) . . . . ?
C9B Rh C17 B -69.8(5) . . . . ?
C1A Rh C17 B 79.9(4) . . . . ?
C2A Rh C17 B 54.1(3) . . . . ?
C2B Rh C17 B 76.4(4) . . . . ?
C9A Rh C17 B -66.8(3) . . . . ?
C22 Rh C17 B -115.4(3) . . . . ?
C19 Rh C17 B 142.8(3) . . . . ?
C10A Rh C17 B -35.2(3) . . . . ?
C1B Rh C17 B 110.0(4) . . . . ?
C21 Rh C17 B -145.7(3) . . . . ?
C20 Rh C17 B 179.2(3) . . . . ?
C22 C17 C18 C19 -2.3(4) . . . . ?
B C17 C18 C19 171.9(3) . . . . ?
Rh C17 C18 C19 -52.9(3) . . . . ?
C22 C17 C18 Rh 50.6(2) . . . . ?
B C17 C18 Rh -135.3(2) . . . . ?
C10B Rh C18 C17 54.2(8) . . . . ?
C1A Rh C18 C17 163.70(18) . . . . ?
C2A Rh C18 C17 130.89(18) . . . . ?
C2B Rh C18 C17 144.1(4) . . . . ?
C9A Rh C18 C17 -2.9(4) . . . . ?
C22 Rh C18 C17 -30.24(15) . . . . ?
C19 Rh C18 C17 -134.2(3) . . . . ?
C10A Rh C18 C17 35.6(2) . . . . ?
C1B Rh C18 C17 176.3(3) . . . . ?
C21 Rh C18 C17 -67.76(17) . . . . ?
C20 Rh C18 C17 -103.4(2) . . . . ?
C10B Rh C18 C19 -171.6(8) . . . . ?
C1A Rh C18 C19 -62.1(3) . . . . ?
C2A Rh C18 C19 -94.9(3) . . . . ?
C2B Rh C18 C19 -81.8(4) . . . . ?
C9A Rh C18 C19 131.3(3) . . . . ?
C22 Rh C18 C19 103.9(2) . . . . ?
C10A Rh C18 C19 169.7(3) . . . . ?
C1B Rh C18 C19 -49.5(4) . . . . ?
C21 Rh C18 C19 66.4(2) . . . . ?
C20 Rh C18 C19 30.8(2) . . . . ?
C17 C18 C19 C20 -5.3(5) . . . . ?
Rh C18 C19 C20 -61.1(3) . . . . ?
C17 C18 C19 Rh 55.7(3) . . . . ?
C9B Rh C19 C20 -36.5(7) . . . . ?
C1A Rh C19 C20 -99.9(2) . . . . ?
C2A Rh C19 C20 -138.4(2) . . . . ?
C2B Rh C19 C20 -138.9(4) . . . . ?
C9A Rh C19 C20 15.7(4) . . . . ?
C22 Rh C19 C20 65.8(2) . . . . ?
C10A Rh C19 C20 106.5(4) . . . . ?
C1B Rh C19 C20 -102.5(4) . . . . ?
C21 Rh C19 C20 28.73(19) . . . . ?
C9B Rh C19 C18 -165.0(6) . . . . ?
C1A Rh C19 C18 131.6(2) . . . . ?
C2A Rh C19 C18 93.0(2) . . . . ?
C2B Rh C19 C18 92.6(4) . . . . ?
C9A Rh C19 C18 -112.9(4) . . . . ?
C22 Rh C19 C18 -62.7(2) . . . . ?
C10A Rh C19 C18 -22.0(5) . . . . ?
C1B Rh C19 C18 129.0(4) . . . . ?
C21 Rh C19 C18 -99.8(2) . . . . ?
C20 Rh C19 C18 -128.5(3) . . . . ?
C18 C19 C20 C21 7.2(5) . . . . ?
Rh C19 C20 C21 -54.2(3) . . . . ?
C18 C19 C20 Rh 61.4(3) . . . . ?
C10B Rh C20 C21 -49.6(9) . . . . ?
C9B Rh C20 C21 -70.1(4) . . . . ?
C1A Rh C20 C21 -138.88(19) . . . . ?
C2A Rh C20 C21 -174.71(19) . . . . ?
C2B Rh C20 C21 173.5(3) . . . . ?
C9A Rh C20 C21 -41.0(2) . . . . ?
C22 Rh C20 C21 29.78(16) . . . . ?
C19 Rh C20 C21 130.9(3) . . . . ?
C10A Rh C20 C21 -7.8(3) . . . . ?
C1B Rh C20 C21 -157.7(3) . . . . ?
C10B Rh C20 C19 179.4(9) . . . . ?
C9B Rh C20 C19 158.9(4) . . . . ?
C1A Rh C20 C19 90.2(2) . . . . ?
C2A Rh C20 C19 54.4(3) . . . . ?
C2B Rh C20 C19 42.5(4) . . . . ?
C9A Rh C20 C19 -171.9(2) . . . . ?
C22 Rh C20 C19 -101.1(2) . . . . ?
C10A Rh C20 C19 -138.7(3) . . . . ?
C1B Rh C20 C19 71.4(4) . . . . ?
C21 Rh C20 C19 -130.9(3) . . . . ?
C19 C20 C21 C22 -1.5(5) . . . . ?
Rh C20 C21 C22 -54.9(2) . . . . ?
C19 C20 C21 Rh 53.4(3) . . . . ?
C10B Rh C21 C20 153.8(4) . . . . ?
C9B Rh C21 C20 119.9(3) . . . . ?
C1A Rh C21 C20 55.8(3) . . . . ?
C2A Rh C21 C20 13.4(5) . . . . ?
C2B Rh C21 C20 -10.0(5) . . . . ?
C9A Rh C21 C20 144.3(2) . . . . ?
C22 Rh C21 C20 -131.4(3) . . . . ?
C19 Rh C21 C20 -29.74(17) . . . . ?
C10A Rh C21 C20 175.1(2) . . . . ?
C1B Rh C21 C20 25.1(4) . . . . ?
C10B Rh C21 C22 -74.8(4) . . . . ?
C9B Rh C21 C22 -108.7(3) . . . . ?
C1A Rh C21 C22 -172.8(2) . . . . ?
C2A Rh C21 C22 144.8(4) . . . . ?
C2B Rh C21 C22 121.4(5) . . . . ?
C9A Rh C21 C22 -84.3(2) . . . . ?
C19 Rh C21 C22 101.7(2) . . . . ?
C10A Rh C21 C22 -53.4(2) . . . . ?
C1B Rh C21 C22 156.6(4) . . . . ?
C20 Rh C21 C22 131.4(3) . . . . ?
C18 C17 C22 C21 8.3(4) . . . . ?
B C17 C22 C21 -165.7(2) . . . . ?
Rh C17 C22 C21 60.7(2) . . . . ?
C18 C17 C22 Rh -52.5(2) . . . . ?
B C17 C22 Rh 133.5(2) . . . . ?
C20 C21 C22 C17 -6.6(4) . . . . ?
Rh C21 C22 C17 -63.3(2) . . . . ?
C20 C21 C22 Rh 56.6(3) . . . . ?
C10B Rh C22 C17 -108.3(3) . . . . ?
C9B Rh C22 C17 -149.1(3) . . . . ?
C1A Rh C22 C17 153.7(5) . . . . ?
C2A Rh C22 C17 -22.6(4) . . . . ?
C2B Rh C22 C17 19.5(6) . . . . ?
C9A Rh C22 C17 -135.4(2) . . . . ?
C19 Rh C22 C17 65.44(17) . . . . ?
C10A Rh C22 C17 -99.2(2) . . . . ?
C1B Rh C22 C17 87.5(6) . . . . ?
C21 Rh C22 C17 130.3(3) . . . . ?
C20 Rh C22 C17 101.99(19) . . . . ?
C10B Rh C22 C21 121.4(3) . . . . ?
C9B Rh C22 C21 80.6(3) . . . . ?
C1A Rh C22 C21 23.4(6) . . . . ?
C2A Rh C22 C21 -152.9(3) . . . . ?
C2B Rh C22 C21 -110.7(6) . . . . ?
C9A Rh C22 C21 94.3(2) . . . . ?
C19 Rh C22 C21 -64.8(2) . . . . ?
C10A Rh C22 C21 130.6(2) . . . . ?
C1B Rh C22 C21 -42.7(7) . . . . ?
C20 Rh C22 C21 -28.29(19) . . . . ?
C29A B C23 C24 138.6(11) . . . . ?
C35 B C23 C24 -101.7(3) . . . . ?
C17 B C23 C24 15.1(3) . . . . ?
C29B B C23 C24 131.2(9) . . . . ?
C29A B C23 C28 -41.9(12) . . . . ?
C35 B C23 C28 77.9(3) . . . . ?
C17 B C23 C28 -165.3(2) . . . . ?
C29B B C23 C28 -49.3(9) . . . . ?
C28 C23 C24 C25 1.4(4) . . . . ?
B C23 C24 C25 -179.0(3) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C25 C26 C27 -0.8(5) . . . . ?
C25 C26 C27 C28 0.7(5) . . . . ?
C26 C27 C28 C23 0.4(5) . . . . ?
C24 C23 C28 C27 -1.5(4) . . . . ?
B C23 C28 C27 179.0(3) . . . . ?
C35 B C29A C34A 11(3) . . . . ?
C23 B C29A C34A 133(2) . . . . ?
C17 B C29A C34A -108(3) . . . . ?
C29B B C29A C34A 177(15) . . . . ?
C35 B C29A C30A -167(2) . . . . ?
C23 B C29A C30A -45(3) . . . . ?
C17 B C29A C30A 74(2) . . . . ?
C29B B C29A C30A -1(10) . . . . ?
C34A C29A C30A C31A 2(3) . . . . ?
B C29A C30A C31A -179.3(16) . . . . ?
C29A C30A C31A C32A -1(3) . . . . ?
C30A C31A C32A C33A 0(2) . . . . ?
C31A C32A C33A C34A 0.0(19) . . . . ?
C32A C33A C34A C29A 2(2) . . . . ?
C30A C29A C34A C33A -3(3) . . . . ?
B C29A C34A C33A 179.0(19) . . . . ?
C29A B C29B C34B 2(10) . . . . ?
C35 B C29B C34B 18(3) . . . . ?
C23 B C29B C34B 140(2) . . . . ?
C17 B C29B C34B -106(2) . . . . ?
C29A B C29B C30B 180(14) . . . . ?
C35 B C29B C30B -164.6(16) . . . . ?
C23 B C29B C30B -42(2) . . . . ?
C17 B C29B C30B 71(2) . . . . ?
C34B C29B C30B C31B 3(3) . . . . ?
B C29B C30B C31B -175.0(14) . . . . ?
C29B C30B C31B C32B -3(2) . . . . ?
C30B C31B C32B C33B 0(2) . . . . ?
C31B C32B C33B C34B 2(2) . . . . ?
C30B C29B C34B C33B -1(3) . . . . ?
B C29B C34B C33B 177.1(16) . . . . ?
C32B C33B C34B C29B -2(2) . . . . ?
C29A B C35 C36 118.9(12) . . . . ?
C23 B C35 C36 -3.4(3) . . . . ?
C17 B C35 C36 -119.1(2) . . . . ?
C29B B C35 C36 116.0(12) . . . . ?
C29A B C35 C40 -64.8(12) . . . . ?
C23 B C35 C40 172.8(2) . . . . ?
C17 B C35 C40 57.1(3) . . . . ?
C29B B C35 C40 -67.7(12) . . . . ?
C40 C35 C36 C37 1.1(4) . . . . ?
B C35 C36 C37 177.6(2) . . . . ?
C35 C36 C37 C38 -0.8(4) . . . . ?
C36 C37 C38 C39 -0.3(5) . . . . ?
C37 C38 C39 C40 0.9(5) . . . . ?
C38 C39 C40 C35 -0.6(5) . . . . ?
C36 C35 C40 C39 -0.5(4) . . . . ?
B C35 C40 C39 -177.0(3) . . . . ?
Cl1 Cl1 Cl2 C50 -72.7(18) 2_656 . . . ?
Cl1 Cl1 C50 Cl2 117.8(14) 2_656 . . . ?

_diffrn_measured_fraction_theta_max 0.912
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.089



# start Validation Reply Form
_vrf_PLAT211_compound_1          
;
PROBLEM: ADP of Atom C35     is N.P.D. or (nearly) 2D ...     Please Check 
RESPONSE: The identified (and modeled) disorder for one of the phenyl groups
of the tetraphenylborate anion (C29-C34), also affects the three remaining phenyl
groups. Unfortunately, no evident model disorder for these groups could
be established; eventually anisotropic displacement parameters were refined,
although some anomalous values were observed.
;

_vrf_PLAT213_compound_1          
;
PROBLEM: Atom C17             has ADP max/min Ratio .....        8.8 prolat
RESPONSE: The identified (and modeled) disorder for one of the phenyl groups
of the tetraphenylborate anion (C29-C34), also affects the three remaining phenyl
groups. Unfortunately, no evident model disorder for these groups could
be established; eventually anisotropic displacement parameters were refined,
although some anomalous values were observed.
;

_vrf_PLAT215_compound_1          
;
PROBLEM: Disordered C29B      has ADP max/min Ratio .....        8.3       
RESPONSE: A disordered model was clearly identified for one of the phenyl
groups of the tetraphenylborate anion (C29-C34). Anisotropic displacement
parameters were reasonable for all carbons except those directly bonded to
the Boron atom.
;

_vrf_PLAT222_compound_1          
;
PROBLEM: Large Non-Solvent    H    Uiso(max)/Uiso(min) ..       10.0 Ratio 
RESPONSE: As commented above, the structure exhibits two regions of heavy
disorder, including both cyclooctene molecules. Hydrogens have been included
with riding geometrical and displacement parameters for both disordered
molecules showing high thermal parameters for those hydrogens bonded to
disordered atoms.
;

_vrf_PLAT224_compound_1          
;
PROBLEM: Ueq(Rep) and Ueq(Calc) differ by  1.085 Ang**2 .        C17       
RESPONSE: The identified (and modeled) disorder for one of the phenyl groups
of the tetraphenylborate anion (C29-C34), also affects the three remaining phenyl
groups. Unfortunately, no evident model disorder for these groups could
be established; eventually anisotropic displacement parameters were refined,
although some anomalous values were observed.
;
_vrf_PLAT230_compound_1          
;
PROBLEM: Hirshfeld Test Diff for    C17    --  C18     ..      126.5 su    
RESPONSE: The identified (and modeled) disorder for one of the phenyl groups
of the tetraphenylborate anion (C29-C34), also affects the three remaining phenyl
groups. Unfortunately, no evident model disorder for these groups could
be established; eventually anisotropic displacement parameters were refined,
although some anomalous values were observed.
;
_vrf_PLAT241_compound_1          
;
PROBLEM: High      Ueq as Compared to Neighbors for .....        C17 Check 
RESPONSE: The identified (and modeled) disorder for one of the phenyl groups
of the tetraphenylborate anion (C29-C34), also affects the three remaining phenyl
groups. Unfortunately, no evident model disorder for these groups could
be established; eventually anisotropic displacement parameters were refined,
although some anomalous values were observed.
;
_vrf_PLAT242_compound_1          
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....        C18 Check 
RESPONSE: The identified (and modeled) disorder for one of the phenyl groups
of the tetraphenylborate anion (C29-C34), also affects the three remaining phenyl
groups. Unfortunately, no evident model disorder for these groups could
be established; eventually anisotropic displacement parameters were refined,
although some anomalous values were observed.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/Methanol'
_chemical_compound_source        'Prepared in the lab'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1013126'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H48 B Ir, 0.25 (C H2 Cl2)'
_chemical_formula_sum            'C40.25 H48.50 B Cl0.50 Ir'
_chemical_formula_weight         753.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0451(9)
_cell_length_b                   10.6166(10)
_cell_length_c                   18.0547(17)
_cell_angle_alpha                78.6882(12)
_cell_angle_beta                 79.8650(13)
_cell_angle_gamma                83.4888(11)
_cell_volume                     1668.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29.07

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             761
_exptl_absorpt_coefficient_mu    4.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4029
_exptl_absorpt_correction_T_max  0.5345
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17480
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         29.36
_reflns_number_total             8303
_reflns_number_gt                7570
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ENCIFER

_refine_special_details          
'Heavy static disorder of both cyclooctene molecules'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0480P)²+5.9852P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8303
_refine_ls_number_parameters     473
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000


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
Ir1 Ir 0.11316(2) 0.280850(19) 0.251532(12) 0.03170(7) Uani 1 1 d . A .
B1 B -0.2001(6) 0.5033(5) 0.1669(3) 0.0241(9) Uani 1 1 d . A .
C1A C 0.0760(7) 0.0805(6) 0.2563(4) 0.0306(14) Uani 0.776(8) 1 d PD A 1
H1A H -0.0161 0.1018 0.2874 0.037 Uiso 0.776(8) 1 calc PR A 1
C2A C 0.2131(7) 0.0878(6) 0.2825(4) 0.0319(15) Uani 0.776(8) 1 d PD A 1
H2A H 0.2086 0.1141 0.3302 0.038 Uiso 0.776(8) 1 calc PR A 1
C3A C 0.3655(7) 0.0558(7) 0.2381(4) 0.0382(16) Uani 0.776(8) 1 d PD A 1
H3A1 H 0.4404 0.1074 0.2497 0.046 Uiso 0.776(8) 1 calc PR A 1
H3A2 H 0.3612 0.0789 0.1827 0.046 Uiso 0.776(8) 1 calc PR A 1
C4A C 0.4155(17) -0.0878(9) 0.2585(14) 0.067(6) Uani 0.776(8) 1 d PD A 1
H4A1 H 0.5123 -0.1037 0.2251 0.080 Uiso 0.776(8) 1 calc PR A 1
H4A2 H 0.4370 -0.1039 0.3116 0.080 Uiso 0.776(8) 1 calc PR A 1
C5A C 0.3137(10) -0.1897(8) 0.2535(6) 0.051(2) Uani 0.776(8) 1 d PD A 1
H5A1 H 0.2311 -0.1939 0.2977 0.062 Uiso 0.776(8) 1 calc PR A 1
H5A2 H 0.3729 -0.2744 0.2585 0.062 Uiso 0.776(8) 1 calc PR A 1
C6A C 0.2436(9) -0.1689(6) 0.1803(4) 0.046(2) Uani 0.776(8) 1 d PD A 1
H6A1 H 0.3080 -0.1141 0.1394 0.055 Uiso 0.776(8) 1 calc PR A 1
H6A2 H 0.2458 -0.2534 0.1647 0.055 Uiso 0.776(8) 1 calc PR A 1
C7A C 0.0818(10) -0.1068(6) 0.1853(6) 0.050(2) Uani 0.776(8) 1 d PD A 1
H7A1 H 0.0224 -0.1466 0.2340 0.060 Uiso 0.776(8) 1 calc PR A 1
H7A2 H 0.0365 -0.1256 0.1430 0.060 Uiso 0.776(8) 1 calc PR A 1
C8A C 0.0698(8) 0.0404(6) 0.1812(4) 0.0356(16) Uani 0.776(8) 1 d PD A 1
H8A1 H 0.1530 0.0771 0.1426 0.043 Uiso 0.776(8) 1 calc PR A 1
H8A2 H -0.0262 0.0776 0.1637 0.043 Uiso 0.776(8) 1 calc PR A 1
C1B C 0.107(2) 0.098(2) 0.2080(15) 0.033(5) Uiso 0.224(8) 1 d PD A 2
H1B H 0.0674 0.1594 0.1690 0.039 Uiso 0.224(8) 1 calc PR A 2
C2B C 0.255(2) 0.102(2) 0.2204(13) 0.034(5) Uiso 0.224(8) 1 d PD A 2
H2B H 0.3143 0.1638 0.1863 0.041 Uiso 0.224(8) 1 calc PR A 2
C3B C 0.327(5) 0.016(3) 0.2835(19) 0.077(11) Uiso 0.224(8) 1 d PD A 2
H3B1 H 0.2466 -0.0140 0.3259 0.092 Uiso 0.224(8) 1 calc PR A 2
H3B2 H 0.3906 0.0680 0.3032 0.092 Uiso 0.224(8) 1 calc PR A 2
C4B C 0.424(4) -0.101(4) 0.259(3) 0.029(10) Uiso 0.224(8) 1 d PD A 2
H4B1 H 0.4566 -0.1599 0.3045 0.035 Uiso 0.224(8) 1 calc PR A 2
H4B2 H 0.5142 -0.0744 0.2225 0.035 Uiso 0.224(8) 1 calc PR A 2
C5B C 0.322(3) -0.168(4) 0.222(2) 0.058(11) Uiso 0.224(8) 1 d PD A 2
H5B1 H 0.3240 -0.1203 0.1690 0.070 Uiso 0.224(8) 1 calc PR A 2
H5B2 H 0.3704 -0.2550 0.2188 0.070 Uiso 0.224(8) 1 calc PR A 2
C6B C 0.156(3) -0.183(3) 0.2560(18) 0.057(8) Uiso 0.224(8) 1 d PD A 2
H6B1 H 0.1389 -0.1557 0.3062 0.068 Uiso 0.224(8) 1 calc PR A 2
H6B2 H 0.1434 -0.2770 0.2665 0.068 Uiso 0.224(8) 1 calc PR A 2
C7B C 0.025(4) -0.118(3) 0.215(2) 0.063(11) Uiso 0.224(8) 1 d PD A 2
H7B1 H 0.0547 -0.0940 0.1586 0.075 Uiso 0.224(8) 1 calc PR A 2
H7B2 H -0.0650 -0.1674 0.2271 0.075 Uiso 0.224(8) 1 calc PR A 2
C8B C 0.010(4) -0.003(3) 0.2561(18) 0.069(10) Uiso 0.224(8) 1 d PD A 2
H8B1 H -0.0966 0.0320 0.2641 0.082 Uiso 0.224(8) 1 calc PR A 2
H8B2 H 0.0427 -0.0314 0.3067 0.082 Uiso 0.224(8) 1 calc PR A 2
C9A C -0.0614(12) 0.2895(10) 0.3532(6) 0.051(3) Uani 0.578(10) 1 d PD A 3
H9A H -0.1008 0.3507 0.3141 0.061 Uiso 0.578(10) 1 calc PR A 3
C10A C 0.0797(15) 0.3075(11) 0.3705(6) 0.056(3) Uani 0.578(10) 1 d PD A 3
H10A H 0.1298 0.3794 0.3413 0.068 Uiso 0.578(10) 1 calc PR A 3
C11A C 0.158(2) 0.2224(13) 0.4315(7) 0.093(7) Uani 0.578(10) 1 d PD A 3
H11A H 0.2683 0.2226 0.4163 0.112 Uiso 0.578(10) 1 calc PR A 3
H11B H 0.1301 0.1328 0.4383 0.112 Uiso 0.578(10) 1 calc PR A 3
C12A C 0.109(3) 0.2737(19) 0.5070(9) 0.120(11) Uani 0.578(10) 1 d PD A 3
H12A H 0.1428 0.2074 0.5487 0.144 Uiso 0.578(10) 1 calc PR A 3
H12B H 0.1638 0.3508 0.5036 0.144 Uiso 0.578(10) 1 calc PR A 3
C13A C -0.059(3) 0.3100(19) 0.5300(10) 0.19(2) Uani 0.578(10) 1 d PD A 3
H13A H -0.0743 0.3348 0.5810 0.227 Uiso 0.578(10) 1 calc PR A 3
H13B H -0.0891 0.3872 0.4933 0.227 Uiso 0.578(10) 1 calc PR A 3
C14A C -0.166(2) 0.2064(18) 0.5331(8) 0.104(8) Uani 0.578(10) 1 d PD A 3
H14A H -0.1070 0.1221 0.5419 0.125 Uiso 0.578(10) 1 calc PR A 3
H14B H -0.2430 0.2093 0.5794 0.125 Uiso 0.578(10) 1 calc PR A 3
C15A C -0.2519(19) 0.2050(17) 0.4674(6) 0.092(7) Uani 0.578(10) 1 d PD A 3
H15A H -0.3248 0.1383 0.4844 0.110 Uiso 0.578(10) 1 calc PR A 3
H15B H -0.3103 0.2893 0.4565 0.110 Uiso 0.578(10) 1 calc PR A 3
C16A C -0.1537(17) 0.1788(13) 0.3930(7) 0.072(4) Uani 0.578(10) 1 d PD A 3
H16A H -0.0851 0.1004 0.4045 0.086 Uiso 0.578(10) 1 calc PR A 3
H16B H -0.2192 0.1618 0.3581 0.086 Uiso 0.578(10) 1 calc PR A 3
C9B C -0.0027(16) 0.2213(17) 0.3642(10) 0.052(4) Uiso 0.422(10) 1 d PD A 4
H9B H -0.0016 0.1479 0.3413 0.063 Uiso 0.422(10) 1 calc PR A 4
C10B C 0.139(2) 0.254(2) 0.3712(14) 0.076(7) Uiso 0.422(10) 1 d PD A 4
H10B H 0.2315 0.2082 0.3555 0.091 Uiso 0.422(10) 1 calc PR A 4
C11B C 0.124(3) 0.374(2) 0.4070(12) 0.085(7) Uiso 0.422(10) 1 d PD A 4
H11C H 0.0278 0.4238 0.3981 0.102 Uiso 0.422(10) 1 calc PR A 4
H11D H 0.2069 0.4279 0.3814 0.102 Uiso 0.422(10) 1 calc PR A 4
C12B C 0.129(4) 0.343(4) 0.4937(13) 0.120(12) Uiso 0.422(10) 1 d PD A 4
H12C H 0.2331 0.3121 0.5022 0.144 Uiso 0.422(10) 1 calc PR A 4
H12D H 0.1006 0.4228 0.5152 0.144 Uiso 0.422(10) 1 calc PR A 4
C13B C 0.022(3) 0.240(3) 0.536(2) 0.104(11) Uiso 0.422(10) 1 d PD A 4
H13C H 0.0353 0.2135 0.5903 0.125 Uiso 0.422(10) 1 calc PR A 4
H13D H 0.0373 0.1634 0.5112 0.125 Uiso 0.422(10) 1 calc PR A 4
C14B C -0.133(4) 0.313(4) 0.528(2) 0.111(11) Uiso 0.422(10) 1 d PD A 4
H14C H -0.1969 0.3053 0.5793 0.133 Uiso 0.422(10) 1 calc PR A 4
H14D H -0.1211 0.4051 0.5079 0.133 Uiso 0.422(10) 1 calc PR A 4
C15B C -0.209(3) 0.256(3) 0.4746(10) 0.076(8) Uiso 0.422(10) 1 d PD A 4
H15C H -0.3175 0.2838 0.4837 0.091 Uiso 0.422(10) 1 calc PR A 4
H15D H -0.1995 0.1607 0.4908 0.091 Uiso 0.422(10) 1 calc PR A 4
C16B C -0.1557(19) 0.285(2) 0.3877(10) 0.067(5) Uiso 0.422(10) 1 d PD A 4
H16C H -0.2291 0.2548 0.3616 0.080 Uiso 0.422(10) 1 calc PR A 4
H16D H -0.1538 0.3790 0.3707 0.080 Uiso 0.422(10) 1 calc PR A 4
C17 C -0.0238(5) 0.4503(5) 0.1758(3) 0.0266(9) Uani 1 1 d . . .
C18 C 0.0613(6) 0.4948(5) 0.2241(3) 0.0349(11) Uani 1 1 d . A .
H18 H 0.0088 0.5419 0.2617 0.042 Uiso 1 1 calc R . .
C19 C 0.2220(6) 0.4716(5) 0.2183(4) 0.0399(13) Uani 1 1 d . A .
H19 H 0.2744 0.5117 0.2474 0.048 Uiso 1 1 calc R . .
C20 C 0.3014(6) 0.3905(6) 0.1703(3) 0.0404(13) Uani 1 1 d . A .
H20 H 0.4079 0.3753 0.1653 0.048 Uiso 1 1 calc R . .
C21 C 0.2173(6) 0.3316(6) 0.1290(3) 0.0406(13) Uani 1 1 d . A .
H21 H 0.2665 0.2683 0.1004 0.049 Uiso 1 1 calc R . .
C22 C 0.0616(6) 0.3658(5) 0.1299(3) 0.0343(11) Uani 1 1 d . A .
H22 H 0.0114 0.3300 0.0978 0.041 Uiso 1 1 calc R . .
C23 C -0.1919(5) 0.6448(4) 0.1098(3) 0.0240(8) Uani 1 1 d . . .
C24 C -0.0608(6) 0.6920(5) 0.0645(3) 0.0296(10) Uani 1 1 d . A .
H24 H 0.0313 0.6393 0.0649 0.036 Uiso 1 1 calc R . .
C25 C -0.0615(7) 0.8147(5) 0.0185(3) 0.0371(12) Uani 1 1 d . . .
H25 H 0.0295 0.8436 -0.0117 0.045 Uiso 1 1 calc R A .
C26 C -0.1928(7) 0.8939(5) 0.0169(3) 0.0381(12) Uani 1 1 d . A .
H26 H -0.1926 0.9781 -0.0131 0.046 Uiso 1 1 calc R . .
C27 C -0.3255(6) 0.8491(5) 0.0596(3) 0.0350(11) Uani 1 1 d . . .
H27 H -0.4175 0.9016 0.0577 0.042 Uiso 1 1 calc R A .
C28 C -0.3243(6) 0.7276(5) 0.1052(3) 0.0290(9) Uani 1 1 d . A .
H28 H -0.4163 0.6992 0.1344 0.035 Uiso 1 1 calc R . .
C29 C -0.2679(5) 0.4001(4) 0.1273(3) 0.0259(9) Uani 1 1 d . . .
C30 C -0.2718(6) 0.2685(5) 0.1609(3) 0.0346(11) Uani 1 1 d . A .
H30 H -0.2389 0.2398 0.2090 0.042 Uiso 1 1 calc R . .
C31 C -0.3225(7) 0.1785(5) 0.1256(4) 0.0447(14) Uani 1 1 d . . .
H31 H -0.3212 0.0904 0.1494 0.054 Uiso 1 1 calc R A .
C32 C -0.3738(6) 0.2171(5) 0.0573(4) 0.0432(14) Uani 1 1 d . A .
H32 H -0.4100 0.1564 0.0339 0.052 Uiso 1 1 calc R . .
C33 C -0.3726(6) 0.3451(5) 0.0225(3) 0.0352(11) Uani 1 1 d . . .
H33 H -0.4081 0.3726 -0.0250 0.042 Uiso 1 1 calc R A .
C34 C -0.3198(5) 0.4342(5) 0.0568(3) 0.0275(9) Uani 1 1 d . A .
H34 H -0.3189 0.5214 0.0314 0.033 Uiso 1 1 calc R . .
C35 C -0.3000(6) 0.5251(5) 0.2494(3) 0.0324(10) Uani 1 1 d . . .
C36 C -0.2763(7) 0.6283(6) 0.2820(3) 0.0437(14) Uani 1 1 d . A .
H36 H -0.2046 0.6866 0.2549 0.052 Uiso 1 1 calc R . .
C37 C -0.3549(10) 0.6488(8) 0.3533(4) 0.069(3) Uani 1 1 d . . .
H37 H -0.3339 0.7189 0.3744 0.083 Uiso 1 1 calc R A .
C38 C -0.4616(12) 0.5685(12) 0.3929(4) 0.091(4) Uani 1 1 d . A .
H38 H -0.5143 0.5816 0.4415 0.109 Uiso 1 1 calc R . .
C39 C -0.4905(10) 0.4698(10) 0.3613(4) 0.078(3) Uani 1 1 d . . .
H39 H -0.5667 0.4155 0.3879 0.093 Uiso 1 1 calc R A .
C40 C -0.4117(7) 0.4456(8) 0.2910(3) 0.0527(18) Uani 1 1 d . A .
H40 H -0.4339 0.3746 0.2711 0.063 Uiso 1 1 calc R . .
C50A C 0.451(11) 0.131(6) 0.494(4) 0.07(3) Uiso 0.086(9) 1 d PD . 5
Cl1A Cl 0.350(4) 0.045(4) 0.570(2) 0.097(12) Uiso 0.086(9) 1 d PD . 5
Cl2A Cl 0.515(4) 0.045(4) 0.423(2) 0.089(11) Uiso 0.086(9) 1 d PD . 5
C50B C 0.456(4) 0.074(3) 0.5293(16) 0.032(7) Uiso 0.164(9) 1 d PD . 6
Cl1B Cl 0.334(2) 0.0092(19) 0.6087(12) 0.095(6) Uiso 0.164(9) 1 d PD . 6
Cl2B Cl 0.498(2) -0.021(2) 0.4588(13) 0.099(7) Uiso 0.164(9) 1 d PD . 6


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C9B 2.129(16) . ?
Ir1 C2A 2.153(6) . ?
Ir1 C10B 2.17(2) . ?
Ir1 C1A 2.174(6) . ?
Ir1 C10A 2.186(11) . ?
Ir1 C9A 2.210(10) . ?
Ir1 C21 2.233(6) . ?
Ir1 C18 2.241(5) . ?
Ir1 C1B 2.24(2) . ?
Ir1 C2B 2.27(2) . ?
Ir1 C19 2.280(5) . ?
Ir1 C20 2.304(5) . ?
B1 C29 1.643(7) . ?
B1 C35 1.645(7) . ?
B1 C23 1.648(7) . ?
B1 C17 1.655(7) . ?
C1A C2A 1.417(8) . ?
C1A C8A 1.510(8) . ?
C2A C3A 1.506(8) . ?
C3A C4A 1.532(9) . ?
C4A C5A 1.523(9) . ?
C5A C6A 1.531(8) . ?
C6A C7A 1.531(8) . ?
C7A C8A 1.542(7) . ?
C1B C2B 1.404(14) . ?
C1B C8B 1.502(12) . ?
C2B C3B 1.508(12) . ?
C3B C4B 1.531(11) . ?
C4B C5B 1.534(11) . ?
C5B C6B 1.533(11) . ?
C6B C7B 1.534(11) . ?
C7B C8B 1.529(11) . ?
C9A C10A 1.408(12) . ?
C9A C16A 1.509(10) . ?
C10A C11A 1.505(10) . ?
C11A C12A 1.540(10) . ?
C12A C13A 1.533(11) . ?
C13A C14A 1.533(10) . ?
C14A C15A 1.529(10) . ?
C15A C16A 1.529(9) . ?
C9B C10B 1.396(13) . ?
C9B C16B 1.497(11) . ?
C10B C11B 1.514(12) . ?
C11B C12B 1.542(11) . ?
C12B C13B 1.536(11) . ?
C13B C14B 1.536(11) . ?
C14B C15B 1.528(11) . ?
C15B C16B 1.539(11) . ?
C17 C22 1.414(7) . ?
C17 C18 1.434(7) . ?
C18 C19 1.435(7) . ?
C19 C20 1.394(9) . ?
C20 C21 1.419(9) . ?
C21 C22 1.413(7) . ?
C23 C24 1.400(7) . ?
C23 C28 1.407(6) . ?
C24 C25 1.401(7) . ?
C25 C26 1.377(8) . ?
C26 C27 1.387(8) . ?
C27 C28 1.387(7) . ?
C29 C34 1.400(7) . ?
C29 C30 1.412(6) . ?
C30 C31 1.403(8) . ?
C31 C32 1.367(9) . ?
C32 C33 1.381(8) . ?
C33 C34 1.393(7) . ?
C35 C36 1.394(8) . ?
C35 C40 1.406(9) . ?
C36 C37 1.402(9) . ?
C37 C38 1.369(15) . ?
C38 C39 1.356(16) . ?
C39 C40 1.398(10) . ?
C50A Cl1A 1.68(3) . ?
C50A Cl2A 1.70(3) . ?
C50A Cl2A 2.19(10) 2_656 ?
Cl1A Cl2A 1.48(5) 2_656 ?
Cl2A Cl1A 1.48(5) 2_656 ?
Cl2A C50A 2.19(10) 2_656 ?
C50B Cl2B 0.68(4) 2_656 ?
C50B Cl1B 1.72(2) . ?
C50B Cl2B 1.74(2) . ?
Cl1B Cl2B 1.77(3) 2_656 ?
Cl2B C50B 0.68(4) 2_656 ?
Cl2B Cl2B 1.65(4) 2_656 ?
Cl2B Cl1B 1.77(3) 2_656 ?

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
C9B Ir1 C2A 77.4(5) . . ?
C9B Ir1 C10B 37.9(4) . . ?
C2A Ir1 C10B 72.9(6) . . ?
C9B Ir1 C1A 75.6(5) . . ?
C2A Ir1 C1A 38.2(2) . . ?
C10B Ir1 C1A 94.5(6) . . ?
C9B Ir1 C10A 34.4(6) . . ?
C2A Ir1 C10A 90.9(3) . . ?
C10B Ir1 C10A 19.3(6) . . ?
C1A Ir1 C10A 105.6(3) . . ?
C9B Ir1 C9A 22.8(5) . . ?
C2A Ir1 C9A 99.7(3) . . ?
C10B Ir1 C9A 50.7(6) . . ?
C1A Ir1 C9A 90.3(3) . . ?
C10A Ir1 C9A 37.4(3) . . ?
C9B Ir1 C21 173.8(5) . . ?
C2A Ir1 C21 101.6(2) . . ?
C10B Ir1 C21 147.9(5) . . ?
C1A Ir1 C21 99.8(2) . . ?
C10A Ir1 C21 151.6(4) . . ?
C9A Ir1 C21 156.1(3) . . ?
C9B Ir1 C18 105.8(5) . . ?
C2A Ir1 C18 166.4(2) . . ?
C10B Ir1 C18 101.3(6) . . ?
C1A Ir1 C18 155.2(2) . . ?
C10A Ir1 C18 85.2(3) . . ?
C9A Ir1 C18 85.1(3) . . ?
C21 Ir1 C18 76.7(2) . . ?
C9B Ir1 C1B 97.6(8) . . ?
C2A Ir1 C1B 47.3(6) . . ?
C10B Ir1 C1B 114.8(8) . . ?
C1A Ir1 C1B 22.3(6) . . ?
C10A Ir1 C1B 127.7(7) . . ?
C9A Ir1 C1B 110.0(6) . . ?
C21 Ir1 C1B 77.6(6) . . ?
C18 Ir1 C1B 142.7(6) . . ?
C9B Ir1 C2B 105.3(7) . . ?
C2A Ir1 C2B 28.7(6) . . ?
C10B Ir1 C2B 99.1(8) . . ?
C1A Ir1 C2B 43.7(6) . . ?
C10A Ir1 C2B 118.1(6) . . ?
C9A Ir1 C2B 126.6(6) . . ?
C21 Ir1 C2B 73.1(6) . . ?
C18 Ir1 C2B 148.2(6) . . ?
C1B Ir1 C2B 36.2(4) . . ?
C9B Ir1 C19 121.0(5) . . ?
C2A Ir1 C19 130.0(2) . . ?
C10B Ir1 C19 94.4(5) . . ?
C1A Ir1 C19 160.4(2) . . ?
C10A Ir1 C19 88.0(4) . . ?
C9A Ir1 C19 108.7(3) . . ?
C21 Ir1 C19 64.4(2) . . ?
C18 Ir1 C19 37.00(19) . . ?
C1B Ir1 C19 140.8(6) . . ?
C2B Ir1 C19 117.5(6) . . ?
C9B Ir1 C20 149.8(5) . . ?
C2A Ir1 C20 105.1(2) . . ?
C10B Ir1 C20 113.1(5) . . ?
C1A Ir1 C20 125.2(2) . . ?
C10A Ir1 C20 115.8(4) . . ?
C9A Ir1 C20 143.9(3) . . ?
C21 Ir1 C20 36.4(2) . . ?
C18 Ir1 C20 65.3(2) . . ?
C1B Ir1 C20 106.1(6) . . ?
C2B Ir1 C20 84.3(6) . . ?
C19 Ir1 C20 35.4(2) . . ?
C29 B1 C35 113.3(4) . . ?
C29 B1 C23 110.7(4) . . ?
C35 B1 C23 107.8(4) . . ?
C29 B1 C17 107.3(4) . . ?
C35 B1 C17 111.5(4) . . ?
C23 B1 C17 106.0(4) . . ?
C2A C1A C8A 123.0(6) . . ?
C2A C1A Ir1 70.1(3) . . ?
C8A C1A Ir1 116.7(4) . . ?
C1A C2A C3A 123.1(6) . . ?
C1A C2A Ir1 71.7(4) . . ?
C3A C2A Ir1 116.2(4) . . ?
C2A C3A C4A 111.1(9) . . ?
C5A C4A C3A 120.6(10) . . ?
C4A C5A C6A 115.9(11) . . ?
C7A C6A C5A 116.1(7) . . ?
C6A C7A C8A 113.8(6) . . ?
C1A C8A C7A 113.9(6) . . ?
C2B C1B C8B 120(2) . . ?
C2B C1B Ir1 73.1(14) . . ?
C8B C1B Ir1 118.4(19) . . ?
C1B C2B C3B 125(3) . . ?
C1B C2B Ir1 70.7(13) . . ?
C3B C2B Ir1 116.3(19) . . ?
C2B C3B C4B 114(3) . . ?
C3B C4B C5B 105(3) . . ?
C6B C5B C4B 122(3) . . ?
C5B C6B C7B 123(3) . . ?
C8B C7B C6B 92(3) . . ?
C1B C8B C7B 108(3) . . ?
C10A C9A C16A 123.9(11) . . ?
C10A C9A Ir1 70.4(6) . . ?
C16A C9A Ir1 123.7(8) . . ?
C9A C10A C11A 125.4(13) . . ?
C9A C10A Ir1 72.2(6) . . ?
C11A C10A Ir1 123.9(9) . . ?
C10A C11A C12A 108.8(11) . . ?
C13A C12A C11A 117.3(14) . . ?
C14A C13A C12A 116.6(18) . . ?
C15A C14A C13A 122.1(16) . . ?
C16A C15A C14A 115.3(14) . . ?
C9A C16A C15A 112.7(11) . . ?
C10B C9B C16B 129.5(18) . . ?
C10B C9B Ir1 72.8(12) . . ?
C16B C9B Ir1 119.1(12) . . ?
C9B C10B C11B 110.9(19) . . ?
C9B C10B Ir1 69.4(11) . . ?
C11B C10B Ir1 117.6(16) . . ?
C10B C11B C12B 113(2) . . ?
C13B C12B C11B 112(3) . . ?
C12B C13B C14B 102(3) . . ?
C15B C14B C13B 110(3) . . ?
C14B C15B C16B 120(3) . . ?
C9B C16B C15B 112.9(17) . . ?
C22 C17 C18 113.7(4) . . ?
C22 C17 B1 122.1(4) . . ?
C18 C17 B1 123.9(4) . . ?
C22 C17 Ir1 69.1(3) . . ?
C18 C17 Ir1 66.0(3) . . ?
B1 C17 Ir1 139.4(3) . . ?
C17 C18 C19 123.1(5) . . ?
C17 C18 Ir1 78.2(3) . . ?
C19 C18 Ir1 73.0(3) . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 Ir1 73.2(3) . . ?
C18 C19 Ir1 70.0(3) . . ?
C19 C20 C21 117.6(5) . . ?
C19 C20 Ir1 71.4(3) . . ?
C21 C20 Ir1 69.1(3) . . ?
C22 C21 C20 120.9(5) . . ?
C22 C21 Ir1 75.0(3) . . ?
C20 C21 Ir1 74.5(3) . . ?
C21 C22 C17 123.6(5) . . ?
C21 C22 Ir1 68.9(3) . . ?
C17 C22 Ir1 76.0(3) . . ?
C24 C23 C28 115.7(4) . . ?
C24 C23 B1 125.0(4) . . ?
C28 C23 B1 119.3(4) . . ?
C23 C24 C25 121.9(5) . . ?
C26 C25 C24 120.6(5) . . ?
C25 C26 C27 119.1(5) . . ?
C28 C27 C26 120.2(5) . . ?
C27 C28 C23 122.6(5) . . ?
C34 C29 C30 115.1(4) . . ?
C34 C29 B1 123.0(4) . . ?
C30 C29 B1 121.8(4) . . ?
C31 C30 C29 122.2(5) . . ?
C32 C31 C30 120.4(5) . . ?
C31 C32 C33 119.3(5) . . ?
C32 C33 C34 120.4(5) . . ?
C33 C34 C29 122.6(5) . . ?
C36 C35 C40 116.0(6) . . ?
C36 C35 B1 119.8(5) . . ?
C40 C35 B1 124.2(5) . . ?
C35 C36 C37 122.0(7) . . ?
C38 C37 C36 120.4(8) . . ?
C39 C38 C37 118.7(7) . . ?
C38 C39 C40 122.1(9) . . ?
C39 C40 C35 120.7(8) . . ?
Cl1A C50A Cl2A 112(3) . . ?
Cl2A C50A Cl2A 89(3) . 2_656 ?
Cl2A Cl1A C50A 88(5) 2_656 . ?
Cl1A Cl2A C50A 118(5) 2_656 . ?
Cl1A Cl2A C50A 50(3) 2_656 2_656 ?
C50A Cl2A C50A 91(3) . 2_656 ?
Cl2B C50B Cl1B 83(3) 2_656 . ?
Cl2B C50B Cl2B 70(3) 2_656 . ?
Cl1B C50B Cl2B 113.9(17) . . ?
C50B Cl2B Cl2B 87(4) 2_656 2_656 ?
C50B Cl2B C50B 110(3) 2_656 . ?
C50B Cl2B Cl1B 75(3) 2_656 2_656 ?
Cl2B Cl2B Cl1B 116.5(19) 2_656 2_656 ?
C50B Cl2B Cl1B 121.5(14) . 2_656 ?

_diffrn_measured_fraction_theta_max 0.905
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         3.327
_refine_diff_density_min         -2.871
_refine_diff_density_rms         0.153

# start Validation Reply Form
_vrf_PLAT213_compound_2          
;
PROBLEM: Atom C13A            has ADP max/min Ratio .....        5.6 prolat
RESPONSE: Highly disordered cyclooctene molecules were observed. This 
 disorder was model with two intercrossed molecules, the most abundant
 with anisotropic and the less abundant with isotropic thermal parameters.
 In the case of two carbon atoms highly anomalous anisotropic displacement
 parameters were observed. Further modelation of disordered was not fruitful
 and eventually dynamic disorder was assumed
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/Methanol'
_chemical_compound_source        'Prepared in the lab'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1013127'
