#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/97/4109791.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_4109791
loop_
_publ_author_name
'Junpei Kuwabara'
'Charlotte L. Stern'
'Chad A. Mirkin'
_publ_section_title
;
 A Coordination Chemistry Approach to a Multieffector Enzyme Mimic
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10074
_journal_page_last               10075
_journal_paper_doi               10.1021/ja073447h
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C88 H76 Cl6 O6 P4 Rh2'
_chemical_formula_weight         1771.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.0040(10)
_cell_angle_beta                 101.6470(10)
_cell_angle_gamma                94.5070(10)
_cell_formula_units_Z            1
_cell_length_a                   12.6353(8)
_cell_length_b                   12.8743(8)
_cell_length_c                   13.2207(8)
_cell_measurement_reflns_used    7212
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      2.18
_cell_volume                     1967.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18444
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.8497
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.454
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         9206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0732P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                6482
_reflns_number_total             9206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073447hsi20070515_121358.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'const' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4109791
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.68959(2) 0.59192(2) 0.26506(2) 0.01985(10) Uani 1 1 d . . .
P1 P 0.71540(7) 0.78378(8) 0.33287(8) 0.0193(2) Uani 1 1 d . . .
P2 P 0.65855(7) 0.40029(8) 0.21491(8) 0.0193(2) Uani 1 1 d . . .
O1 O 0.6114(3) 0.5832(3) 0.0368(3) 0.0457(8) Uani 1 1 d . . .
O2 O 0.6890(2) 0.2449(2) -0.0941(2) 0.0285(6) Uani 1 1 d . . .
O3 O 0.95454(19) 0.1647(2) -0.3905(2) 0.0240(6) Uani 1 1 d . . .
Cl1 Cl 0.76526(8) 0.61013(8) 0.45026(8) 0.0267(2) Uani 1 1 d . . .
C1 C 0.6399(3) 0.5851(3) 0.1243(4) 0.0290(9) Uani 1 1 d . . .
C2 C 0.6793(3) 0.8574(3) 0.2365(3) 0.0228(8) Uani 1 1 d . . .
C3 C 0.7557(4) 0.8929(4) 0.1876(4) 0.0418(12) Uani 1 1 d . . .
H3 H 0.8271 0.8791 0.2042 0.050 Uiso 1 1 calc R . .
C4 C 0.7274(4) 0.9483(5) 0.1146(4) 0.0486(13) Uani 1 1 d . . .
H4 H 0.7796 0.9709 0.0823 0.058 Uiso 1 1 calc R . .
C5 C 0.6219(4) 0.9700(4) 0.0896(4) 0.0392(11) Uani 1 1 d . . .
H5 H 0.6025 1.0085 0.0418 0.047 Uiso 1 1 calc R . .
C6 C 0.5458(4) 0.9331(4) 0.1374(4) 0.0368(10) Uani 1 1 d . . .
H6 H 0.4743 0.9467 0.1209 0.044 Uiso 1 1 calc R . .
C7 C 0.5737(3) 0.8771(4) 0.2085(3) 0.0305(9) Uani 1 1 d . . .
H7 H 0.5206 0.8519 0.2382 0.037 Uiso 1 1 calc R . .
C8 C 0.6355(3) 0.8359(3) 0.4335(3) 0.0231(8) Uani 1 1 d . . .
C9 C 0.6719(3) 0.9302(4) 0.5272(3) 0.0310(9) Uani 1 1 d . . .
H9 H 0.7408 0.9705 0.5413 0.037 Uiso 1 1 calc R . .
C10 C 0.6060(3) 0.9644(4) 0.5998(3) 0.0339(10) Uani 1 1 d . . .
H10 H 0.6314 1.0270 0.6631 0.041 Uiso 1 1 calc R . .
C11 C 0.5023(3) 0.9058(4) 0.5786(3) 0.0317(9) Uani 1 1 d . . .
H11 H 0.4580 0.9293 0.6274 0.038 Uiso 1 1 calc R . .
C12 C 0.4656(3) 0.8138(4) 0.4861(4) 0.0344(10) Uani 1 1 d . . .
H12 H 0.3957 0.7752 0.4717 0.041 Uiso 1 1 calc R . .
C13 C 0.5312(3) 0.7764(3) 0.4128(3) 0.0263(9) Uani 1 1 d . . .
H13 H 0.5058 0.7125 0.3508 0.032 Uiso 1 1 calc R . .
C14 C 0.5358(3) 0.3522(3) 0.2498(3) 0.0217(8) Uani 1 1 d . . .
C15 C 0.5311(3) 0.3894(3) 0.3609(3) 0.0275(9) Uani 1 1 d . . .
H15 H 0.5899 0.4374 0.4144 0.033 Uiso 1 1 calc R . .
C16 C 0.4402(3) 0.3554(3) 0.3910(4) 0.0330(10) Uani 1 1 d . . .
H16 H 0.4381 0.3804 0.4648 0.040 Uiso 1 1 calc R . .
C17 C 0.3517(4) 0.2843(4) 0.3125(4) 0.0375(11) Uani 1 1 d . . .
H17 H 0.2904 0.2611 0.3332 0.045 Uiso 1 1 calc R . .
C18 C 0.3557(4) 0.2489(4) 0.2044(4) 0.0449(12) Uani 1 1 d . . .
H18 H 0.2965 0.2010 0.1513 0.054 Uiso 1 1 calc R . .
C19 C 0.4462(3) 0.2828(4) 0.1721(4) 0.0340(10) Uani 1 1 d . . .
H19 H 0.4466 0.2588 0.0978 0.041 Uiso 1 1 calc R . .
C20 C 0.7677(3) 0.3402(3) 0.2796(3) 0.0276(9) Uani 1 1 d . . .
C21 C 0.8752(3) 0.3929(4) 0.3069(4) 0.0382(11) Uani 1 1 d . . .
H21 H 0.8907 0.4579 0.2926 0.046 Uiso 1 1 calc R . .
C22 C 0.9586(4) 0.3492(5) 0.3548(4) 0.0532(14) Uani 1 1 d . . .
H22 H 1.0302 0.3851 0.3730 0.064 Uiso 1 1 calc R . .
C23 C 0.9380(5) 0.2542(5) 0.3760(4) 0.0566(16) Uani 1 1 d . . .
H23 H 0.9952 0.2255 0.4086 0.068 Uiso 1 1 calc R . .
C24 C 0.8326(5) 0.2009(4) 0.3492(4) 0.0555(15) Uani 1 1 d . . .
H24 H 0.8187 0.1352 0.3627 0.067 Uiso 1 1 calc R . .
C25 C 0.7457(4) 0.2442(4) 0.3017(4) 0.0390(11) Uani 1 1 d . . .
H25 H 0.6741 0.2087 0.2852 0.047 Uiso 1 1 calc R . .
C26 C 0.6337(3) 0.3149(3) 0.0697(3) 0.0228(8) Uani 1 1 d . . .
H26A H 0.6129 0.2380 0.0619 0.027 Uiso 1 1 calc R . .
H26B H 0.5721 0.3368 0.0289 0.027 Uiso 1 1 calc R . .
C27 C 0.7290(3) 0.3211(3) 0.0171(3) 0.0255(8) Uani 1 1 d . . .
H27A H 0.7490 0.3959 0.0184 0.031 Uiso 1 1 calc R . .
H27B H 0.7922 0.2987 0.0550 0.031 Uiso 1 1 calc R . .
C28 C 0.7620(3) 0.2311(3) -0.1613(3) 0.0233(8) Uani 1 1 d . . .
C29 C 0.7642(3) 0.2986(3) -0.2251(3) 0.0232(8) Uani 1 1 d . . .
C30 C 0.7010(3) 0.3867(3) -0.2171(3) 0.0298(9) Uani 1 1 d . . .
H30 H 0.6563 0.4005 -0.1677 0.036 Uiso 1 1 calc R . .
C31 C 0.7051(3) 0.4507(4) -0.2806(4) 0.0346(10) Uani 1 1 d . . .
H31 H 0.6628 0.5074 -0.2747 0.042 Uiso 1 1 calc R . .
C32 C 0.7732(3) 0.4321(4) -0.3559(4) 0.0347(10) Uani 1 1 d . . .
H32 H 0.7760 0.4773 -0.3980 0.042 Uiso 1 1 calc R . .
C33 C 0.8350(3) 0.3480(3) -0.3672(3) 0.0277(9) Uani 1 1 d . . .
H33 H 0.8791 0.3366 -0.4170 0.033 Uiso 1 1 calc R . .
C34 C 0.8325(3) 0.2773(3) -0.3029(3) 0.0227(8) Uani 1 1 d . . .
C35 C 0.8910(3) 0.1894(3) -0.3131(3) 0.0209(8) Uani 1 1 d . . .
C36 C 0.8875(3) 0.1210(3) -0.2505(3) 0.0217(8) Uani 1 1 d . . .
C37 C 0.9461(3) 0.0294(3) -0.2609(3) 0.0276(9) Uani 1 1 d . . .
H37 H 0.9875 0.0123 -0.3133 0.033 Uiso 1 1 calc R . .
C38 C 0.9430(3) -0.0331(3) -0.1968(4) 0.0326(10) Uani 1 1 d . . .
H38 H 0.9823 -0.0922 -0.2051 0.039 Uiso 1 1 calc R . .
C39 C 0.8802(3) -0.0091(4) -0.1171(4) 0.0354(10) Uani 1 1 d . . .
H39 H 0.8797 -0.0519 -0.0724 0.043 Uiso 1 1 calc R . .
C40 C 0.8206(3) 0.0752(3) -0.1050(3) 0.0294(9) Uani 1 1 d . . .
H40 H 0.7782 0.0884 -0.0535 0.035 Uiso 1 1 calc R . .
C41 C 0.8221(3) 0.1440(3) -0.1705(3) 0.0227(8) Uani 1 1 d . . .
C42 C 1.0657(3) 0.2247(3) -0.3452(3) 0.0247(8) Uani 1 1 d . . .
H42A H 1.0875 0.2373 -0.2669 0.030 Uiso 1 1 calc R . .
H42B H 1.0694 0.2963 -0.3548 0.030 Uiso 1 1 calc R . .
C43 C 1.1420(3) 0.1566(3) -0.4043(3) 0.0233(8) Uani 1 1 d . . .
H43A H 1.1286 0.1557 -0.4795 0.028 Uiso 1 1 calc R . .
H43B H 1.1280 0.0806 -0.4067 0.028 Uiso 1 1 calc R . .
Cl2A Cl 0.8964(5) 0.6120(7) 1.0438(8) 0.0991(7) Uani 0.454(5) 1 d P A 1
Cl3A Cl 0.9538(5) 0.7408(5) 0.9387(5) 0.0991(7) Uani 0.454(5) 1 d P A 1
C44A C 0.9238(15) 0.6045(15) 0.9304(15) 0.0991(7) Uani 0.454(5) 1 d P A 1
H44A H 0.8616 0.5651 0.8693 0.119 Uiso 0.454(5) 1 calc PR A 1
H44B H 0.9860 0.5660 0.9203 0.119 Uiso 0.454(5) 1 calc PR A 1
Cl2B Cl 0.9328(4) 0.5987(6) 1.0625(6) 0.0991(7) Uani 0.546(5) 1 d P A 2
Cl3B Cl 0.9460(4) 0.7013(4) 0.8779(5) 0.0991(7) Uani 0.546(5) 1 d P A 2
C44B C 0.8745(12) 0.6834(13) 0.9735(12) 0.0991(7) Uani 0.546(5) 1 d P A 2
H44C H 0.8005 0.6477 0.9334 0.119 Uiso 0.546(5) 1 calc PR A 2
H44D H 0.8697 0.7566 1.0228 0.119 Uiso 0.546(5) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Rh1 P1 92.84(13) . .
C1 Rh1 P2 92.37(13) . .
P1 Rh1 P2 173.69(3) . .
C1 Rh1 Cl1 175.93(13) . .
P1 Rh1 Cl1 84.52(3) . .
P2 Rh1 Cl1 90.47(3) . .
C8 P1 C43 105.90(17) . 2_765
C8 P1 C2 103.35(17) . .
C43 P1 C2 104.29(18) 2_765 .
C8 P1 Rh1 111.37(13) . .
C43 P1 Rh1 112.09(13) 2_765 .
C2 P1 Rh1 118.72(13) . .
C26 P2 C14 101.50(17) . .
C26 P2 C20 102.35(17) . .
C14 P2 C20 104.99(18) . .
C26 P2 Rh1 118.91(13) . .
C14 P2 Rh1 111.92(12) . .
C20 P2 Rh1 115.37(14) . .
C28 O2 C27 116.7(3) . .
C35 O3 C42 112.2(3) . .
O1 C1 Rh1 178.0(4) . .
C7 C2 C3 117.9(4) . .
C7 C2 P1 120.3(3) . .
C3 C2 P1 121.8(3) . .
C4 C3 C2 121.3(4) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 120.1(4) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 118.4(4) . .
C4 C5 H5 120.8 . .
C6 C5 H5 120.8 . .
C7 C6 C5 121.3(4) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C6 C7 C2 120.9(4) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
C9 C8 C13 119.3(3) . .
C9 C8 P1 123.8(3) . .
C13 C8 P1 116.9(3) . .
C10 C9 C8 120.3(4) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 120.3(4) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 119.7(4) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C13 121.1(4) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C8 119.3(4) . .
C12 C13 H13 120.3 . .
C8 C13 H13 120.3 . .
C19 C14 C15 118.3(3) . .
C19 C14 P2 123.3(3) . .
C15 C14 P2 118.4(3) . .
C16 C15 C14 120.4(4) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 120.7(4) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C18 C17 C16 119.0(4) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C17 C18 C19 121.3(4) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C14 C19 C18 120.3(4) . .
C14 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C25 C20 C21 119.4(4) . .
C25 C20 P2 121.6(3) . .
C21 C20 P2 118.9(3) . .
C22 C21 C20 120.1(5) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C23 C22 C21 121.0(5) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C22 C23 C24 119.8(5) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C23 C24 C25 120.6(5) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C20 C25 C24 119.1(5) . .
C20 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
C27 C26 P2 115.7(3) . .
C27 C26 H26A 108.3 . .
P2 C26 H26A 108.3 . .
C27 C26 H26B 108.3 . .
P2 C26 H26B 108.3 . .
H26A C26 H26B 107.4 . .
O2 C27 C26 104.2(3) . .
O2 C27 H27A 110.9 . .
C26 C27 H27A 110.9 . .
O2 C27 H27B 110.9 . .
C26 C27 H27B 110.9 . .
H27A C27 H27B 108.9 . .
O2 C28 C41 118.7(3) . .
O2 C28 C29 118.5(3) . .
C41 C28 C29 122.5(3) . .
C28 C29 C30 122.5(3) . .
C28 C29 C34 118.5(3) . .
C30 C29 C34 119.0(3) . .
C31 C30 C29 120.9(4) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C30 C31 C32 120.8(4) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C33 C32 C31 120.5(4) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C32 C33 C34 120.8(4) . .
C32 C33 H33 119.6 . .
C34 C33 H33 119.6 . .
C35 C34 C33 123.1(3) . .
C35 C34 C29 118.9(3) . .
C33 C34 C29 118.0(3) . .
C34 C35 C36 122.6(3) . .
C34 C35 O3 119.9(3) . .
C36 C35 O3 117.5(3) . .
C35 C36 C37 123.3(3) . .
C35 C36 C41 118.8(3) . .
C37 C36 C41 117.9(3) . .
C38 C37 C36 121.6(4) . .
C38 C37 H37 119.2 . .
C36 C37 H37 119.2 . .
C37 C38 C39 120.3(4) . .
C37 C38 H38 119.9 . .
C39 C38 H38 119.9 . .
C40 C39 C38 120.9(4) . .
C40 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
C39 C40 C41 120.7(4) . .
C39 C40 H40 119.7 . .
C41 C40 H40 119.7 . .
C28 C41 C40 122.7(3) . .
C28 C41 C36 118.7(3) . .
C40 C41 C36 118.6(3) . .
O3 C42 C43 109.1(3) . .
O3 C42 H42A 109.9 . .
C43 C42 H42A 109.9 . .
O3 C42 H42B 109.9 . .
C43 C42 H42B 109.9 . .
H42A C42 H42B 108.3 . .
C42 C43 P1 110.2(3) . 2_765
C42 C43 H43A 109.6 . .
P1 C43 H43A 109.6 2_765 .
C42 C43 H43B 109.6 . .
P1 C43 H43B 109.6 2_765 .
H43A C43 H43B 108.1 . .
Cl2A C44A Cl3A 105.3(11) . .
Cl2A C44A H44A 110.7 . .
Cl3A C44A H44A 110.7 . .
Cl2A C44A H44B 110.7 . .
Cl3A C44A H44B 110.7 . .
H44A C44A H44B 108.8 . .
Cl3B C44B Cl2B 117.6(9) . .
Cl3B C44B H44C 107.9 . .
Cl2B C44B H44C 107.9 . .
Cl3B C44B H44D 107.9 . .
Cl2B C44B H44D 107.9 . .
H44C C44B H44D 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C1 1.810(5) .
Rh1 P1 2.3074(10) .
Rh1 P2 2.3147(10) .
Rh1 Cl1 2.3685(10) .
P1 C8 1.819(4) .
P1 C43 1.830(4) 2_765
P1 C2 1.830(4) .
P2 C26 1.822(4) .
P2 C14 1.824(4) .
P2 C20 1.831(4) .
O1 C1 1.132(5) .
O2 C28 1.387(4) .
O2 C27 1.436(4) .
O3 C35 1.397(4) .
O3 C42 1.455(4) .
C2 C7 1.378(5) .
C2 C3 1.390(5) .
C3 C4 1.384(6) .
C3 H3 0.9300 .
C4 C5 1.380(6) .
C4 H4 0.9300 .
C5 C6 1.385(6) .
C5 H5 0.9300 .
C6 C7 1.370(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.386(6) .
C8 C13 1.400(5) .
C9 C10 1.383(5) .
C9 H9 0.9300 .
C10 C11 1.387(6) .
C10 H10 0.9300 .
C11 C12 1.363(6) .
C11 H11 0.9300 .
C12 C13 1.393(5) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C19 1.381(6) .
C14 C15 1.404(5) .
C15 C16 1.374(5) .
C15 H15 0.9300 .
C16 C17 1.384(6) .
C16 H16 0.9300 .
C17 C18 1.365(6) .
C17 H17 0.9300 .
C18 C19 1.386(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C25 1.380(6) .
C20 C21 1.391(6) .
C21 C22 1.372(6) .
C21 H21 0.9300 .
C22 C23 1.358(8) .
C22 H22 0.9300 .
C23 C24 1.370(8) .
C23 H23 0.9300 .
C24 C25 1.399(7) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.516(5) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C41 1.390(5) .
C28 C29 1.397(5) .
C29 C30 1.426(5) .
C29 C34 1.445(5) .
C30 C31 1.361(6) .
C30 H30 0.9300 .
C31 C32 1.418(6) .
C31 H31 0.9300 .
C32 C33 1.370(6) .
C32 H32 0.9300 .
C33 C34 1.437(5) .
C33 H33 0.9300 .
C34 C35 1.385(5) .
C35 C36 1.395(5) .
C36 C37 1.424(5) .
C36 C41 1.441(5) .
C37 C38 1.350(6) .
C37 H37 0.9300 .
C38 C39 1.415(6) .
C38 H38 0.9300 .
C39 C40 1.355(6) .
C39 H39 0.9300 .
C40 C41 1.428(5) .
C40 H40 0.9300 .
C42 C43 1.517(5) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 P1 1.830(4) 2_765
C43 H43A 0.9700 .
C43 H43B 0.9700 .
Cl2A C44A 1.580(19) .
Cl3A C44A 1.729(18) .
C44A H44A 0.9700 .
C44A H44B 0.9700 .
Cl2B C44B 1.931(16) .
Cl3B C44B 1.756(16) .
C44B H44C 0.9700 .
C44B H44D 0.9700 .
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_4
C1 Rh1 P1 C8 121.08(18) . .
P2 Rh1 P1 C8 -24.6(4) . .
Cl1 Rh1 P1 C8 -62.03(13) . .
C1 Rh1 P1 C43 -120.47(18) . 2_765
P2 Rh1 P1 C43 93.9(3) . 2_765
Cl1 Rh1 P1 C43 56.42(14) . 2_765
C1 Rh1 P1 C2 1.27(18) . .
P2 Rh1 P1 C2 -144.4(3) . .
Cl1 Rh1 P1 C2 178.16(14) . .
C1 Rh1 P2 C26 14.52(19) . .
P1 Rh1 P2 C26 160.2(3) . .
Cl1 Rh1 P2 C26 -162.56(14) . .
C1 Rh1 P2 C14 -103.37(18) . .
P1 Rh1 P2 C14 42.3(4) . .
Cl1 Rh1 P2 C14 79.56(14) . .
C1 Rh1 P2 C20 136.68(18) . .
P1 Rh1 P2 C20 -77.6(3) . .
Cl1 Rh1 P2 C20 -40.39(14) . .
P1 Rh1 C1 O1 47(11) . .
P2 Rh1 C1 O1 -137(11) . .
Cl1 Rh1 C1 O1 -3(13) . .
C8 P1 C2 C7 -37.9(4) . .
C43 P1 C2 C7 -148.5(3) 2_765 .
Rh1 P1 C2 C7 86.0(3) . .
C8 P1 C2 C3 143.6(4) . .
C43 P1 C2 C3 33.0(4) 2_765 .
Rh1 P1 C2 C3 -92.6(4) . .
C7 C2 C3 C4 1.3(7) . .
P1 C2 C3 C4 179.8(4) . .
C2 C3 C4 C5 0.4(8) . .
C3 C4 C5 C6 -1.3(8) . .
C4 C5 C6 C7 0.5(7) . .
C5 C6 C7 C2 1.3(7) . .
C3 C2 C7 C6 -2.1(6) . .
P1 C2 C7 C6 179.3(3) . .
C43 P1 C8 C9 20.8(4) 2_765 .
C2 P1 C8 C9 -88.6(4) . .
Rh1 P1 C8 C9 142.9(3) . .
C43 P1 C8 C13 -159.7(3) 2_765 .
C2 P1 C8 C13 91.0(3) . .
Rh1 P1 C8 C13 -37.6(3) . .
C13 C8 C9 C10 0.5(6) . .
P1 C8 C9 C10 180.0(3) . .
C8 C9 C10 C11 -1.0(6) . .
C9 C10 C11 C12 0.4(6) . .
C10 C11 C12 C13 0.8(7) . .
C11 C12 C13 C8 -1.4(6) . .
C9 C8 C13 C12 0.7(6) . .
P1 C8 C13 C12 -178.8(3) . .
C26 P2 C14 C19 -9.6(4) . .
C20 P2 C14 C19 -115.8(4) . .
Rh1 P2 C14 C19 118.3(3) . .
C26 P2 C14 C15 171.9(3) . .
C20 P2 C14 C15 65.6(3) . .
Rh1 P2 C14 C15 -60.3(3) . .
C19 C14 C15 C16 1.3(6) . .
P2 C14 C15 C16 179.9(3) . .
C14 C15 C16 C17 -0.2(6) . .
C15 C16 C17 C18 -0.4(7) . .
C16 C17 C18 C19 -0.1(7) . .
C15 C14 C19 C18 -1.8(6) . .
P2 C14 C19 C18 179.6(4) . .
C17 C18 C19 C14 1.2(7) . .
C26 P2 C20 C25 -80.2(4) . .
C14 P2 C20 C25 25.5(4) . .
Rh1 P2 C20 C25 149.2(3) . .
C26 P2 C20 C21 99.7(3) . .
C14 P2 C20 C21 -154.7(3) . .
Rh1 P2 C20 C21 -31.0(4) . .
C25 C20 C21 C22 0.3(6) . .
P2 C20 C21 C22 -179.6(4) . .
C20 C21 C22 C23 0.3(7) . .
C21 C22 C23 C24 0.1(8) . .
C22 C23 C24 C25 -1.0(8) . .
C21 C20 C25 C24 -1.2(6) . .
P2 C20 C25 C24 178.7(3) . .
C23 C24 C25 C20 1.5(7) . .
C14 P2 C26 C27 -171.2(3) . .
C20 P2 C26 C27 -62.9(3) . .
Rh1 P2 C26 C27 65.6(3) . .
C28 O2 C27 C26 -178.0(3) . .
P2 C26 C27 O2 178.4(3) . .
C27 O2 C28 C41 94.2(4) . .
C27 O2 C28 C29 -91.8(4) . .
O2 C28 C29 C30 5.1(6) . .
C41 C28 C29 C30 178.9(4) . .
O2 C28 C29 C34 -174.2(3) . .
C41 C28 C29 C34 -0.4(6) . .
C28 C29 C30 C31 -179.9(4) . .
C34 C29 C30 C31 -0.6(6) . .
C29 C30 C31 C32 -0.5(7) . .
C30 C31 C32 C33 0.9(7) . .
C31 C32 C33 C34 -0.2(6) . .
C32 C33 C34 C35 178.2(4) . .
C32 C33 C34 C29 -0.9(6) . .
C28 C29 C34 C35 1.4(5) . .
C30 C29 C34 C35 -177.9(4) . .
C28 C29 C34 C33 -179.4(4) . .
C30 C29 C34 C33 1.3(5) . .
C33 C34 C35 C36 -179.8(4) . .
C29 C34 C35 C36 -0.6(6) . .
C33 C34 C35 O3 -1.4(6) . .
C29 C34 C35 O3 177.8(3) . .
C42 O3 C35 C34 89.6(4) . .
C42 O3 C35 C36 -92.0(4) . .
C34 C35 C36 C37 179.2(4) . .
O3 C35 C36 C37 0.7(5) . .
C34 C35 C36 C41 -1.2(6) . .
O3 C35 C36 C41 -179.6(3) . .
C35 C36 C37 C38 178.2(4) . .
C41 C36 C37 C38 -1.4(6) . .
C36 C37 C38 C39 0.4(6) . .
C37 C38 C39 C40 1.3(7) . .
C38 C39 C40 C41 -1.7(7) . .
O2 C28 C41 C40 -6.7(6) . .
C29 C28 C41 C40 179.6(4) . .
O2 C28 C41 C36 172.4(3) . .
C29 C28 C41 C36 -1.4(6) . .
C39 C40 C41 C28 179.7(4) . .
C39 C40 C41 C36 0.6(6) . .
C35 C36 C41 C28 2.2(5) . .
C37 C36 C41 C28 -178.2(3) . .
C35 C36 C41 C40 -178.8(3) . .
C37 C36 C41 C40 0.9(5) . .
C35 O3 C42 C43 151.1(3) . .
O3 C42 C43 P1 -169.4(2) . 2_765
