#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:16:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179807 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/03/7010321.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_7010321
loop_
_publ_author_name
'Bickley, Jamie F.'
'Bonar-Law, Richard P.'
'Femoni, Cristina'
'MacLean, Elizabeth J.'
'Steiner, Alexander'
'Teat, Simon J.'
_publ_section_title
;
 Dirhodium(II) carboxylate complexes as building blocks. Synthesis and
 structures of square boxes with tilted walls †
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4025
_journal_paper_doi               10.1039/b008060h
_journal_year                    2000
_chemical_formula_sum            'C118 H156 O65 Rh8'
_chemical_formula_weight         3438.02
_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                95.337(17)
_cell_angle_beta                 101.800(15)
_cell_angle_gamma                94.735(17)
_cell_formula_units_Z            1
_cell_length_a                   9.5595(12)
_cell_length_b                   20.254(3)
_cell_length_c                   20.399(3)
_cell_measurement_temperature    213(2)
_cell_volume                     3828.4(10)
_computing_data_collection       'IPDS (STOE, 1997)'
_computing_data_reduction        'X-RED (STOE, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'IMAGE PLATE'
_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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.1458
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19668
_diffrn_reflns_theta_full        23.09
_diffrn_reflns_theta_max         23.09
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .4
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         10115
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0958P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                4703
_reflns_number_total             10115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008060h.txt
_cod_data_source_block           rbl10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3828.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010321
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 1.25425(11) 0.86058(5) 0.67440(5) 0.0357(3) Uani 1 1 d . . .
Rh2 Rh 1.05354(11) 0.83639(5) 0.72406(5) 0.0330(3) Uani 1 1 d . . .
Rh3 Rh 0.60603(10) 0.65418(5) 0.17748(5) 0.0302(3) Uani 1 1 d . . .
Rh4 Rh 0.40489(11) 0.63265(5) 0.22750(5) 0.0331(3) Uani 1 1 d . . .
O1 O 1.3733(9) 0.8881(4) 0.7679(4) 0.039(2) Uani 1 1 d . . .
O2 O 1.1881(9) 0.8623(4) 0.8169(4) 0.034(2) Uani 1 1 d . . .
O3 O 1.2972(10) 0.7647(4) 0.6810(4) 0.039(2) Uani 1 1 d . . .
O4 O 1.1079(9) 0.7420(4) 0.7273(4) 0.039(2) Uani 1 1 d . . .
O5 O 1.1222(10) 0.8327(4) 0.5824(4) 0.041(2) Uani 1 1 d . . .
O6 O 0.9330(9) 0.8105(4) 0.6294(4) 0.043(2) Uani 1 1 d . . .
O7 O 1.2067(10) 0.9561(4) 0.6761(4) 0.047(2) Uani 1 1 d . . .
O8 O 1.0134(9) 0.9332(4) 0.7203(4) 0.043(2) Uani 1 1 d . . .
O9 O 1.3209(10) 0.9430(4) 0.9316(4) 0.048(3) Uani 1 1 d . . .
O10 O 1.0274(10) 1.0654(4) 0.7702(5) 0.060(3) Uani 1 1 d . . .
O11 O 0.7151(8) 0.7013(4) 0.2684(4) 0.032(2) Uani 1 1 d . . .
O12 O 0.5261(9) 0.6804(4) 0.3151(4) 0.041(2) Uani 1 1 d . . .
O13 O 0.5277(9) 0.7400(4) 0.1514(4) 0.036(2) Uani 1 1 d . . .
O14 O 0.3405(8) 0.7218(4) 0.2008(4) 0.036(2) Uani 1 1 d . . .
O15 O 0.4850(8) 0.6063(4) 0.0891(4) 0.033(2) Uani 1 1 d . . .
O16 O 0.2963(8) 0.5854(4) 0.1384(4) 0.033(2) Uani 1 1 d . . .
O17 O 0.6718(8) 0.5669(4) 0.2062(4) 0.039(2) Uani 1 1 d . . .
O18 O 0.4807(9) 0.5456(4) 0.2512(4) 0.041(2) Uani 1 1 d . . .
O19 O 0.2018(8) 0.8038(4) 0.1068(4) 0.043(2) Uani 1 1 d . . .
O20 O 0.1294(8) 0.5779(4) 0.0062(4) 0.040(2) Uani 1 1 d . . .
O21 O 0.9431(16) 0.3729(7) 0.2315(8) 0.041(5) Uani 0.561(14) 1 d P A 1
H21 H 0.9555 0.3329 0.2324 0.062 Uiso 0.561(14) 1 calc PR A 1
O22 O 0.6927(18) 0.7597(12) 0.5559(9) 0.079(7) Uani 0.561(14) 1 d P A 1
H22 H 0.7354 0.7864 0.5886 0.119 Uiso 0.561(14) 1 calc PR A 1
O21' O 0.531(3) 0.3242(12) 0.3322(12) 0.074(9) Uani 0.439(14) 1 d P A 2
H21' H 0.5335 0.2839 0.3214 0.111 Uiso 0.439(14) 1 calc PR A 2
O22' O 1.100(2) 0.8078(13) 0.4530(11) 0.068(8) Uani 0.439(14) 1 d P A 2
H22' H 1.1316 0.8374 0.4848 0.102 Uiso 0.439(14) 1 calc PR A 2
O23 O 0.9517(19) 0.7618(8) 0.3422(9) 0.069(7) Uani 0.593(13) 1 d P A 1
H23 H 0.8995 0.7424 0.3069 0.104 Uiso 0.593(13) 1 calc PR A 1
O24 O 0.4449(19) 0.4358(9) 0.3043(10) 0.070(6) Uani 0.593(13) 1 d P A 1
H24 H 0.4342 0.4759 0.3023 0.105 Uiso 0.593(13) 1 calc PR A 1
O23' O 0.539(2) 0.7216(13) 0.4434(11) 0.056(8) Uani 0.407(13) 1 d P A 2
H23' H 0.5216 0.6804 0.4390 0.084 Uiso 0.407(13) 1 calc PR A 2
O24' O 0.860(2) 0.4801(11) 0.2042(11) 0.045(7) Uani 0.407(13) 1 d P A 2
H24' H 0.9203 0.5049 0.2329 0.068 Uiso 0.407(13) 1 calc PR A 2
C1 C 1.3128(16) 0.8866(6) 0.8176(7) 0.041(3) Uani 1 1 d . . .
C2 C 1.4067(13) 0.9169(6) 0.8867(6) 0.039(3) Uani 1 1 d . . .
C3 C 1.4727(14) 0.8602(6) 0.9224(6) 0.048(4) Uani 1 1 d . . .
H3A H 1.5313 0.8383 0.8952 0.058 Uiso 1 1 calc R . .
H3B H 1.3968 0.8282 0.9288 0.058 Uiso 1 1 calc R . .
H3C H 1.5321 0.8781 0.9659 0.058 Uiso 1 1 calc R . .
C4 C 1.5224(13) 0.9694(7) 0.8787(6) 0.046(4) Uani 1 1 d . . .
H4A H 1.5779 0.9507 0.8480 0.055 Uiso 1 1 calc R . .
H4B H 1.5853 0.9841 0.9222 0.055 Uiso 1 1 calc R . .
H4C H 1.4780 1.0072 0.8606 0.055 Uiso 1 1 calc R . .
C5 C 1.2289(14) 0.9909(7) 0.9136(6) 0.048(4) Uani 1 1 d . . .
C6 C 1.1988(14) 1.0100(6) 0.8478(7) 0.048(4) Uani 1 1 d . . .
H6 H 1.2517 0.9968 0.8156 0.057 Uiso 1 1 calc R . .
C7 C 1.0826(15) 1.0508(7) 0.8328(8) 0.056(4) Uani 1 1 d . . .
C8 C 1.0240(16) 1.0770(7) 0.8837(8) 0.069(5) Uani 1 1 d . . .
H8 H 0.9540 1.1069 0.8751 0.083 Uiso 1 1 calc R . .
C9 C 1.0668(17) 1.0598(10) 0.9463(9) 0.101(8) Uani 1 1 d . . .
H9 H 1.0239 1.0776 0.9807 0.121 Uiso 1 1 calc R . .
C10 C 1.1690(16) 1.0181(8) 0.9618(7) 0.066(5) Uani 1 1 d . . .
H10 H 1.1978 1.0082 1.0064 0.079 Uiso 1 1 calc R . .
C11 C 1.0886(16) 1.0494(7) 0.7140(8) 0.059(4) Uani 1 1 d . . .
C12 C 1.2302(15) 1.0921(7) 0.7194(8) 0.071(5) Uani 1 1 d . . .
H12A H 1.2704 1.0798 0.6806 0.085 Uiso 1 1 calc R . .
H12B H 1.2971 1.0850 0.7602 0.085 Uiso 1 1 calc R . .
H12C H 1.2135 1.1388 0.7209 0.085 Uiso 1 1 calc R . .
C13 C 0.9771(17) 1.0652(8) 0.6522(8) 0.073(5) Uiso 1 1 d . . .
H13A H 1.0123 1.0550 0.6114 0.088 Uiso 1 1 calc R . .
H13B H 0.9627 1.1121 0.6573 0.088 Uiso 1 1 calc R . .
H13C H 0.8866 1.0384 0.6492 0.088 Uiso 1 1 calc R . .
C14 C 1.1032(17) 0.9738(6) 0.7023(7) 0.046(4) Uani 1 1 d . . .
C15 C 1.2186(15) 0.7265(6) 0.7085(6) 0.039(3) Uani 1 1 d . . .
C16 C 0.9906(17) 0.8132(6) 0.5802(7) 0.046(4) Uani 1 1 d . . .
C17 C 0.9057(16) 0.7877(6) 0.5106(6) 0.047(4) Uani 1 1 d . A .
C18 C 0.9639(16) 0.7870(6) 0.4537(6) 0.045(4) Uani 1 1 d . . .
C19 C 0.8810(15) 0.7599(6) 0.3926(6) 0.036(3) Uani 1 1 d . A .
C20 C 0.7415(15) 0.7343(6) 0.3852(6) 0.040(3) Uani 1 1 d . . .
C21 C 0.6794(15) 0.7376(8) 0.4407(7) 0.056(4) Uani 1 1 d . A .
C22 C 0.7593(15) 0.7639(8) 0.5054(7) 0.052(4) Uani 1 1 d . . .
C23 C 0.6528(15) 0.7036(6) 0.3191(6) 0.041(4) Uani 1 1 d . A .
C24 C 0.5962(14) 0.5300(6) 0.2360(6) 0.038(3) Uani 1 1 d . . .
C25 C 0.6458(15) 0.4631(6) 0.2523(6) 0.045(4) Uani 1 1 d . A .
C26 C 0.7731(14) 0.4445(6) 0.2350(6) 0.034(3) Uani 1 1 d . . .
C27 C 0.8152(13) 0.3838(6) 0.2489(6) 0.036(3) Uani 1 1 d . A .
C28 C 0.7381(14) 0.3413(6) 0.2805(6) 0.038(3) Uani 1 1 d . . .
C29 C 0.6137(16) 0.3607(7) 0.2979(7) 0.047(4) Uani 1 1 d . A .
C30 C 0.5674(15) 0.4225(7) 0.2852(7) 0.047(4) Uani 1 1 d . . .
C31 C 0.4115(13) 0.7541(6) 0.1663(6) 0.031(3) Uani 1 1 d . . .
C32 C 0.3516(13) 0.8188(6) 0.1404(6) 0.042(3) Uani 1 1 d . . .
C33 C 0.4426(13) 0.8485(6) 0.0940(7) 0.048(4) Uani 1 1 d . . .
H33A H 0.5416 0.8585 0.1184 0.058 Uiso 1 1 calc R . .
H33B H 0.4056 0.8892 0.0796 0.058 Uiso 1 1 calc R . .
H33C H 0.4379 0.8167 0.0549 0.058 Uiso 1 1 calc R . .
C34 C 0.3492(14) 0.8670(7) 0.2001(7) 0.054(4) Uani 1 1 d . . .
H34A H 0.4467 0.8803 0.2253 0.065 Uiso 1 1 calc R . .
H34B H 0.2937 0.8461 0.2289 0.065 Uiso 1 1 calc R . .
H34C H 0.3056 0.9061 0.1851 0.065 Uiso 1 1 calc R . .
C35 C 0.1731(13) 0.7591(6) 0.0487(7) 0.043(3) Uani 1 1 d . . .
C36 C 0.1516(15) 0.7810(8) -0.0150(7) 0.061(4) Uani 1 1 d . . .
H36 H 0.1594 0.8269 -0.0195 0.074 Uiso 1 1 calc R . .
C37 C 0.1188(15) 0.7347(7) -0.0716(7) 0.058(4) Uani 1 1 d . . .
H37 H 0.0988 0.7492 -0.1147 0.070 Uiso 1 1 calc R . .
C38 C 0.1152(14) 0.6667(7) -0.0653(6) 0.051(4) Uani 1 1 d . . .
H38 H 0.0994 0.6355 -0.1038 0.061 Uiso 1 1 calc R . .
C39 C 0.1353(12) 0.6458(7) -0.0017(6) 0.042(3) Uani 1 1 d . . .
C40 C 0.1645(12) 0.6919(6) 0.0559(6) 0.038(3) Uani 1 1 d . . .
H40 H 0.1782 0.6773 0.0990 0.046 Uiso 1 1 calc R . .
C41 C 0.2687(14) 0.5492(6) 0.0183(6) 0.044(4) Uani 1 1 d . . .
C42 C 0.3409(14) 0.5574(7) -0.0389(6) 0.050(4) Uani 1 1 d . . .
H42A H 0.4320 0.5385 -0.0303 0.060 Uiso 1 1 calc R . .
H42B H 0.3576 0.6045 -0.0436 0.060 Uiso 1 1 calc R . .
H42C H 0.2801 0.5347 -0.0801 0.060 Uiso 1 1 calc R . .
C43 C 0.2243(15) 0.4768(6) 0.0260(8) 0.066(5) Uani 1 1 d . . .
H43A H 0.3090 0.4530 0.0344 0.079 Uiso 1 1 calc R . .
H43B H 0.1593 0.4563 -0.0151 0.079 Uiso 1 1 calc R . .
H43C H 0.1765 0.4751 0.0635 0.079 Uiso 1 1 calc R . .
C44 C 0.3577(14) 0.5839(6) 0.0878(7) 0.040(4) Uani 1 1 d . . .
O100 O 1.4421(10) 0.8781(5) 0.6260(5) 0.065(3) Uani 1 1 d DU . .
H100 H 1.4283 0.9026 0.5953 0.098 Uiso 1 1 calc R B 1
C100 C 1.5952(18) 0.8919(10) 0.6646(11) 0.066(6) Uiso 0.78(3) 1 d PDU C 1
H10A H 1.6113 0.8638 0.7015 0.079 Uiso 0.78(3) 1 calc PR C 1
H10B H 1.6604 0.8810 0.6347 0.079 Uiso 0.78(3) 1 calc PR C 1
C101 C 1.625(3) 0.9613(10) 0.6915(12) 0.106(10) Uiso 0.78(3) 1 d PDU C 1
H10C H 1.7242 0.9700 0.7158 0.159 Uiso 0.78(3) 1 calc PR C 1
H10D H 1.5619 0.9715 0.7220 0.159 Uiso 0.78(3) 1 calc PR C 1
H10E H 1.6086 0.9889 0.6549 0.159 Uiso 0.78(3) 1 calc PR C 1
C110 C 1.575(5) 0.859(4) 0.675(4) 0.095(17) Uiso 0.22(3) 1 d PDU C 2
H11A H 1.5612 0.8653 0.7213 0.114 Uiso 0.22(3) 1 calc PR C 2
H11B H 1.5857 0.8114 0.6642 0.114 Uiso 0.22(3) 1 calc PR C 2
C111 C 1.704(4) 0.900(6) 0.669(6) 0.18(4) Uiso 0.22(3) 1 d PDU C 2
H11C H 1.7884 0.8836 0.6944 0.267 Uiso 0.22(3) 1 calc PR C 2
H11D H 1.6987 0.9458 0.6855 0.267 Uiso 0.22(3) 1 calc PR C 2
H11E H 1.7100 0.8975 0.6215 0.267 Uiso 0.22(3) 1 calc PR C 2
O300 O 0.8009(9) 0.6757(5) 0.1328(5) 0.053(3) Uani 1 1 d DU . .
H300 H 0.8396 0.6421 0.1227 0.079 Uiso 1 1 calc R D 1
C300 C 0.918(5) 0.7357(19) 0.158(3) 0.198(19) Uiso 0.437(15) 1 d PDU E 1
H30A H 0.9605 0.7459 0.1200 0.237 Uiso 0.437(15) 1 calc PR E 1
H30B H 0.8690 0.7743 0.1702 0.237 Uiso 0.437(15) 1 calc PR E 1
C301 C 1.038(3) 0.7299(13) 0.2162(13) 0.040(8) Uiso 0.437(15) 1 d PDU E 1
H30A H 1.1093 0.7679 0.2214 0.060 Uiso 0.437(15) 1 calc PR E 1
H30B H 1.0809 0.6892 0.2080 0.060 Uiso 0.437(15) 1 calc PR E 1
H30C H 1.0005 0.7290 0.2570 0.060 Uiso 0.437(15) 1 calc PR E 1
C310 C 0.778(3) 0.6931(9) 0.0592(8) 0.045(6) Uiso 0.563(15) 1 d PDU E 2
H31A H 0.8460 0.6723 0.0361 0.054 Uiso 0.563(15) 1 calc PR E 2
H31B H 0.6800 0.6765 0.0346 0.054 Uiso 0.563(15) 1 calc PR E 2
C311 C 0.799(3) 0.7644(10) 0.0615(13) 0.071(9) Uiso 0.563(15) 1 d PDU E 2
H31A H 0.7897 0.7767 0.0161 0.107 Uiso 0.563(15) 1 calc PR E 2
H31B H 0.8947 0.7805 0.0876 0.107 Uiso 0.563(15) 1 calc PR E 2
H31C H 0.7280 0.7843 0.0825 0.107 Uiso 0.563(15) 1 calc PR E 2
O400 O 0.2025(10) 0.6147(5) 0.2715(5) 0.064(3) Uani 1 1 d DU . .
H400 H 0.1220 0.6071 0.2460 0.096 Uiso 1 1 calc R F 1
C400 C 0.202(6) 0.579(2) 0.3364(15) 0.230(19) Uiso 0.63(3) 1 d PDU G 1
H40A H 0.2933 0.5928 0.3689 0.276 Uiso 0.63(3) 1 calc PR G 1
H40B H 0.1244 0.5935 0.3572 0.276 Uiso 0.63(3) 1 calc PR G 1
C401 C 0.184(6) 0.5056(19) 0.322(3) 0.22(3) Uiso 0.63(3) 1 d PDU G 1
H40C H 0.1996 0.4855 0.3634 0.331 Uiso 0.63(3) 1 calc PR G 1
H40D H 0.2524 0.4917 0.2953 0.331 Uiso 0.63(3) 1 calc PR G 1
H40E H 0.0869 0.4913 0.2960 0.331 Uiso 0.63(3) 1 calc PR G 1
C410 C 0.272(5) 0.5479(16) 0.268(4) 0.149(19) Uiso 0.37(3) 1 d PDU G 2
H41A H 0.3409 0.5500 0.2386 0.178 Uiso 0.37(3) 1 calc PR G 2
H41B H 0.3253 0.5417 0.3134 0.178 Uiso 0.37(3) 1 calc PR G 2
C411 C 0.163(8) 0.4905(17) 0.243(4) 0.18(3) Uiso 0.37(3) 1 d PDU G 2
H41C H 0.1785 0.4558 0.2725 0.272 Uiso 0.37(3) 1 calc PR G 2
H41D H 0.1700 0.4734 0.1978 0.272 Uiso 0.37(3) 1 calc PR G 2
H41E H 0.0678 0.5046 0.2417 0.272 Uiso 0.37(3) 1 calc PR G 2
O500 O 1.011(3) 0.6502(15) 0.5784(14) 0.292(14) Uiso 1 1 d DU . .
H500 H 1.0454 0.6298 0.5491 0.438 Uiso 1 1 calc R . .
C500 C 0.874(4) 0.6089(17) 0.588(2) 0.28(2) Uiso 1 1 d DU . .
H50A H 0.8069 0.5991 0.5440 0.341 Uiso 1 1 calc R . .
H50B H 0.9003 0.5664 0.6034 0.341 Uiso 1 1 calc R . .
C501 C 0.804(3) 0.6432(17) 0.6355(17) 0.227(16) Uiso 1 1 d DU . .
H50C H 0.7267 0.6132 0.6441 0.340 Uiso 1 1 calc R . .
H50D H 0.7643 0.6818 0.6170 0.340 Uiso 1 1 calc R . .
H50E H 0.8728 0.6575 0.6774 0.340 Uiso 1 1 calc R . .
O600 O 1.352(4) 0.8240(19) 0.3669(16) 0.357(18) Uiso 1 1 d DU . .
H600 H 1.3384 0.7879 0.3821 0.536 Uiso 1 1 calc R . .
C600 C 1.460(5) 0.874(2) 0.422(2) 0.35(3) Uiso 1 1 d DU . .
H60A H 1.5600 0.8660 0.4236 0.415 Uiso 1 1 calc R . .
H60B H 1.4488 0.9209 0.4143 0.415 Uiso 1 1 calc R . .
C601 C 1.416(5) 0.859(2) 0.4851(18) 0.30(2) Uiso 1 1 d DU . .
H60C H 1.4758 0.8878 0.5231 0.452 Uiso 1 1 calc R . .
H60D H 1.4271 0.8129 0.4914 0.452 Uiso 1 1 calc R . .
H60E H 1.3163 0.8671 0.4820 0.452 Uiso 1 1 calc R . .
O700 O 1.242(5) 0.648(2) 0.523(2) 0.23(2) Uiso 0.50 1 d PDU . .
H700 H 1.1553 0.6525 0.5094 0.345 Uiso 0.50 1 calc PR . .
C700 C 1.331(7) 0.717(3) 0.534(3) 0.22(3) Uiso 0.50 1 d PDU . .
H70A H 1.2982 0.7466 0.5669 0.259 Uiso 0.50 1 calc PR . .
H70B H 1.4327 0.7120 0.5512 0.259 Uiso 0.50 1 calc PR . .
C701 C 1.314(11) 0.746(4) 0.469(4) 0.39(5) Uiso 0.50 1 d PDU . .
H70C H 1.3703 0.7890 0.4758 0.585 Uiso 0.50 1 calc PR . .
H70D H 1.2137 0.7511 0.4523 0.585 Uiso 0.50 1 calc PR . .
H70E H 1.3474 0.7164 0.4365 0.585 Uiso 0.50 1 calc PR . .
O200 O 0.8641(10) 0.7994(5) 0.7699(5) 0.049(3) Uani 1 1 d . . .
C200 C 0.8814(16) 0.8871(7) 0.8579(7) 0.063(4) Uani 1 1 d . . .
H200 H 0.8417 0.8922 0.8979 0.076 Uiso 1 1 calc R . .
H200 H 0.8490 0.9206 0.8288 0.076 Uiso 1 1 calc R . .
H200 H 0.9855 0.8927 0.8707 0.076 Uiso 1 1 calc R . .
C201 C 0.8333(14) 0.8206(7) 0.8219(8) 0.050(4) Uani 1 1 d . H .
O201 O 0.7479(12) 0.7834(6) 0.8516(5) 0.077(3) Uani 1 1 d DU . .
C202 C 0.658(6) 0.7234(18) 0.8093(19) 0.078(13) Uiso 0.35(4) 1 d PDU H 1
H20A H 0.6928 0.7105 0.7686 0.093 Uiso 0.35(4) 1 calc PR H 1
H20B H 0.5559 0.7306 0.7970 0.093 Uiso 0.35(4) 1 calc PR H 1
C203 C 0.685(7) 0.6710(19) 0.862(3) 0.097(19) Uiso 0.35(4) 1 d PDU H 1
H20C H 0.6295 0.6288 0.8438 0.146 Uiso 0.35(4) 1 calc PR H 1
H20D H 0.6570 0.6875 0.9034 0.146 Uiso 0.35(4) 1 calc PR H 1
H20E H 0.7867 0.6646 0.8725 0.146 Uiso 0.35(4) 1 calc PR H 1
C212 C 0.723(3) 0.7089(11) 0.8248(16) 0.071(8) Uiso 0.65(4) 1 d PDU H 2
H21A H 0.8113 0.6869 0.8360 0.086 Uiso 0.65(4) 1 calc PR H 2
H21B H 0.6853 0.7018 0.7760 0.086 Uiso 0.65(4) 1 calc PR H 2
C213 C 0.608(4) 0.6852(15) 0.8654(15) 0.098(11) Uiso 0.65(4) 1 d PDU H 2
H21C H 0.5810 0.6376 0.8539 0.147 Uiso 0.65(4) 1 calc PR H 2
H21D H 0.5237 0.7088 0.8539 0.147 Uiso 0.65(4) 1 calc PR H 2
H21E H 0.6484 0.6945 0.9134 0.147 Uiso 0.65(4) 1 calc PR H 2
O800 O 0.0066(13) 0.4230(8) -0.1432(7) 0.127(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0020 '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 0.0080 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.2870 0.9190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Rh1 O7 85.9(3) . . ?
O1 Rh1 O3 90.7(3) . . ?
O7 Rh1 O3 174.8(4) . . ?
O1 Rh1 O5 176.3(4) . . ?
O7 Rh1 O5 93.2(3) . . ?
O3 Rh1 O5 89.9(3) . . ?
O1 Rh1 Rh2 88.2(3) . . ?
O7 Rh1 Rh2 87.9(3) . . ?
O3 Rh1 Rh2 88.0(3) . . ?
O5 Rh1 Rh2 88.2(3) . . ?
O4 Rh2 O6 90.1(3) . . ?
O4 Rh2 O8 175.9(4) . . ?
O6 Rh2 O8 91.2(3) . . ?
O4 Rh2 O2 88.8(3) . . ?
O6 Rh2 O2 175.9(4) . . ?
O8 Rh2 O2 89.7(3) . . ?
O4 Rh2 Rh1 87.9(3) . . ?
O6 Rh2 Rh1 87.9(3) . . ?
O8 Rh2 Rh1 88.3(3) . . ?
O2 Rh2 Rh1 88.2(3) . . ?
O17 Rh3 O13 175.9(4) . . ?
O17 Rh3 O11 89.4(3) . . ?
O13 Rh3 O11 90.7(3) . . ?
O17 Rh3 O15 90.8(3) . . ?
O13 Rh3 O15 88.8(3) . . ?
O11 Rh3 O15 176.2(3) . . ?
O17 Rh3 Rh4 87.7(3) . . ?
O13 Rh3 Rh4 88.2(3) . . ?
O11 Rh3 Rh4 88.2(2) . . ?
O15 Rh3 Rh4 88.1(2) . . ?
O16 Rh4 O18 88.9(3) . . ?
O16 Rh4 O12 176.3(4) . . ?
O18 Rh4 O12 90.3(3) . . ?
O16 Rh4 O14 91.1(3) . . ?
O18 Rh4 O14 176.0(4) . . ?
O12 Rh4 O14 89.4(3) . . ?
O16 Rh4 Rh3 88.7(3) . . ?
O18 Rh4 Rh3 88.1(3) . . ?
O12 Rh4 Rh3 87.7(3) . . ?
O14 Rh4 Rh3 87.9(3) . . ?
C1 O1 Rh1 118.8(8) . . ?
C1 O2 Rh2 116.9(8) . . ?
C15 O3 Rh1 119.0(8) . . ?
C15 O4 Rh2 120.0(9) . . ?
C16 O5 Rh1 118.1(9) . . ?
C16 O6 Rh2 119.5(8) . . ?
C14 O7 Rh1 120.0(9) . . ?
C14 O8 Rh2 119.0(9) . . ?
C5 O9 C2 121.4(10) . . ?
C7 O10 C11 123.5(10) . . ?
C23 O11 Rh3 119.2(7) . . ?
C23 O12 Rh4 121.3(9) . . ?
C31 O13 Rh3 119.1(8) . . ?
C31 O14 Rh4 118.2(7) . . ?
C44 O15 Rh3 118.5(9) . . ?
C44 O16 Rh4 118.7(7) . . ?
C24 O17 Rh3 120.4(8) . . ?
C24 O18 Rh4 120.3(8) . . ?
C35 O19 C32 116.3(10) . . ?
C39 O20 C41 116.2(9) . . ?
O2 C1 O1 127.2(12) . . ?
O2 C1 C2 117.2(13) . . ?
O1 C1 C2 115.7(13) . . ?
O9 C2 C4 111.1(10) . . ?
O9 C2 C3 103.1(10) . . ?
C4 C2 C3 111.0(10) . . ?
O9 C2 C1 111.7(10) . . ?
C4 C2 C1 111.4(11) . . ?
C3 C2 C1 108.1(10) . . ?
C10 C5 O9 116.5(12) . . ?
C10 C5 C6 121.3(12) . . ?
O9 C5 C6 122.2(12) . . ?
C5 C6 C7 116.2(14) . . ?
O10 C7 C8 117.0(12) . . ?
O10 C7 C6 123.5(14) . . ?
C8 C7 C6 119.5(14) . . ?
C9 C8 C7 119.6(14) . . ?
C8 C9 C10 122.7(16) . . ?
C5 C10 C9 119.8(15) . . ?
O10 C11 C12 111.2(13) . . ?
O10 C11 C14 112.0(12) . . ?
C12 C11 C14 112.5(13) . . ?
O10 C11 C13 105.1(12) . . ?
C12 C11 C13 109.6(12) . . ?
C14 C11 C13 106.0(11) . . ?
O8 C14 O7 123.9(12) . . ?
O8 C14 C11 118.3(14) . . ?
O7 C14 C11 117.8(14) . . ?
O4 C15 O3 124.8(11) . . ?
O4 C15 C28 117.4(13) . 2_766 ?
O3 C15 C28 117.9(13) . 2_766 ?
O6 C16 O5 126.2(11) . . ?
O6 C16 C17 119.8(14) . . ?
O5 C16 C17 113.9(14) . . ?
C18 C17 C22 120.5(12) . . ?
C18 C17 C16 123.1(15) . . ?
C22 C17 C16 116.4(14) . . ?
O22' C18 C19 115.2(16) . . ?
O22' C18 C17 125.4(15) . . ?
C19 C18 C17 119.3(15) . . ?
O23 C19 C20 124.7(13) . . ?
O23 C19 C18 112.9(14) . . ?
C20 C19 C18 122.4(14) . . ?
C19 C20 C21 119.1(12) . . ?
C19 C20 C23 122.3(13) . . ?
C21 C20 C23 118.6(13) . . ?
O23' C21 C20 128.7(14) . . ?
O23' C21 C22 109.8(16) . . ?
C20 C21 C22 121.4(14) . . ?
O22 C22 C21 116.4(15) . . ?
O22 C22 C17 126.3(13) . . ?
C21 C22 C17 117.1(14) . . ?
O12 C23 O11 123.5(11) . . ?
O12 C23 C20 119.8(13) . . ?
O11 C23 C20 116.7(12) . . ?
O18 C24 O17 123.4(11) . . ?
O18 C24 C25 118.4(13) . . ?
O17 C24 C25 118.1(12) . . ?
C30 C25 C26 121.3(12) . . ?
C30 C25 C24 119.5(13) . . ?
C26 C25 C24 119.2(13) . . ?
O24' C26 C27 114.6(14) . . ?
O24' C26 C25 126.8(14) . . ?
C27 C26 C25 118.7(13) . . ?
C26 C27 O21 112.6(13) . . ?
C26 C27 C28 121.7(12) . . ?
O21 C27 C28 125.6(12) . . ?
C27 C28 C29 119.0(12) . . ?
C27 C28 C15 120.6(13) . 2_766 ?
C29 C28 C15 120.2(14) . 2_766 ?
O21' C29 C28 124.5(15) . . ?
O21' C29 C30 114.1(15) . . ?
C28 C29 C30 121.3(14) . . ?
O24 C30 C25 125.9(13) . . ?
O24 C30 C29 115.9(14) . . ?
C25 C30 C29 118.1(14) . . ?
O13 C31 O14 126.3(10) . . ?
O13 C31 C32 116.4(12) . . ?
O14 C31 C32 117.3(11) . . ?
O19 C32 C34 104.3(10) . . ?
O19 C32 C33 111.8(10) . . ?
C34 C32 C33 111.9(11) . . ?
O19 C32 C31 109.5(9) . . ?
C34 C32 C31 108.4(10) . . ?
C33 C32 C31 110.7(11) . . ?
C40 C35 O19 117.9(12) . . ?
C40 C35 C36 120.8(13) . . ?
O19 C35 C36 121.3(12) . . ?
C37 C36 C35 119.4(14) . . ?
C36 C37 C38 120.5(13) . . ?
C39 C38 C37 119.3(12) . . ?
C38 C39 C40 120.8(13) . . ?
C38 C39 O20 120.6(11) . . ?
C40 C39 O20 118.6(11) . . ?
C35 C40 C39 119.1(12) . . ?
O20 C41 C42 110.3(10) . . ?
O20 C41 C43 102.5(11) . . ?
C42 C41 C43 113.8(12) . . ?
O20 C41 C44 106.8(10) . . ?
C42 C41 C44 113.9(12) . . ?
C43 C41 C44 108.7(11) . . ?
O15 C44 O16 126.0(11) . . ?
O15 C44 C41 116.3(14) . . ?
O16 C44 C41 117.7(11) . . ?
C100 O100 C110 28(3) . . ?
C101 C100 O100 109.8(15) . . ?
C111 C110 O100 109(3) . . ?
C310 O300 C300 92(2) . . ?
C301 C300 O300 119(2) . . ?
C311 C310 O300 107.6(15) . . ?
C410 O400 C400 68(3) . . ?
C401 C400 O400 112(2) . . ?
C411 C410 O400 111(2) . . ?
C501 C500 O500 113(2) . . ?
C601 C600 O600 102(2) . . ?
C701 C700 O700 109(3) . . ?
O200 C201 O201 121.1(14) . . ?
O200 C201 C200 125.2(15) . . ?
O201 C201 C200 113.7(14) . . ?
C201 O201 C202 117(2) . . ?
C201 O201 C212 114.9(14) . . ?
C202 O201 C212 28.1(19) . . ?
O201 C202 C203 98(2) . . ?
O201 C212 C213 99.3(17) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 O1 2.013(7) . ?
Rh1 O7 2.022(9) . ?
Rh1 O3 2.029(8) . ?
Rh1 O5 2.038(8) . ?
Rh1 Rh2 2.3833(19) . ?
Rh2 O4 2.026(8) . ?
Rh2 O6 2.033(8) . ?
Rh2 O8 2.035(8) . ?
Rh2 O2 2.055(7) . ?
Rh3 O17 2.022(8) . ?
Rh3 O13 2.023(7) . ?
Rh3 O11 2.038(7) . ?
Rh3 O15 2.041(7) . ?
Rh3 Rh4 2.3822(18) . ?
Rh4 O16 2.010(8) . ?
Rh4 O18 2.023(8) . ?
Rh4 O12 2.029(8) . ?
Rh4 O14 2.042(8) . ?
O1 C1 1.268(16) . ?
O2 C1 1.249(16) . ?
O3 C15 1.280(16) . ?
O4 C15 1.250(15) . ?
O5 C16 1.278(17) . ?
O6 C16 1.243(17) . ?
O7 C14 1.277(17) . ?
O8 C14 1.271(16) . ?
O9 C5 1.388(14) . ?
O9 C2 1.442(15) . ?
O10 C7 1.348(16) . ?
O10 C11 1.414(18) . ?
O11 C23 1.294(15) . ?
O12 C23 1.245(16) . ?
O13 C31 1.257(14) . ?
O14 C31 1.262(14) . ?
O15 C44 1.258(15) . ?
O16 C44 1.286(16) . ?
O17 C24 1.276(15) . ?
O18 C24 1.262(15) . ?
O19 C35 1.387(14) . ?
O19 C32 1.450(13) . ?
O20 C39 1.398(14) . ?
O20 C41 1.480(14) . ?
O21 C27 1.369(18) . ?
O22 C22 1.32(2) . ?
O21' C29 1.37(3) . ?
O22' C18 1.33(2) . ?
O23 C19 1.34(2) . ?
O24 C30 1.35(2) . ?
O23' C21 1.36(2) . ?
O24' C26 1.34(2) . ?
C1 C2 1.550(16) . ?
C2 C4 1.515(17) . ?
C2 C3 1.527(16) . ?
C5 C10 1.333(18) . ?
C5 C6 1.410(18) . ?
C6 C7 1.438(17) . ?
C7 C8 1.36(2) . ?
C8 C9 1.35(2) . ?
C9 C10 1.35(2) . ?
C11 C12 1.52(2) . ?
C11 C14 1.550(18) . ?
C11 C13 1.553(18) . ?
C15 C28 1.490(16) 2_766 ?
C16 C17 1.505(16) . ?
C17 C18 1.384(19) . ?
C17 C22 1.42(2) . ?
C18 C19 1.372(17) . ?
C19 C20 1.364(18) . ?
C20 C21 1.380(19) . ?
C20 C23 1.489(16) . ?
C21 C22 1.414(17) . ?
C24 C25 1.515(17) . ?
C25 C30 1.376(19) . ?
C25 C26 1.406(18) . ?
C26 C27 1.362(16) . ?
C27 C28 1.376(17) . ?
C28 C29 1.385(18) . ?
C28 C15 1.490(16) 2_766 ?
C29 C30 1.392(18) . ?
C31 C32 1.565(15) . ?
C32 C34 1.495(17) . ?
C32 C33 1.539(18) . ?
C35 C40 1.380(16) . ?
C35 C36 1.394(18) . ?
C36 C37 1.384(19) . ?
C37 C38 1.392(18) . ?
C38 C39 1.382(17) . ?
C39 C40 1.396(16) . ?
C41 C42 1.489(18) . ?
C41 C43 1.523(18) . ?
C41 C44 1.564(16) . ?
O100 C100 1.504(15) . ?
O100 C110 1.55(2) . ?
C100 C101 1.444(19) . ?
C110 C111 1.47(2) . ?
O300 C310 1.550(16) . ?
O300 C300 1.55(2) . ?
C300 C301 1.49(2) . ?
C310 C311 1.439(19) . ?
O400 C410 1.56(2) . ?
O400 C400 1.564(19) . ?
C400 C401 1.48(2) . ?
C410 C411 1.48(2) . ?
O500 C500 1.550(19) . ?
C500 C501 1.45(2) . ?
O600 C600 1.592(19) . ?
C600 C601 1.48(2) . ?
O700 C700 1.55(2) . ?
C700 C701 1.48(2) . ?
O200 C201 1.209(16) . ?
C200 C201 1.463(19) . ?
C201 O201 1.337(17) . ?
O201 C202 1.51(2) . ?
O201 C212 1.54(2) . ?
C202 C203 1.59(3) . ?
C212 C213 1.58(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O21 H21 O4 0.83 1.91 2.589(16) 138.9 2_766
O22 H22 O6 0.83 1.90 2.548(17) 133.6 .
O21' H21' O3 0.83 1.97 2.57(2) 128.2 2_766
O22' H22' O5 0.83 2.02 2.60(2) 126.4 .
O23 H23 O11 0.83 1.87 2.586(16) 144.1 .
O24 H24 O18 0.83 1.91 2.590(19) 138.8 .
O24' H24' O800 0.83 2.61 2.78(3) 92.9 2_665
O300 H300 O800 0.83 2.06 2.821(16) 151.9 2_665
O400 H400 O800 0.83 2.20 2.943(17) 148.3 2_565
O18 H41A O400 1.32 2.10 3.187(13) 136.4 .
O500 H500 O700 0.83 2.07 2.68(5) 129.9 .
O600 H600 O23' 0.83 2.61 3.17(4) 125.7 1_655
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
O1 Rh1 Rh2 O4 -91.0(3) . . . . ?
O7 Rh1 Rh2 O4 -176.9(3) . . . . ?
O3 Rh1 Rh2 O4 -0.2(3) . . . . ?
O5 Rh1 Rh2 O4 89.8(3) . . . . ?
O1 Rh1 Rh2 O6 178.9(3) . . . . ?
O7 Rh1 Rh2 O6 92.9(3) . . . . ?
O3 Rh1 Rh2 O6 -90.3(3) . . . . ?
O5 Rh1 Rh2 O6 -0.3(4) . . . . ?
O1 Rh1 Rh2 O8 87.6(3) . . . . ?
O7 Rh1 Rh2 O8 1.6(3) . . . . ?
O3 Rh1 Rh2 O8 178.4(3) . . . . ?
O5 Rh1 Rh2 O8 -91.6(3) . . . . ?
O1 Rh1 Rh2 O2 -2.1(3) . . . . ?
O7 Rh1 Rh2 O2 -88.1(3) . . . . ?
O3 Rh1 Rh2 O2 88.7(3) . . . . ?
O5 Rh1 Rh2 O2 178.7(3) . . . . ?
O17 Rh3 Rh4 O16 -90.2(3) . . . . ?
O13 Rh3 Rh4 O16 89.6(3) . . . . ?
O11 Rh3 Rh4 O16 -179.6(3) . . . . ?
O15 Rh3 Rh4 O16 0.7(3) . . . . ?
O17 Rh3 Rh4 O18 -1.2(3) . . . . ?
O13 Rh3 Rh4 O18 178.6(3) . . . . ?
O11 Rh3 Rh4 O18 -90.7(3) . . . . ?
O15 Rh3 Rh4 O18 89.7(3) . . . . ?
O17 Rh3 Rh4 O12 89.1(3) . . . . ?
O13 Rh3 Rh4 O12 -91.1(3) . . . . ?
O11 Rh3 Rh4 O12 -0.3(3) . . . . ?
O15 Rh3 Rh4 O12 -180.0(3) . . . . ?
O17 Rh3 Rh4 O14 178.7(3) . . . . ?
O13 Rh3 Rh4 O14 -1.6(3) . . . . ?
O11 Rh3 Rh4 O14 89.2(3) . . . . ?
O15 Rh3 Rh4 O14 -90.5(3) . . . . ?
O7 Rh1 O1 C1 86.0(9) . . . . ?
O3 Rh1 O1 C1 -90.1(9) . . . . ?
O5 Rh1 O1 C1 10(6) . . . . ?
Rh2 Rh1 O1 C1 -2.1(8) . . . . ?
O4 Rh2 O2 C1 95.0(8) . . . . ?
O6 Rh2 O2 C1 22(5) . . . . ?
O8 Rh2 O2 C1 -81.2(8) . . . . ?
Rh1 Rh2 O2 C1 7.0(8) . . . . ?
O1 Rh1 O3 C15 85.5(8) . . . . ?
O7 Rh1 O3 C15 36(4) . . . . ?
O5 Rh1 O3 C15 -90.9(8) . . . . ?
Rh2 Rh1 O3 C15 -2.7(8) . . . . ?
O6 Rh2 O4 C15 91.1(9) . . . . ?
O8 Rh2 O4 C15 -18(5) . . . . ?
O2 Rh2 O4 C15 -85.0(9) . . . . ?
Rh1 Rh2 O4 C15 3.2(8) . . . . ?
O1 Rh1 O5 C16 -13(6) . . . . ?
O7 Rh1 O5 C16 -88.2(9) . . . . ?
O3 Rh1 O5 C16 87.7(9) . . . . ?
Rh2 Rh1 O5 C16 -0.4(8) . . . . ?
O4 Rh2 O6 C16 -86.8(9) . . . . ?
O8 Rh2 O6 C16 89.4(10) . . . . ?
O2 Rh2 O6 C16 -13(5) . . . . ?
Rh1 Rh2 O6 C16 1.2(9) . . . . ?
O1 Rh1 O7 C14 -85.4(9) . . . . ?
O3 Rh1 O7 C14 -36(4) . . . . ?
O5 Rh1 O7 C14 91.1(9) . . . . ?
Rh2 Rh1 O7 C14 2.9(9) . . . . ?
O4 Rh2 O8 C14 14(5) . . . . ?
O6 Rh2 O8 C14 -94.7(9) . . . . ?
O2 Rh2 O8 C14 81.4(9) . . . . ?
Rh1 Rh2 O8 C14 -6.8(8) . . . . ?
O17 Rh3 O11 C23 -86.1(8) . . . . ?
O13 Rh3 O11 C23 89.8(8) . . . . ?
O15 Rh3 O11 C23 7(5) . . . . ?
Rh4 Rh3 O11 C23 1.6(8) . . . . ?
O16 Rh4 O12 C23 10(5) . . . . ?
O18 Rh4 O12 C23 87.2(9) . . . . ?
O14 Rh4 O12 C23 -88.9(9) . . . . ?
Rh3 Rh4 O12 C23 -0.9(9) . . . . ?
O17 Rh3 O13 C31 2(5) . . . . ?
O11 Rh3 O13 C31 -89.1(8) . . . . ?
O15 Rh3 O13 C31 87.1(8) . . . . ?
Rh4 Rh3 O13 C31 -1.0(8) . . . . ?
O16 Rh4 O14 C31 -84.0(8) . . . . ?
O18 Rh4 O14 C31 6(5) . . . . ?
O12 Rh4 O14 C31 92.4(8) . . . . ?
Rh3 Rh4 O14 C31 4.6(8) . . . . ?
O17 Rh3 O15 C44 88.7(8) . . . . ?
O13 Rh3 O15 C44 -87.3(8) . . . . ?
O11 Rh3 O15 C44 -4(5) . . . . ?
Rh4 Rh3 O15 C44 1.0(8) . . . . ?
O18 Rh4 O16 C44 -90.7(8) . . . . ?
O12 Rh4 O16 C44 -14(5) . . . . ?
O14 Rh4 O16 C44 85.3(8) . . . . ?
Rh3 Rh4 O16 C44 -2.6(8) . . . . ?
O13 Rh3 O17 C24 -1(5) . . . . ?
O11 Rh3 O17 C24 90.4(8) . . . . ?
O15 Rh3 O17 C24 -85.9(8) . . . . ?
Rh4 Rh3 O17 C24 2.2(8) . . . . ?
O16 Rh4 O18 C24 89.5(9) . . . . ?
O12 Rh4 O18 C24 -86.9(9) . . . . ?
O14 Rh4 O18 C24 -1(5) . . . . ?
Rh3 Rh4 O18 C24 0.8(8) . . . . ?
Rh2 O2 C1 O1 -11.5(15) . . . . ?
Rh2 O2 C1 C2 170.2(7) . . . . ?
Rh1 O1 C1 O2 9.1(15) . . . . ?
Rh1 O1 C1 C2 -172.6(7) . . . . ?
C5 O9 C2 C4 68.6(13) . . . . ?
C5 O9 C2 C3 -172.4(10) . . . . ?
C5 O9 C2 C1 -56.5(15) . . . . ?
O2 C1 C2 O9 -29.8(14) . . . . ?
O1 C1 C2 O9 151.7(10) . . . . ?
O2 C1 C2 C4 -154.8(11) . . . . ?
O1 C1 C2 C4 26.7(14) . . . . ?
O2 C1 C2 C3 83.0(13) . . . . ?
O1 C1 C2 C3 -95.6(13) . . . . ?
C2 O9 C5 C10 -171.4(12) . . . . ?
C2 O9 C5 C6 9.0(18) . . . . ?
C10 C5 C6 C7 -11(2) . . . . ?
O9 C5 C6 C7 169.0(12) . . . . ?
C11 O10 C7 C8 171.4(13) . . . . ?
C11 O10 C7 C6 -8(2) . . . . ?
C5 C6 C7 O10 -170.4(13) . . . . ?
C5 C6 C7 C8 10(2) . . . . ?
O10 C7 C8 C9 174.7(15) . . . . ?
C6 C7 C8 C9 -6(2) . . . . ?
C7 C8 C9 C10 1(3) . . . . ?
O9 C5 C10 C9 -173.0(15) . . . . ?
C6 C5 C10 C9 7(3) . . . . ?
C8 C9 C10 C5 -2(3) . . . . ?
C7 O10 C11 C12 -70.3(15) . . . . ?
C7 O10 C11 C14 56.6(17) . . . . ?
C7 O10 C11 C13 171.3(12) . . . . ?
Rh2 O8 C14 O7 11.3(15) . . . . ?
Rh2 O8 C14 C11 -167.2(8) . . . . ?
Rh1 O7 C14 O8 -9.4(16) . . . . ?
Rh1 O7 C14 C11 169.1(8) . . . . ?
O10 C11 C14 O8 29.1(15) . . . . ?
C12 C11 C14 O8 155.3(13) . . . . ?
C13 C11 C14 O8 -85.0(15) . . . . ?
O10 C11 C14 O7 -149.5(11) . . . . ?
C12 C11 C14 O7 -23.4(17) . . . . ?
C13 C11 C14 O7 96.4(14) . . . . ?
Rh2 O4 C15 O3 -6.5(15) . . . . ?
Rh2 O4 C15 C28 173.2(7) . . . 2_766 ?
Rh1 O3 C15 O4 6.2(15) . . . . ?
Rh1 O3 C15 C28 -173.5(7) . . . 2_766 ?
Rh2 O6 C16 O5 -1.9(17) . . . . ?
Rh2 O6 C16 C17 174.0(8) . . . . ?
Rh1 O5 C16 O6 1.5(16) . . . . ?
Rh1 O5 C16 C17 -174.6(7) . . . . ?
O6 C16 C17 C18 -177.8(12) . . . . ?
O5 C16 C17 C18 -1.4(17) . . . . ?
O6 C16 C17 C22 2.3(17) . . . . ?
O5 C16 C17 C22 178.6(11) . . . . ?
C22 C17 C18 O22' -179.7(19) . . . . ?
C16 C17 C18 O22' 0(2) . . . . ?
C22 C17 C18 C19 -3.3(18) . . . . ?
C16 C17 C18 C19 176.8(11) . . . . ?
O22' C18 C19 O23 -2(2) . . . . ?
C17 C18 C19 O23 -179.1(13) . . . . ?
O22' C18 C19 C20 177.7(17) . . . . ?
C17 C18 C19 C20 1.0(19) . . . . ?
O23 C19 C20 C21 -177.6(15) . . . . ?
C18 C19 C20 C21 2.2(19) . . . . ?
O23 C19 C20 C23 2(2) . . . . ?
C18 C19 C20 C23 -178.7(11) . . . . ?
C19 C20 C21 O23' 173(2) . . . . ?
C23 C20 C21 O23' -7(3) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
C23 C20 C21 C22 177.7(13) . . . . ?
O23' C21 C22 O22 9(2) . . . . ?
C20 C21 C22 O22 -174.6(17) . . . . ?
O23' C21 C22 C17 -175.6(16) . . . . ?
C20 C21 C22 C17 1(2) . . . . ?
C18 C17 C22 O22 177.3(19) . . . . ?
C16 C17 C22 O22 -3(2) . . . . ?
C18 C17 C22 C21 2.4(19) . . . . ?
C16 C17 C22 C21 -177.7(12) . . . . ?
Rh4 O12 C23 O11 2.5(16) . . . . ?
Rh4 O12 C23 C20 -175.9(8) . . . . ?
Rh3 O11 C23 O12 -2.8(15) . . . . ?
Rh3 O11 C23 C20 175.6(8) . . . . ?
C19 C20 C23 O12 179.5(12) . . . . ?
C21 C20 C23 O12 -1.4(18) . . . . ?
C19 C20 C23 O11 1.0(17) . . . . ?
C21 C20 C23 O11 -179.9(12) . . . . ?
Rh4 O18 C24 O17 0.7(15) . . . . ?
Rh4 O18 C24 C25 -177.7(7) . . . . ?
Rh3 O17 C24 O18 -2.2(15) . . . . ?
Rh3 O17 C24 C25 176.1(7) . . . . ?
O18 C24 C25 C30 -2.4(17) . . . . ?
O17 C24 C25 C30 179.2(11) . . . . ?
O18 C24 C25 C26 179.2(11) . . . . ?
O17 C24 C25 C26 0.8(16) . . . . ?
C30 C25 C26 O24' -178.7(16) . . . . ?
C24 C25 C26 O24' -0.3(19) . . . . ?
C30 C25 C26 C27 2.8(17) . . . . ?
C24 C25 C26 C27 -178.9(10) . . . . ?
O24' C26 C27 O21 3.3(18) . . . . ?
C25 C26 C27 O21 -177.9(12) . . . . ?
O24' C26 C27 C28 179.8(14) . . . . ?
C25 C26 C27 C28 -1.5(17) . . . . ?
C26 C27 C28 C29 0.8(17) . . . . ?
O21 C27 C28 C29 176.8(14) . . . . ?
C26 C27 C28 C15 176.3(10) . . . 2_766 ?
O21 C27 C28 C15 -7.7(18) . . . 2_766 ?
C27 C28 C29 O21' -176.9(17) . . . . ?
C15 C28 C29 O21' 8(2) 2_766 . . . ?
C27 C28 C29 C30 -1.4(18) . . . . ?
C15 C28 C29 C30 -176.9(11) 2_766 . . . ?
C26 C25 C30 O24 179.7(16) . . . . ?
C24 C25 C30 O24 1(2) . . . . ?
C26 C25 C30 C29 -3.3(18) . . . . ?
C24 C25 C30 C29 178.3(11) . . . . ?
O21' C29 C30 O24 -4(2) . . . . ?
C28 C29 C30 O24 179.9(15) . . . . ?
O21' C29 C30 C25 178.6(16) . . . . ?
C28 C29 C30 C25 2.7(19) . . . . ?
Rh3 O13 C31 O14 5.3(15) . . . . ?
Rh3 O13 C31 C32 -176.0(7) . . . . ?
Rh4 O14 C31 O13 -7.2(15) . . . . ?
Rh4 O14 C31 C32 174.2(7) . . . . ?
C35 O19 C32 C34 -179.7(11) . . . . ?
C35 O19 C32 C33 59.2(13) . . . . ?
C35 O19 C32 C31 -63.9(14) . . . . ?
O13 C31 C32 O19 130.1(11) . . . . ?
O14 C31 C32 O19 -51.1(14) . . . . ?
O13 C31 C32 C34 -116.7(12) . . . . ?
O14 C31 C32 C34 62.1(14) . . . . ?
O13 C31 C32 C33 6.4(14) . . . . ?
O14 C31 C32 C33 -174.8(10) . . . . ?
C32 O19 C35 C40 82.8(15) . . . . ?
C32 O19 C35 C36 -98.0(14) . . . . ?
C40 C35 C36 C37 1(2) . . . . ?
O19 C35 C36 C37 -178.0(12) . . . . ?
C35 C36 C37 C38 -4(2) . . . . ?
C36 C37 C38 C39 4(2) . . . . ?
C37 C38 C39 C40 -3(2) . . . . ?
C37 C38 C39 O20 178.7(11) . . . . ?
C41 O20 C39 C38 95.0(13) . . . . ?
C41 O20 C39 C40 -83.8(14) . . . . ?
O19 C35 C40 C39 179.8(11) . . . . ?
C36 C35 C40 C39 0.6(19) . . . . ?
C38 C39 C40 C35 0.1(19) . . . . ?
O20 C39 C40 C35 178.9(10) . . . . ?
C39 O20 C41 C42 -59.7(13) . . . . ?
C39 O20 C41 C43 178.8(10) . . . . ?
C39 O20 C41 C44 64.6(14) . . . . ?
Rh3 O15 C44 O16 -3.5(15) . . . . ?
Rh3 O15 C44 C41 178.5(7) . . . . ?
Rh4 O16 C44 O15 4.4(15) . . . . ?
Rh4 O16 C44 C41 -177.7(7) . . . . ?
O20 C41 C44 O15 -131.4(11) . . . . ?
C42 C41 C44 O15 -9.4(15) . . . . ?
C43 C41 C44 O15 118.6(13) . . . . ?
O20 C41 C44 O16 50.5(14) . . . . ?
C42 C41 C44 O16 172.5(10) . . . . ?
C43 C41 C44 O16 -59.5(14) . . . . ?
C110 O100 C100 C101 -140(10) . . . . ?
C100 O100 C110 C111 -17(7) . . . . ?
C310 O300 C300 C301 -148(5) . . . . ?
C300 O300 C310 C311 -33(3) . . . . ?
C410 O400 C400 C401 -34(4) . . . . ?
C400 O400 C410 C411 85(6) . . . . ?
O200 C201 O201 C202 -17(3) . . . . ?
C200 C201 O201 C202 162(3) . . . . ?
O200 C201 O201 C212 14(2) . . . . ?
C200 C201 O201 C212 -166.7(17) . . . . ?
C201 O201 C202 C203 135(4) . . . . ?
C212 O201 C202 C203 43(4) . . . . ?
C201 O201 C212 C213 -174(2) . . . . ?
C202 O201 C212 C213 -72(4) . . . . ?
