#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:15:45 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/65/4036517.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_4036517
loop_
_publ_author_name
'Zhao, Lili'
'Zhang, Hongyang'
'Wang, Yuanhua'
_publ_section_title
;
 Dirhodium(II)-Catalyzed Sulfide Oxygenations: Catalyst Removal by
 Coprecipitation with Sulfoxides.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              129
_journal_page_last               136
_journal_paper_doi               10.1021/acs.joc.5b02400
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C24 H30 O6 Rh S, C8 H10 O2 S'
_chemical_formula_sum            'C32 H40 O8 Rh S2'
_chemical_formula_weight         719.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                113.6311(18)
_cell_angle_beta                 98.7999(18)
_cell_angle_gamma                106.7696(18)
_cell_formula_units_Z            2
_cell_length_a                   11.4979(3)
_cell_length_b                   11.6390(2)
_cell_length_c                   14.4566(3)
_cell_measurement_reflns_used    7924
_cell_measurement_temperature    208.26(10)
_cell_measurement_theta_max      28.9920
_cell_measurement_theta_min      3.7130
_cell_volume                     1615.50(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      208.26(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   83.00   1.0000   15.4400
omega____ theta____ kappa____ phi______ frames
    -       15.5694   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -54.00   85.00   1.0000   15.4400
omega____ theta____ kappa____ phi______ frames
    -       15.5694    0.0000  -30.0000 139

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   83.00   1.0000   15.4400
omega____ theta____ kappa____ phi______ frames
    -       15.5694   77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   55.00   1.0000   15.4400
omega____ theta____ kappa____ phi______ frames
    -       15.5694  -99.0000   30.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega   -3.00   85.00   1.0000   15.4400
omega____ theta____ kappa____ phi______ frames
    -       15.5694   38.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega  -63.00  -38.00   1.0000   15.4400
omega____ theta____ kappa____ phi______ frames
    -      -16.5069  112.0000  171.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0626275000
_diffrn_orient_matrix_UB_12      0.0190633000
_diffrn_orient_matrix_UB_13      0.0317031000
_diffrn_orient_matrix_UB_21      0.0215326000
_diffrn_orient_matrix_UB_22      -0.0122472000
_diffrn_orient_matrix_UB_23      -0.0451630000
_diffrn_orient_matrix_UB_31      0.0139630000
_diffrn_orient_matrix_UB_32      0.0684697000
_diffrn_orient_matrix_UB_33      0.0109634000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16561
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.344
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description
;
;
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0274P)²+1.4867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5800
_reflns_number_total             6506
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo5b02400_si_003.cif
_cod_data_source_block           wyh-zll-201
_cod_original_cell_volume        1615.49(6)
_cod_database_code               4036517
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 98.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00M(H00d,H00f), C00P(H00g,H00j)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00I(H00I), C00O(H00O), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00Z(H00Z), C014(H014), C015(H015), C016(H016)
2.c Idealised Me refined as rotating group:
 C00G(H00a,H00b,H00c), C00W(H00k,H00l,H00m), C00Y(H00n,H00p,H00q), C010(H01a,
 H01b,H01c), C011(H01d,H01e,H01f), C012(H01g,H01h,H01i), C013(H01j,H01k,H01l),
 C017(H01m,H01n,H01o)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-05-13
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Rh01 Rh 0.54254(2) 0.57059(2) 0.96246(2) 0.01454(7) Uani 1 1 d .
S002 S 0.52815(6) 0.65271(7) 0.77663(5) 0.02338(15) Uani 1 1 d .
S003 S -0.02814(7) 0.39003(7) 0.35823(5) 0.02787(16) Uani 1 1 d .
O004 O 0.61784(16) 0.43432(16) 0.88556(13) 0.0183(4) Uani 1 1 d .
O005 O 0.29446(16) 0.33057(16) 0.91232(13) 0.0181(4) Uani 1 1 d .
O006 O 0.37452(16) 0.46655(17) 0.84287(13) 0.0186(4) Uani 1 1 d .
O007 O 0.53477(16) 0.29933(16) 0.95526(13) 0.0184(4) Uani 1 1 d .
O008 O 0.61937(18) 0.70182(18) 0.88479(14) 0.0229(4) Uani 1 1 d .
O009 O 0.0744(2) 0.52993(19) 0.41236(15) 0.0348(5) Uani 1 1 d .
O00A O 0.4407(2) 0.6387(2) 0.57287(16) 0.0394(6) Uani 1 1 d .
O00B O -0.1827(2) 0.1149(2) 0.19454(17) 0.0397(5) Uani 1 1 d .
C00C C 0.5984(2) 0.3294(2) 0.89828(19) 0.0181(5) Uani 1 1 d .
C00D C 0.2872(2) 0.3695(2) 0.84252(19) 0.0179(5) Uani 1 1 d .
C00E C 0.7474(3) 0.8274(2) 0.7770(2) 0.0213(5) Uani 1 1 d .
H00E H 0.7841 0.8356 0.8425 0.026 Uiso 1 1 calc R
C00F C 0.6573(3) 0.2314(3) 0.8390(2) 0.0236(6) Uani 1 1 d .
C00G C 0.1049(3) 0.4012(3) 0.7561(2) 0.0324(7) Uani 1 1 d .
H00A H 0.0853 0.4339 0.8218 0.049 Uiso 1 1 calc GR
H00B H 0.0279 0.3586 0.6979 0.049 Uiso 1 1 calc GR
H00C H 0.1638 0.4760 0.7529 0.049 Uiso 1 1 calc GR
C00H C 0.7641(3) 0.8815(3) 0.6349(2) 0.0292(6) Uani 1 1 d .
H00H H 0.8125 0.9295 0.6064 0.035 Uiso 1 1 calc R
C00I C 0.8195(3) 0.8973(3) 0.7336(2) 0.0258(6) Uani 1 1 d .
H00I H 0.9046 0.9545 0.7705 0.031 Uiso 1 1 calc R
C00J C 0.6198(3) 0.7450(3) 0.7217(2) 0.0227(6) Uani 1 1 d .
C00K C 0.1649(2) 0.2971(3) 0.7494(2) 0.0216(6) Uani 1 1 d .
C00L C 0.4720(3) 0.1274(3) 0.6678(2) 0.0280(6) Uani 1 1 d .
C00M C 0.1991(3) 0.2475(3) 0.6440(2) 0.0254(6) Uani 1 1 d .
H00D H 0.1209 0.2005 0.5851 0.030 Uiso 1 1 calc R
H00F H 0.2509 0.3262 0.6397 0.030 Uiso 1 1 calc R
C00N C 0.5651(3) 0.7255(3) 0.6206(2) 0.0255(6) Uani 1 1 d .
C00O C 0.6383(3) 0.7958(3) 0.5779(2) 0.0275(6) Uani 1 1 d .
H00O H 0.6029 0.7854 0.5113 0.033 Uiso 1 1 calc R
C00P C 0.6147(3) 0.1914(3) 0.7193(2) 0.0270(6) Uani 1 1 d .
H00G H 0.6490 0.2722 0.7113 0.032 Uiso 1 1 calc R
H00J H 0.6515 0.1283 0.6820 0.032 Uiso 1 1 calc R
C00Q C 0.2699(3) 0.1538(3) 0.6317(2) 0.0252(6) Uani 1 1 d .
C00R C -0.0105(3) 0.3096(3) 0.2290(2) 0.0247(6) Uani 1 1 d .
C00S C 0.0808(3) 0.3806(3) 0.1999(2) 0.0287(6) Uani 1 1 d .
H00S H 0.1361 0.4693 0.2484 0.034 Uiso 1 1 calc R
C00T C 0.4021(3) 0.2084(3) 0.67385(19) 0.0235(6) Uani 1 1 d .
H00T H 0.4453 0.3023 0.7073 0.028 Uiso 1 1 calc R
C00U C 0.4058(3) -0.0143(3) 0.6139(2) 0.0377(7) Uani 1 1 d .
H00U H 0.4504 -0.0708 0.6078 0.045 Uiso 1 1 calc R
C00V C 0.0915(3) 0.3212(3) 0.0986(2) 0.0351(7) Uani 1 1 d .
H00V H 0.1538 0.3691 0.0788 0.042 Uiso 1 1 calc R
C00W C 0.0710(3) 0.1784(3) 0.7542(2) 0.0283(6) Uani 1 1 d .
H00K H 0.1084 0.1135 0.7503 0.042 Uiso 1 1 calc GR
H00L H -0.0057 0.1358 0.6956 0.042 Uiso 1 1 calc GR
H00M H 0.0509 0.2112 0.8196 0.042 Uiso 1 1 calc GR
C00X C -0.0962(3) 0.1767(3) 0.1567(2) 0.0300(6) Uani 1 1 d .
C00Y C 0.3848(3) 0.6073(3) 0.4650(2) 0.0427(8) Uani 1 1 d .
H00N H 0.4336 0.5703 0.4219 0.064 Uiso 1 1 calc GR
H00P H 0.3849 0.6887 0.4629 0.064 Uiso 1 1 calc GR
H00Q H 0.2987 0.5419 0.4385 0.064 Uiso 1 1 calc GR
C00Z C 0.2065(3) 0.0123(3) 0.5789(2) 0.0334(7) Uani 1 1 d .
H00Z H 0.1182 -0.0265 0.5495 0.040 Uiso 1 1 calc R
C010 C 0.8034(3) 0.3069(3) 0.8829(2) 0.0312(7) Uani 1 1 d .
H01A H 0.8275 0.3857 0.8723 0.047 Uiso 1 1 calc GR
H01B H 0.8429 0.2476 0.8465 0.047 Uiso 1 1 calc GR
H01C H 0.8309 0.3345 0.9574 0.047 Uiso 1 1 calc GR
C011 C 0.6202(3) 0.1056(3) 0.8548(2) 0.0326(7) Uani 1 1 d .
H01D H 0.6482 0.1324 0.9291 0.049 Uiso 1 1 calc GR
H01E H 0.6598 0.0470 0.8177 0.049 Uiso 1 1 calc GR
H01F H 0.5292 0.0582 0.8276 0.049 Uiso 1 1 calc GR
C012 C 0.4208(3) 0.7374(3) 0.8029(2) 0.0335(7) Uani 1 1 d .
H01G H 0.3706 0.7058 0.8415 0.050 Uiso 1 1 calc GR
H01H H 0.3656 0.7182 0.7371 0.050 Uiso 1 1 calc GR
H01I H 0.4686 0.8336 0.8442 0.050 Uiso 1 1 calc GR
C013 C 0.0295(4) 0.2963(3) 0.4131(2) 0.0399(8) Uani 1 1 d .
H01J H 0.1163 0.3118 0.4136 0.060 Uiso 1 1 calc GR
H01K H -0.0223 0.2010 0.3708 0.060 Uiso 1 1 calc GR
H01L H 0.0253 0.3258 0.4844 0.060 Uiso 1 1 calc GR
C014 C 0.2746(3) -0.0702(3) 0.5700(3) 0.0416(8) Uani 1 1 d .
H014 H 0.2316 -0.1642 0.5340 0.050 Uiso 1 1 calc R
C015 C -0.0859(3) 0.1181(3) 0.0560(2) 0.0363(7) Uani 1 1 d .
H015 H -0.1420 0.0302 0.0068 0.044 Uiso 1 1 calc R
C016 C 0.0085(3) 0.1908(3) 0.0283(2) 0.0394(8) Uani 1 1 d .
H016 H 0.0155 0.1501 -0.0395 0.047 Uiso 1 1 calc R
C017 C -0.2723(3) -0.0209(3) 0.1238(3) 0.0517(10) Uani 1 1 d .
H01M H -0.3268 -0.0213 0.0662 0.078 Uiso 1 1 calc GR
H01N H -0.3231 -0.0543 0.1614 0.078 Uiso 1 1 calc GR
H01O H -0.2272 -0.0783 0.0964 0.078 Uiso 1 1 calc GR
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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O004 Rh01 Rh01 88.08(5) . 2_667
O004 Rh01 O008 91.48(7) . .
O005 Rh01 Rh01 88.75(5) 2_667 2_667
O005 Rh01 O004 88.65(7) 2_667 .
O005 Rh01 O008 93.08(6) 2_667 .
O006 Rh01 Rh01 87.69(5) . 2_667
O006 Rh01 O004 92.07(7) . .
O006 Rh01 O005 176.34(6) . 2_667
O006 Rh01 O007 88.57(7) . 2_667
O006 Rh01 O008 90.49(6) . .
O007 Rh01 Rh01 88.48(5) 2_667 2_667
O007 Rh01 O004 176.47(6) 2_667 .
O007 Rh01 O005 90.50(7) 2_667 2_667
O007 Rh01 O008 91.99(7) 2_667 .
O008 Rh01 Rh01 178.10(5) . 2_667
O008 S002 C00J 103.60(11) . .
O008 S002 C012 105.02(13) . .
C00J S002 C012 99.41(13) . .
O009 S003 C00R 105.05(12) . .
O009 S003 C013 105.42(15) . .
C013 S003 C00R 97.84(14) . .
C00C O004 Rh01 118.87(16) . .
C00D O005 Rh01 118.53(15) . 2_667
C00D O006 Rh01 119.68(15) . .
C00C O007 Rh01 118.74(16) . 2_667
S002 O008 Rh01 111.79(10) . .
C00N O00A C00Y 116.8(2) . .
C00X O00B C017 117.9(3) . .
O004 C00C C00F 116.5(2) . .
O007 C00C O004 125.8(2) . .
O007 C00C C00F 117.7(2) . .
O005 C00D O006 125.3(2) . .
O005 C00D C00K 118.8(2) . .
O006 C00D C00K 115.9(2) . .
C00I C00E H00E 120.4 . .
C00I C00E C00J 119.3(2) . .
C00J C00E H00E 120.4 . .
C00C C00F C00P 109.1(2) . .
C00C C00F C010 107.8(2) . .
C010 C00F C00P 108.5(2) . .
C011 C00F C00C 111.5(2) . .
C011 C00F C00P 110.8(2) . .
C011 C00F C010 109.1(2) . .
H00A C00G H00B 109.5 . .
H00A C00G H00C 109.5 . .
H00B C00G H00C 109.5 . .
C00K C00G H00A 109.5 . .
C00K C00G H00B 109.5 . .
C00K C00G H00C 109.5 . .
C00I C00H H00H 119.4 . .
C00O C00H H00H 119.4 . .
C00O C00H C00I 121.2(3) . .
C00E C00I H00I 120.2 . .
C00H C00I C00E 119.6(3) . .
C00H C00I H00I 120.2 . .
C00E C00J S002 119.1(2) . .
C00E C00J C00N 121.0(2) . .
C00N C00J S002 119.7(2) . .
C00D C00K C00G 107.6(2) . .
C00D C00K C00M 109.1(2) . .
C00G C00K C00M 109.0(2) . .
C00W C00K C00D 111.1(2) . .
C00W C00K C00G 109.3(2) . .
C00W C00K C00M 110.7(2) . .
C00T C00L C00P 120.4(2) . .
C00T C00L C00U 118.1(3) . .
C00U C00L C00P 121.5(3) . .
C00K C00M H00D 108.7 . .
C00K C00M H00F 108.7 . .
H00D C00M H00F 107.6 . .
C00Q C00M C00K 114.4(2) . .
C00Q C00M H00D 108.7 . .
C00Q C00M H00F 108.7 . .
O00A C00N C00J 115.5(2) . .
O00A C00N C00O 125.4(2) . .
C00O C00N C00J 119.1(2) . .
C00H C00O C00N 119.7(2) . .
C00H C00O H00O 120.2 . .
C00N C00O H00O 120.2 . .
C00F C00P H00G 108.7 . .
C00F C00P H00J 108.7 . .
C00L C00P C00F 114.3(2) . .
C00L C00P H00G 108.7 . .
C00L C00P H00J 108.7 . .
H00G C00P H00J 107.6 . .
C00T C00Q C00M 119.8(2) . .
C00T C00Q C00Z 118.3(3) . .
C00Z C00Q C00M 122.0(3) . .
C00S C00R S003 120.1(2) . .
C00S C00R C00X 120.8(3) . .
C00X C00R S003 119.0(2) . .
C00R C00S H00S 119.8 . .
C00R C00S C00V 120.5(3) . .
C00V C00S H00S 119.8 . .
C00L C00T C00Q 122.3(3) . .
C00L C00T H00T 118.8 . .
C00Q C00T H00T 118.8 . .
C00L C00U H00U 119.9 . .
C014 C00U C00L 120.3(3) . .
C014 C00U H00U 119.9 . .
C00S C00V H00V 120.6 . .
C016 C00V C00S 118.8(3) . .
C016 C00V H00V 120.6 . .
C00K C00W H00K 109.5 . .
C00K C00W H00L 109.5 . .
C00K C00W H00M 109.5 . .
H00K C00W H00L 109.5 . .
H00K C00W H00M 109.5 . .
H00L C00W H00M 109.5 . .
O00B C00X C00R 115.8(2) . .
O00B C00X C015 125.5(3) . .
C015 C00X C00R 118.7(3) . .
O00A C00Y H00N 109.5 . .
O00A C00Y H00P 109.5 . .
O00A C00Y H00Q 109.5 . .
H00N C00Y H00P 109.5 . .
H00N C00Y H00Q 109.5 . .
H00P C00Y H00Q 109.5 . .
C00Q C00Z H00Z 119.8 . .
C014 C00Z C00Q 120.3(3) . .
C014 C00Z H00Z 119.8 . .
C00F C010 H01A 109.5 . .
C00F C010 H01B 109.5 . .
C00F C010 H01C 109.5 . .
H01A C010 H01B 109.5 . .
H01A C010 H01C 109.5 . .
H01B C010 H01C 109.5 . .
C00F C011 H01D 109.5 . .
C00F C011 H01E 109.5 . .
C00F C011 H01F 109.5 . .
H01D C011 H01E 109.5 . .
H01D C011 H01F 109.5 . .
H01E C011 H01F 109.5 . .
S002 C012 H01G 109.5 . .
S002 C012 H01H 109.5 . .
S002 C012 H01I 109.5 . .
H01G C012 H01H 109.5 . .
H01G C012 H01I 109.5 . .
H01H C012 H01I 109.5 . .
S003 C013 H01J 109.5 . .
S003 C013 H01K 109.5 . .
S003 C013 H01L 109.5 . .
H01J C013 H01K 109.5 . .
H01J C013 H01L 109.5 . .
H01K C013 H01L 109.5 . .
C00U C014 C00Z 120.7(3) . .
C00U C014 H014 119.6 . .
C00Z C014 H014 119.6 . .
C00X C015 H015 120.1 . .
C00X C015 C016 119.8(3) . .
C016 C015 H015 120.1 . .
C00V C016 C015 121.4(3) . .
C00V C016 H016 119.3 . .
C015 C016 H016 119.3 . .
O00B C017 H01M 109.5 . .
O00B C017 H01N 109.5 . .
O00B C017 H01O 109.5 . .
H01M C017 H01N 109.5 . .
H01M C017 H01O 109.5 . .
H01N C017 H01O 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh01 Rh01 2.3795(4) 2_667
Rh01 O004 2.0432(17) .
Rh01 O005 2.0400(17) 2_667
Rh01 O006 2.0340(17) .
Rh01 O007 2.0380(17) 2_667
Rh01 O008 2.2965(17) .
S002 O008 1.5190(18) .
S002 C00J 1.783(3) .
S002 C012 1.784(3) .
S003 O009 1.497(2) .
S003 C00R 1.798(3) .
S003 C013 1.792(3) .
O004 C00C 1.268(3) .
O005 Rh01 2.0400(17) 2_667
O005 C00D 1.262(3) .
O006 C00D 1.274(3) .
O007 Rh01 2.0380(17) 2_667
O007 C00C 1.267(3) .
O00A C00N 1.360(3) .
O00A C00Y 1.442(3) .
O00B C00X 1.369(4) .
O00B C017 1.431(3) .
C00C C00F 1.528(4) .
C00D C00K 1.525(3) .
C00E H00E 0.9300 .
C00E C00I 1.387(4) .
C00E C00J 1.388(4) .
C00F C00P 1.554(4) .
C00F C010 1.540(4) .
C00F C011 1.521(4) .
C00G H00A 0.9600 .
C00G H00B 0.9600 .
C00G H00C 0.9600 .
C00G C00K 1.537(4) .
C00H H00H 0.9300 .
C00H C00I 1.386(4) .
C00H C00O 1.382(4) .
C00I H00I 0.9300 .
C00J C00N 1.398(4) .
C00K C00M 1.555(4) .
C00K C00W 1.523(4) .
C00L C00P 1.509(4) .
C00L C00T 1.391(4) .
C00L C00U 1.403(4) .
C00M H00D 0.9700 .
C00M H00F 0.9700 .
C00M C00Q 1.511(4) .
C00N C00O 1.388(4) .
C00O H00O 0.9300 .
C00P H00G 0.9700 .
C00P H00J 0.9700 .
C00Q C00T 1.391(4) .
C00Q C00Z 1.398(4) .
C00R C00S 1.369(4) .
C00R C00X 1.401(4) .
C00S H00S 0.9300 .
C00S C00V 1.390(4) .
C00T H00T 0.9300 .
C00U H00U 0.9300 .
C00U C014 1.383(4) .
C00V H00V 0.9300 .
C00V C016 1.371(5) .
C00W H00K 0.9600 .
C00W H00L 0.9600 .
C00W H00M 0.9600 .
C00X C015 1.379(4) .
C00Y H00N 0.9600 .
C00Y H00P 0.9600 .
C00Y H00Q 0.9600 .
C00Z H00Z 0.9300 .
C00Z C014 1.385(5) .
C010 H01A 0.9600 .
C010 H01B 0.9600 .
C010 H01C 0.9600 .
C011 H01D 0.9600 .
C011 H01E 0.9600 .
C011 H01F 0.9600 .
C012 H01G 0.9600 .
C012 H01H 0.9600 .
C012 H01I 0.9600 .
C013 H01J 0.9600 .
C013 H01K 0.9600 .
C013 H01L 0.9600 .
C014 H014 0.9300 .
C015 H015 0.9300 .
C015 C016 1.390(5) .
C016 H016 0.9300 .
C017 H01M 0.9600 .
C017 H01N 0.9600 .
C017 H01O 0.9600 .
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
Rh01 O004 C00C O007 0.2(3) .
Rh01 O004 C00C C00F -179.86(16) .
Rh01 O005 C00D O006 0.4(3) 2_667
Rh01 O005 C00D C00K -179.27(17) 2_667
Rh01 O006 C00D O005 0.6(3) .
Rh01 O006 C00D C00K -179.71(16) .
Rh01 O007 C00C O004 -1.2(3) 2_667
Rh01 O007 C00C C00F 178.93(16) 2_667
S002 C00J C00N O00A 2.6(4) .
S002 C00J C00N C00O -178.7(2) .
S003 C00R C00S C00V -177.2(2) .
S003 C00R C00X O00B -4.4(4) .
S003 C00R C00X C015 176.9(2) .
O004 C00C C00F C00P -53.6(3) .
O004 C00C C00F C010 64.0(3) .
O004 C00C C00F C011 -176.3(2) .
O005 C00D C00K C00G 116.1(3) .
O005 C00D C00K C00M -125.9(2) .
O005 C00D C00K C00W -3.5(3) .
O006 C00D C00K C00G -63.6(3) .
O006 C00D C00K C00M 54.4(3) .
O006 C00D C00K C00W 176.8(2) .
O007 C00C C00F C00P 126.3(2) .
O007 C00C C00F C010 -116.1(2) .
O007 C00C C00F C011 3.6(3) .
O008 S002 C00J C00E 5.0(2) .
O008 S002 C00J C00N -179.9(2) .
O009 S003 C00R C00S -2.0(3) .
O009 S003 C00R C00X -178.2(2) .
O00A C00N C00O C00H 179.9(3) .
O00B C00X C015 C016 -178.3(3) .
C00C C00F C00P C00L -57.7(3) .
C00D C00K C00M C00Q 57.6(3) .
C00E C00J C00N O00A 177.6(3) .
C00E C00J C00N C00O -3.6(4) .
C00G C00K C00M C00Q 174.8(2) .
C00I C00E C00J S002 178.8(2) .
C00I C00E C00J C00N 3.7(4) .
C00I C00H C00O C00N 0.9(5) .
C00J S002 O008 Rh01 -168.75(11) .
C00J C00E C00I C00H -1.5(4) .
C00J C00N C00O C00H 1.3(4) .
C00K C00M C00Q C00T -86.2(3) .
C00K C00M C00Q C00Z 93.8(3) .
C00L C00U C014 C00Z -0.4(5) .
C00M C00Q C00T C00L 178.1(2) .
C00M C00Q C00Z C014 -179.5(3) .
C00O C00H C00I C00E -0.8(4) .
C00P C00L C00T C00Q -177.0(2) .
C00P C00L C00U C014 178.2(3) .
C00Q C00Z C014 C00U 0.6(5) .
C00R C00S C00V C016 0.4(5) .
C00R C00X C015 C016 0.2(5) .
C00S C00R C00X O00B 179.4(3) .
C00S C00R C00X C015 0.8(5) .
C00S C00V C016 C015 0.6(5) .
C00T C00L C00P C00F 84.6(3) .
C00T C00L C00U C014 -0.9(4) .
C00T C00Q C00Z C014 0.5(4) .
C00U C00L C00P C00F -94.5(3) .
C00U C00L C00T C00Q 2.1(4) .
C00W C00K C00M C00Q -65.0(3) .
C00X C00R C00S C00V -1.1(5) .
C00X C015 C016 C00V -0.9(5) .
C00Y O00A C00N C00J -174.8(3) .
C00Y O00A C00N C00O 6.6(4) .
C00Z C00Q C00T C00L -1.9(4) .
C010 C00F C00P C00L -174.8(2) .
C011 C00F C00P C00L 65.4(3) .
C012 S002 O008 Rh01 87.42(13) .
C012 S002 C00J C00E 113.1(2) .
C012 S002 C00J C00N -71.8(3) .
C013 S003 C00R C00S -110.4(3) .
C013 S003 C00R C00X 73.5(3) .
C017 O00B C00X C00R 180.0(3) .
C017 O00B C00X C015 -1.4(5) .
