# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_H2RuCl
_database_code_depnum_ccdc_archive 'CCDC 1831370'
_audit_update_record             
;
2018-03-21 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
_audit_creation_date             2018-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 Cl N2 O4 Ru, Cl, H2 O'
_chemical_formula_sum            'C22 H24 Cl2 N2 O5 Ru'
_chemical_formula_weight         568.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Ru'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4046(3)
_cell_length_b                   10.7488(3)
_cell_length_c                   12.1752(4)
_cell_angle_alpha                91.608(3)
_cell_angle_beta                 95.600(3)
_cell_angle_gamma                90.126(3)
_cell_volume                     1094.21(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3352
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      64.7590
_cell_measurement_theta_min      4.0950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5573
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        65.042
_diffrn_reflns_theta_max         65.042
_diffrn_reflns_theta_min         4.115
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.6525
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.2748   38.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega -105.00  -10.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.2748  -57.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega  -90.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.2748  125.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega   25.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       89.7658  -94.0000  -90.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega    7.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       89.7658  -94.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
  6 omega   13.00  137.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       89.7658  -15.0000   90.0000 124

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       89.7658  -45.0000 -120.0000 68

#__ type_ start__ end____ width___ exp.time_
  8 omega   62.00  155.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       89.7658   45.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
  9 omega   12.00  122.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       89.7658  -77.0000  120.0000 110
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0984493000
_diffrn_orient_matrix_UB_12      -0.0872130000
_diffrn_orient_matrix_UB_13      0.0657986000
_diffrn_orient_matrix_UB_21      0.0349859000
_diffrn_orient_matrix_UB_22      0.0852427000
_diffrn_orient_matrix_UB_23      0.1034221000
_diffrn_orient_matrix_UB_31      -0.1516780000
_diffrn_orient_matrix_UB_32      0.0754061000
_diffrn_orient_matrix_UB_33      -0.0339393000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3388
_reflns_number_total             3558
_reflns_odcompleteness_completeness 98.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3558
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0852P)²+2.7624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1211
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Ternary CH refined with riding coordinates:
 C20(H20)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C18(H18), C16(H16), C3(H3), C10(H10), C9(H9), C8(H8),
 C5(H5), C4(H4)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C13(H13A,H13B,H13C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.09624(3) 0.81243(3) 0.71604(2) 0.01692(15) Uani 1 1 d . . . . .
C17 C 0.1417(6) 0.8255(4) 0.5417(4) 0.0237(10) Uani 1 1 d . . . . .
H17 H 0.1298 0.8933 0.4959 0.028 Uiso 1 1 calc R . . . .
C15 C 0.2879(5) 0.8076(4) 0.6049(4) 0.0249(10) Uani 1 1 d . . . . .
H15 H 0.3724 0.8622 0.5988 0.030 Uiso 1 1 calc R . . . .
C18 C 0.0309(5) 0.6406(4) 0.6170(3) 0.0208(9) Uani 1 1 d . . . . .
H18 H -0.0520 0.5837 0.6200 0.025 Uiso 1 1 calc R . . . .
C19 C 0.0109(5) 0.7416(4) 0.5463(3) 0.0205(9) Uani 1 1 d . . . . .
C20 C -0.1452(6) 0.7666(4) 0.4759(4) 0.0263(10) Uani 1 1 d . . . . .
H20 H -0.1625 0.8567 0.4765 0.032 Uiso 1 1 calc R . . . .
C22 C -0.1226(7) 0.7243(5) 0.3576(4) 0.0321(11) Uani 1 1 d . . . . .
H22A H -0.0381 0.7720 0.3312 0.048 Uiso 1 1 calc GR . . . .
H22B H -0.2200 0.7369 0.3112 0.048 Uiso 1 1 calc GR . . . .
H22C H -0.0953 0.6377 0.3560 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.1775(5) 0.6250(4) 0.6840(4) 0.0216(9) Uani 1 1 d . . . . .
H16 H 0.1871 0.5595 0.7325 0.026 Uiso 1 1 calc R . . . .
C21 C -0.2906(6) 0.7055(7) 0.5169(5) 0.0514(17) Uani 1 1 d . . . . .
H21A H -0.2784 0.6167 0.5143 0.077 Uiso 1 1 calc GR . . . .
H21B H -0.3848 0.7280 0.4709 0.077 Uiso 1 1 calc GR . . . .
H21C H -0.3006 0.7332 0.5916 0.077 Uiso 1 1 calc GR . . . .
C13 C 0.4620(6) 0.6892(5) 0.7521(4) 0.0336(11) Uani 1 1 d . . . . .
H13A H 0.5194 0.7668 0.7604 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.5265 0.6276 0.7192 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.4379 0.6625 0.8232 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.3088(6) 0.7061(4) 0.6791(4) 0.0250(10) Uani 1 1 d . . . . .
Cl1 Cl -0.10933(14) 0.96831(10) 0.70772(9) 0.0277(3) Uani 1 1 d . . . . .
N1 N 0.2184(4) 0.9348(3) 0.8318(3) 0.0208(8) Uani 1 1 d . . . . .
N2 N 0.0142(4) 0.7600(3) 0.8656(3) 0.0168(7) Uani 1 1 d . . . . .
C3 C 0.3129(5) 1.0305(4) 0.8064(4) 0.0230(9) Uani 1 1 d . . . . .
H3 H 0.3328 1.0400 0.7333 0.028 Uiso 1 1 calc R . . . .
O3 O -0.3121(4) 0.4766(3) 0.8977(3) 0.0268(7) Uani 1 1 d . . . . .
H3A H -0.3249 0.5330 0.8538 0.040 Uiso 1 1 calc GR . . . .
O2 O 0.5300(5) 1.2208(4) 0.7615(4) 0.0460(10) Uani 1 1 d . . . . .
C11 C -0.1260(5) 0.6269(4) 0.9778(3) 0.0169(8) Uani 1 1 d . . . . .
C1 C 0.4877(5) 1.2186(4) 0.8543(5) 0.0289(11) Uani 1 1 d . . . . .
C7 C 0.0839(5) 0.8175(4) 0.9585(3) 0.0172(8) Uani 1 1 d . . . . .
C10 C -0.0917(5) 0.6679(4) 0.8761(3) 0.0170(8) Uani 1 1 d . . . . .
H10 H -0.1436 0.6305 0.8126 0.020 Uiso 1 1 calc R . . . .
C12 C -0.2387(5) 0.5193(4) 0.9896(4) 0.0200(9) Uani 1 1 d . . . . .
C9 C -0.0490(5) 0.6831(4) 1.0718(4) 0.0194(9) Uani 1 1 d . . . . .
H9 H -0.0675 0.6551 1.1410 0.023 Uiso 1 1 calc R . . . .
C2 C 0.3801(5) 1.1138(4) 0.8859(4) 0.0215(9) Uani 1 1 d . . . . .
C8 C 0.0556(5) 0.7809(4) 1.0627(4) 0.0206(9) Uani 1 1 d . . . . .
H8 H 0.1057 0.8212 1.1254 0.025 Uiso 1 1 calc R . . . .
C5 C 0.2534(5) 1.0032(4) 1.0219(4) 0.0201(9) Uani 1 1 d . . . . .
H5 H 0.2326 0.9924 1.0947 0.024 Uiso 1 1 calc R . . . .
C6 C 0.1894(5) 0.9214(4) 0.9386(4) 0.0176(9) Uani 1 1 d . . . . .
C4 C 0.3484(5) 1.1007(4) 0.9951(4) 0.0226(9) Uani 1 1 d . . . . .
H4 H 0.3908 1.1571 1.0496 0.027 Uiso 1 1 calc R . . . .
O4 O -0.2492(4) 0.4781(3) 1.0801(3) 0.0301(8) Uani 1 1 d . . . . .
O1 O 0.5247(5) 1.2964(3) 0.9333(3) 0.0400(9) Uani 1 1 d . . . . .
H1 H 0.4458 1.3113 0.9660 0.060 Uiso 1 1 calc GR . . . .
Cl2 Cl -0.2485(7) 0.4177(5) 0.6767(5) 0.192(2) Uani 1 1 d . . . . .
O5 O 0.5367(10) 1.0468(8) 0.5965(7) 0.109(2) Uani 1 1 d . . . . .
H5A H 0.5871 0.9867 0.6273 0.164 Uiso 1 1 d G . . . .
H5B H 0.4367 1.0346 0.5962 0.164 Uiso 1 1 d G . . . .


_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
Ru1 C17 2.201(4) . ?
Ru1 C15 2.202(4) . ?
Ru1 C18 2.215(4) . ?
Ru1 C19 2.232(4) . ?
Ru1 C16 2.166(4) . ?
Ru1 C14 2.199(5) . ?
Ru1 Cl1 2.4065(11) . ?
Ru1 N1 2.092(4) . ?
Ru1 N2 2.100(4) . ?
C17 H17 0.9300 . ?
C17 C15 1.401(7) . ?
C17 C19 1.427(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.436(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.404(6) . ?
C18 C16 1.423(6) . ?
C19 C20 1.525(6) . ?
C20 H20 0.9800 . ?
C20 C22 1.528(7) . ?
C20 C21 1.519(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C14 1.412(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.506(6) . ?
N1 C3 1.358(6) . ?
N1 C6 1.358(6) . ?
N2 C7 1.354(5) . ?
N2 C10 1.346(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.379(7) . ?
O3 H3A 0.8200 . ?
O3 C12 1.295(5) . ?
O2 C1 1.218(7) . ?
C11 C10 1.383(6) . ?
C11 C12 1.512(6) . ?
C11 C9 1.380(6) . ?
C1 C2 1.523(6) . ?
C1 O1 1.271(6) . ?
C7 C8 1.381(6) . ?
C7 C6 1.465(6) . ?
C10 H10 0.9300 . ?
C12 O4 1.211(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.383(6) . ?
C2 C4 1.393(7) . ?
C8 H8 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.390(6) . ?
C5 C4 1.382(6) . ?
C4 H4 0.9300 . ?
O1 H1 0.8200 . ?
O5 H5A 0.8498 . ?
O5 H5B 0.8500 . ?

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
C17 Ru1 C15 37.11(18) . . ?
C17 Ru1 C18 66.84(17) . . ?
C17 Ru1 C19 37.53(17) . . ?
C17 Ru1 Cl1 95.04(12) . . ?
C15 Ru1 C18 79.44(17) . . ?
C15 Ru1 C19 67.51(17) . . ?
C15 Ru1 Cl1 123.02(12) . . ?
C18 Ru1 C19 36.81(16) . . ?
C18 Ru1 Cl1 114.21(12) . . ?
C19 Ru1 Cl1 90.94(12) . . ?
C16 Ru1 C17 79.80(16) . . ?
C16 Ru1 C15 67.67(17) . . ?
C16 Ru1 C18 37.88(17) . . ?
C16 Ru1 C19 67.72(16) . . ?
C16 Ru1 C14 37.73(18) . . ?
C16 Ru1 Cl1 151.32(13) . . ?
C14 Ru1 C17 68.19(17) . . ?
C14 Ru1 C15 38.08(17) . . ?
C14 Ru1 C18 68.29(17) . . ?
C14 Ru1 C19 80.94(17) . . ?
C14 Ru1 Cl1 161.09(13) . . ?
N1 Ru1 C17 118.27(16) . . ?
N1 Ru1 C15 94.47(16) . . ?
N1 Ru1 C18 160.64(16) . . ?
N1 Ru1 C19 155.00(16) . . ?
N1 Ru1 C16 122.84(15) . . ?
N1 Ru1 C14 95.56(16) . . ?
N1 Ru1 Cl1 84.59(10) . . ?
N1 Ru1 N2 77.03(13) . . ?
N2 Ru1 C17 164.68(16) . . ?
N2 Ru1 C15 148.41(15) . . ?
N2 Ru1 C18 98.50(15) . . ?
N2 Ru1 C19 127.38(15) . . ?
N2 Ru1 C16 91.23(15) . . ?
N2 Ru1 C14 111.64(15) . . ?
N2 Ru1 Cl1 86.87(10) . . ?
Ru1 C17 H17 129.2 . . ?
C15 C17 Ru1 71.5(3) . . ?
C15 C17 H17 119.4 . . ?
C15 C17 C19 121.2(4) . . ?
C19 C17 Ru1 72.4(2) . . ?
C19 C17 H17 119.4 . . ?
Ru1 C15 H15 130.9 . . ?
C17 C15 Ru1 71.4(3) . . ?
C17 C15 H15 119.6 . . ?
C17 C15 C14 120.8(4) . . ?
C14 C15 Ru1 70.8(3) . . ?
C14 C15 H15 119.6 . . ?
Ru1 C18 H18 131.5 . . ?
C19 C18 Ru1 72.3(2) . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C16 120.3(4) . . ?
C16 C18 Ru1 69.2(2) . . ?
C16 C18 H18 119.9 . . ?
C17 C19 Ru1 70.1(2) . . ?
C17 C19 C20 118.7(4) . . ?
C18 C19 Ru1 70.9(2) . . ?
C18 C19 C17 118.5(4) . . ?
C18 C19 C20 122.8(4) . . ?
C20 C19 Ru1 129.8(3) . . ?
C19 C20 H20 107.9 . . ?
C19 C20 C22 107.3(4) . . ?
C22 C20 H20 107.9 . . ?
C21 C20 C19 114.0(4) . . ?
C21 C20 H20 107.9 . . ?
C21 C20 C22 111.7(4) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Ru1 C16 H16 127.8 . . ?
C18 C16 Ru1 72.9(2) . . ?
C18 C16 H16 119.1 . . ?
C14 C16 Ru1 72.4(3) . . ?
C14 C16 C18 121.9(4) . . ?
C14 C16 H16 119.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C15 C14 Ru1 71.1(3) . . ?
C15 C14 C13 121.6(4) . . ?
C16 C14 Ru1 69.9(3) . . ?
C16 C14 C15 117.3(4) . . ?
C16 C14 C13 121.1(4) . . ?
C13 C14 Ru1 128.0(3) . . ?
C3 N1 Ru1 124.8(3) . . ?
C3 N1 C6 118.8(4) . . ?
C6 N1 Ru1 116.2(3) . . ?
C7 N2 Ru1 116.4(3) . . ?
C10 N2 Ru1 125.0(3) . . ?
C10 N2 C7 118.4(4) . . ?
N1 C3 H3 119.0 . . ?
N1 C3 C2 122.0(4) . . ?
C2 C3 H3 119.0 . . ?
C12 O3 H3A 109.5 . . ?
C10 C11 C12 122.3(4) . . ?
C9 C11 C10 118.6(4) . . ?
C9 C11 C12 119.0(4) . . ?
O2 C1 C2 120.1(5) . . ?
O2 C1 O1 126.9(4) . . ?
O1 C1 C2 113.0(5) . . ?
N2 C7 C8 122.2(4) . . ?
N2 C7 C6 114.4(4) . . ?
C8 C7 C6 123.4(4) . . ?
N2 C10 C11 122.3(4) . . ?
N2 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
O3 C12 C11 114.9(4) . . ?
O4 C12 O3 125.8(4) . . ?
O4 C12 C11 119.2(4) . . ?
C11 C9 H9 120.1 . . ?
C11 C9 C8 119.9(4) . . ?
C8 C9 H9 120.1 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 C4 119.0(4) . . ?
C4 C2 C1 120.6(4) . . ?
C7 C8 C9 118.5(4) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.1(4) . . ?
N1 C6 C7 115.3(4) . . ?
N1 C6 C5 121.6(4) . . ?
C5 C6 C7 123.0(4) . . ?
C2 C4 H4 120.3 . . ?
C5 C4 C2 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C1 O1 H1 109.5 . . ?
H5A O5 H5B 109.5 . . ?

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
Ru1 C17 C15 C14 52.9(4) . . . . ?
Ru1 C17 C19 C18 -53.7(4) . . . . ?
Ru1 C17 C19 C20 125.3(4) . . . . ?
Ru1 C15 C14 C16 54.1(4) . . . . ?
Ru1 C15 C14 C13 -123.6(4) . . . . ?
Ru1 C18 C19 C17 53.3(4) . . . . ?
Ru1 C18 C19 C20 -125.7(4) . . . . ?
Ru1 C18 C16 C14 -55.7(4) . . . . ?
Ru1 C19 C20 C22 165.0(3) . . . . ?
Ru1 C19 C20 C21 -70.9(6) . . . . ?
Ru1 C16 C14 C15 -54.7(4) . . . . ?
Ru1 C16 C14 C13 123.0(4) . . . . ?
Ru1 N1 C3 C2 174.8(3) . . . . ?
Ru1 N1 C6 C7 3.7(5) . . . . ?
Ru1 N1 C6 C5 -174.9(3) . . . . ?
Ru1 N2 C7 C8 -171.8(3) . . . . ?
Ru1 N2 C7 C6 8.9(5) . . . . ?
Ru1 N2 C10 C11 171.6(3) . . . . ?
C17 C15 C14 Ru1 -53.2(4) . . . . ?
C17 C15 C14 C16 0.9(7) . . . . ?
C17 C15 C14 C13 -176.8(4) . . . . ?
C17 C19 C20 C22 77.8(5) . . . . ?
C17 C19 C20 C21 -158.0(5) . . . . ?
C15 C17 C19 Ru1 54.4(4) . . . . ?
C15 C17 C19 C18 0.7(7) . . . . ?
C15 C17 C19 C20 179.7(4) . . . . ?
C18 C19 C20 C22 -103.2(5) . . . . ?
C18 C19 C20 C21 21.0(7) . . . . ?
C18 C16 C14 Ru1 56.0(4) . . . . ?
C18 C16 C14 C15 1.3(7) . . . . ?
C18 C16 C14 C13 179.0(4) . . . . ?
C19 C17 C15 Ru1 -54.8(4) . . . . ?
C19 C17 C15 C14 -1.9(7) . . . . ?
C19 C18 C16 Ru1 53.2(4) . . . . ?
C19 C18 C16 C14 -2.5(7) . . . . ?
C16 C18 C19 Ru1 -51.8(4) . . . . ?
C16 C18 C19 C17 1.5(6) . . . . ?
C16 C18 C19 C20 -177.5(4) . . . . ?
N1 C3 C2 C1 179.0(4) . . . . ?
N1 C3 C2 C4 -0.9(7) . . . . ?
N2 C7 C8 C9 -0.7(6) . . . . ?
N2 C7 C6 N1 -8.2(5) . . . . ?
N2 C7 C6 C5 170.4(4) . . . . ?
C3 N1 C6 C7 178.9(4) . . . . ?
C3 N1 C6 C5 0.2(6) . . . . ?
C3 C2 C4 C5 1.4(6) . . . . ?
O2 C1 C2 C3 -8.6(7) . . . . ?
O2 C1 C2 C4 171.3(4) . . . . ?
C11 C9 C8 C7 -2.0(6) . . . . ?
C1 C2 C4 C5 -178.5(4) . . . . ?
C7 N2 C10 C11 -2.8(6) . . . . ?
C10 N2 C7 C8 3.0(6) . . . . ?
C10 N2 C7 C6 -176.3(4) . . . . ?
C10 C11 C12 O3 -6.4(6) . . . . ?
C10 C11 C12 O4 171.1(4) . . . . ?
C10 C11 C9 C8 2.2(6) . . . . ?
C12 C11 C10 N2 -176.9(4) . . . . ?
C12 C11 C9 C8 179.4(4) . . . . ?
C9 C11 C10 N2 0.2(6) . . . . ?
C9 C11 C12 O3 176.5(4) . . . . ?
C9 C11 C12 O4 -6.0(6) . . . . ?
C8 C7 C6 N1 172.4(4) . . . . ?
C8 C7 C6 C5 -9.0(6) . . . . ?
C6 N1 C3 C2 0.1(6) . . . . ?
C6 C7 C8 C9 178.6(4) . . . . ?
C6 C5 C4 C2 -1.1(6) . . . . ?
C4 C5 C6 N1 0.2(6) . . . . ?
C4 C5 C6 C7 -178.3(4) . . . . ?
O1 C1 C2 C3 171.9(4) . . . . ?
O1 C1 C2 C4 -8.2(6) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_H2RhOH2
_database_code_depnum_ccdc_archive 'CCDC 1831371'
_audit_update_record             
;
2018-03-21 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
_audit_creation_date             2018-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H25 N2 O5 Rh), 4(N O3), 3(H2 O)'
_chemical_formula_sum            'C44 H56 N8 O25 Rh2'
_chemical_formula_weight         1302.78
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.18960(10)
_cell_length_b                   20.1788(2)
_cell_length_c                   15.8594(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.4400(10)
_cell_angle_gamma                90
_cell_volume                     2620.79(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18704
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      65.4670
_cell_measurement_theta_min      3.5210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26877
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        65.399
_diffrn_reflns_theta_max         65.399
_diffrn_reflns_theta_min         3.545
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  39.00   1.00    1.00    --  -41.14  19.00-180.00  121
  2  ω    101.00 159.00   1.00    1.00    --   89.96 100.00  33.00   58
  3  ω    135.00 161.00   1.00    1.00    --   89.96 125.00  90.00   26
  4  ω     15.00 100.00   1.00    1.00    --   89.96 -77.00 150.00   85
  5  ω     17.00  88.00   1.00    1.00    --   89.96 -45.00  30.00   71
  6  ω     -4.00  27.00   1.00    1.00    --   34.00  91.00 -43.38   31
  7  ω    -49.00 -17.00   1.00    1.00    --  -41.33 -38.00-180.00   32
  8  ω   -110.00 -14.00   1.00    1.00    --  -41.33 -57.00 150.00   96
  9  ω    -66.00  32.00   1.00    1.00    --  -41.33  38.00 -30.00   98
 10  ω   -110.00 -22.00   1.00    1.00    --  -41.33 -38.00   0.00   88
 11  ω     45.00  90.00   1.00    1.00    --   41.33-125.00 150.00   45
 12  ω     11.00  36.00   1.00    1.00    --   46.00  84.00-147.69   25
 13  ω     11.00  37.00   1.00    1.00    --   46.00  84.00  39.17   26
 14  ω     16.00  44.00   1.00    1.00    --   50.00  82.00 153.93   28
 15  ω     21.00  46.00   1.00    1.00    --   54.00  79.00  79.35   25
 16  ω     20.00  46.00   1.00    1.00    --   54.00  81.00  -0.44   26
 17  ω     20.00  45.00   1.00    1.00    --   54.00  81.00 -54.73   25
 18  ω     21.00  47.00   1.00    1.00    --   54.00  79.00 148.33   26
 19  ω     20.00  45.00   1.00    1.00    --   54.00  81.00-109.32   25
 20  ω     33.00  64.00   1.00    1.00    --   66.00  77.00-159.09   31
 21  ω     35.00  61.00   1.00    1.00    --   66.00  74.00 -61.58   26
 22  ω     35.00  63.00   1.00    1.00    --   66.00  76.00  84.18   28
 23  ω     38.00  63.00   1.00    1.00    --   70.00  76.00 -30.24   25
 24  ω     38.00  64.00   1.00    1.00    --   70.00  74.00  13.07   26
 25  ω    119.00 145.00   1.00    1.00    --   70.00  76.00 141.13   26
 26  ω     39.00  65.00   1.00    1.00    --   70.00  75.00 -91.33   26
 27  ω     38.00  68.00   1.00    1.00    --   70.00  76.00 141.13   30
 28  ω     38.00  64.00   1.00    1.00    --   70.00  76.00  52.30   26
 29  ω     58.00  86.00   1.00    1.00    --   89.96  77.00 -60.00   28
 30  ω     95.00 124.00   1.00    1.00    --   89.96  77.00-150.00   29
 31  ω     57.00  83.00   1.00    1.00    --   89.96  77.00-150.00   26
 32  ω     90.00 165.00   1.00    1.00    --   89.96  77.00 -30.00   75
 33  ω     91.00 160.00   1.00    1.00    --   89.96  77.00 120.00   69
 34  ω     61.00  87.00   1.00    1.00    --   89.96  77.00 120.00   26
 35  ω     57.00  83.00   1.00    1.00    --   89.96  77.00 -30.00   26
 36  ω     27.00  95.00   1.00    1.00    --   89.96-125.00  60.00   68
 37  ω     69.00 118.00   1.00    1.00    --   89.96-125.00 120.00   49
 38  ω     49.00 105.00   1.00    1.00    --   89.96-125.00 -30.00   56
 39  ω     95.00 146.00   1.00    1.00    --   89.96  77.00 -90.00   51
 40  ω     59.00  69.00   1.00    1.00    --   89.96  77.00  60.00   10
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1680363000
_diffrn_orient_matrix_UB_12      0.0011780000
_diffrn_orient_matrix_UB_13      0.0442797000
_diffrn_orient_matrix_UB_21      -0.0595981000
_diffrn_orient_matrix_UB_22      0.0557673000
_diffrn_orient_matrix_UB_23      0.0585606000
_diffrn_orient_matrix_UB_31      -0.0599254000
_diffrn_orient_matrix_UB_32      -0.0521384000
_diffrn_orient_matrix_UB_33      0.0636155000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                8406
_reflns_number_total             8559
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.374(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         8559
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.034
_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)+(0.0470P)²+0.5320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0770
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.626(7) 0.374(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3.a Free rotating group:
 O003(H00C,H00D), O009(H00F,H00G), O00E(H00A,H00B), O00Q(H00H,H00I), O00T(H00J,
 H00K)
3.b Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C00X(H00X), C00Z(H00Z), C015(H015), C01B(H01B), C01C(H01C),
 C01D(H01D), C01O(H01O), C01P(H01P), C01V(H01V), C01X(H01X), C023(H023)
3.c Idealised Me refined as rotating group:
 C01L(H01G,H01H,H01I), C01M(H01A,H01E,H01F), C01Q(H01J,H01K,H01L), C01Y(H01M,
 H01N,H01Q), C020(H02M,H02N,H02O), C021(H02P,H02Q,H02R), C024(H02A,H02B,H02C),
 C025(H02D,H02E,H02F), C026(H02G,H02H,H02I), C027(H02J,H02K,H02L)
3.d Idealised tetrahedral OH refined as rotating group:
 O005(H005), O006(H006), O00B(H00E), O00N(H00N)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh00 Rh 0.49611(5) 0.59755(2) -0.00624(2) 0.01516(11) Uani 1 1 d . . . . .
Rh1 Rh 0.04276(5) 0.42291(2) 0.51287(2) 0.01655(11) Uani 1 1 d . . . . .
O003 O 0.2529(5) 0.4468(2) 0.5895(3) 0.0232(10) Uani 1 1 d . . . . .
H00C H 0.2974 0.4848 0.5864 0.035 Uiso 1 1 d G . . . .
H00D H 0.2410 0.4362 0.6409 0.035 Uiso 1 1 d G . . . .
O004 O 0.4357(6) 0.4002(2) 0.2218(3) 0.0323(11) Uani 1 1 d . . . . .
O005 O 0.4020(6) 0.7400(2) 0.3693(3) 0.0316(11) Uani 1 1 d . . . . .
H005 H 0.3736 0.7266 0.4158 0.047 Uiso 1 1 calc GR . . . .
O006 O 0.5519(6) 0.2999(2) 0.2232(3) 0.0365(12) Uani 1 1 d . . . . .
H006 H 0.5922 0.3123 0.1787 0.055 Uiso 1 1 calc GR . . . .
O007 O 0.3374(6) 0.6959(2) 0.5199(3) 0.0315(10) Uani 1 1 d . . . . .
N008 N 0.6443(7) 0.6726(2) -0.0566(3) 0.0174(12) Uani 1 1 d . . . . .
O009 O 0.8962(6) 0.4888(2) -0.0470(4) 0.0430(13) Uani 1 1 d . . . . .
H00F H 0.9144 0.4526 -0.0212 0.064 Uiso 1 1 d G . . . .
H00G H 0.9512 0.4897 -0.0922 0.064 Uiso 1 1 d G . . . .
N00A N 0.0476(6) 0.3373(2) 0.5898(3) 0.0190(11) Uani 1 1 d . . . . .
O00B O -0.1579(6) 0.3266(2) 0.8226(3) 0.0356(12) Uani 1 1 d . . . . .
H00E H -0.1827 0.3261 0.8726 0.053 Uiso 1 1 calc GR . . . .
O00C O 0.6172(5) 0.5969(2) 0.4692(3) 0.0337(10) Uani 1 1 d . . . . .
N00D N 0.2033(6) 0.3584(2) 0.4473(3) 0.0169(10) Uani 1 1 d . . . . .
O00E O 0.7214(5) 0.5670(2) 0.0526(3) 0.0231(10) Uani 1 1 d . . . . .
H00A H 0.7687 0.6043 0.0568 0.035 Uiso 1 1 d G . . . .
H00B H 0.7729 0.5427 0.0180 0.035 Uiso 1 1 d G . . . .
N00F N 0.5044(7) 0.6687(2) 0.0912(3) 0.0171(12) Uani 1 1 d . . . . .
O00G O 0.2420(6) 0.4035(2) 0.7525(3) 0.0325(11) Uani 1 1 d . . . . .
O00H O 0.8743(7) 0.6565(2) -0.2854(3) 0.0373(12) Uani 1 1 d . . . . .
O00I O 0.8536(6) 0.3509(3) -0.0100(3) 0.0380(11) Uani 1 1 d . . . . .
O00J O 0.1623(6) 0.4061(2) 0.8832(3) 0.0328(11) Uani 1 1 d . . . . .
O00K O 0.6653(6) 0.5894(2) 0.3357(3) 0.0404(12) Uani 1 1 d . . . . .
O00L O 0.7714(6) 0.3517(3) 0.1184(3) 0.0484(13) Uani 1 1 d . . . . .
O00M O 0.0855(6) 0.4832(2) 0.7972(3) 0.0410(12) Uani 1 1 d . . . . .
O00N O 1.0001(7) 0.7540(2) -0.2647(3) 0.0474(15) Uani 1 1 d . . . . .
H00N H 1.0571 0.7420 -0.3042 0.071 Uiso 1 1 calc GR . . . .
C00O C 0.6780(7) 0.7245(3) -0.0055(4) 0.0178(12) Uani 1 1 d . . . . .
O00P O 0.2761(6) 0.6487(2) 0.3218(3) 0.0337(11) Uani 1 1 d . . . . .
O00Q O 0.6336(8) 0.5156(3) 0.1943(3) 0.0515(15) Uani 1 1 d . . . . .
H00H H 0.5962 0.4766 0.2012 0.077 Uiso 1 1 d G . . . .
H00I H 0.6147 0.5386 0.2380 0.077 Uiso 1 1 d G . . . .
N00R N 0.1634(6) 0.4306(3) 0.8112(3) 0.0272(12) Uani 1 1 d . . . . .
O00S O 0.5148(6) 0.5151(2) 0.3967(3) 0.0430(12) Uani 1 1 d . . . . .
O00T O 0.4158(6) 0.5607(2) 0.6009(3) 0.0337(11) Uani 1 1 d . . . . .
H00J H 0.3729 0.5969 0.6165 0.051 Uiso 1 1 d G . . . .
H00K H 0.4606 0.5660 0.5532 0.051 Uiso 1 1 d G . . . .
O00U O 0.6592(7) 0.2850(3) 0.0296(4) 0.0617(17) Uani 1 1 d . . . . .
C00V C 0.4317(8) 0.6615(3) 0.1659(4) 0.0194(13) Uani 1 1 d . . . . .
H00V H 0.3673 0.6243 0.1754 0.023 Uiso 1 1 calc R . . . .
C00W C 0.8218(7) 0.7174(3) -0.1609(4) 0.0182(12) Uani 1 1 d . . . . .
C00X C 0.2796(7) 0.3717(3) 0.3751(4) 0.0213(13) Uani 1 1 d . . . . .
H00X H 0.2684 0.4138 0.3519 0.026 Uiso 1 1 calc R . . . .
C00Y C 0.6006(7) 0.7228(3) 0.0771(3) 0.0158(12) Uani 1 1 d . . . . .
C00Z C 0.5453(7) 0.7644(3) 0.2155(4) 0.0216(13) Uani 1 1 d . . . . .
H00Z H 0.5578 0.7966 0.2571 0.026 Uiso 1 1 calc R . . . .
N010 N 0.2338(6) 0.7136(2) 0.5723(3) 0.0249(12) Uani 1 1 d . . . . .
C011 C -0.0472(7) 0.5242(3) 0.4991(4) 0.0253(14) Uani 1 1 d . . . . .
O012 O 0.2409(7) 0.6897(3) 0.6446(3) 0.0406(12) Uani 1 1 d . . . . .
C013 C 0.3738(7) 0.3261(3) 0.3333(4) 0.0181(12) Uani 1 1 d . . . . .
O014 O -0.0226(7) 0.2340(3) 0.8555(3) 0.0501(14) Uani 1 1 d . . . . .
C015 C 0.8554(7) 0.7718(3) -0.1090(4) 0.0210(13) Uani 1 1 d . . . . .
H015 H 0.9248 0.8053 -0.1269 0.025 Uiso 1 1 calc R . . . .
N016 N 0.5977(7) 0.5666(3) 0.4000(4) 0.0299(13) Uani 1 1 d . . . . .
C017 C 0.4501(7) 0.7082(3) 0.2297(4) 0.0199(13) Uani 1 1 d . . . . .
N018 N 0.7604(7) 0.3292(3) 0.0470(4) 0.0349(14) Uani 1 1 d . . . . .
C019 C 0.1427(7) 0.2865(3) 0.5633(4) 0.0194(13) Uani 1 1 d . . . . .
C01A C 0.3270(7) 0.5865(3) -0.1100(4) 0.0224(14) Uani 1 1 d . . . . .
C01B C 0.7160(9) 0.6690(3) -0.1324(4) 0.0213(15) Uani 1 1 d . . . . .
H01B H 0.6937 0.6328 -0.1669 0.026 Uiso 1 1 calc R . . . .
C01C C 0.7837(7) 0.7747(3) -0.0308(4) 0.0196(12) Uani 1 1 d . . . . .
H01C H 0.8058 0.8101 0.0050 0.024 Uiso 1 1 calc R . . . .
C01D C 0.6206(7) 0.7711(3) 0.1385(3) 0.0197(12) Uani 1 1 d . . . . .
H01D H 0.6848 0.8081 0.1277 0.024 Uiso 1 1 calc R . . . .
O01E O 0.1249(7) 0.7532(3) 0.5537(4) 0.0582(17) Uani 1 1 d . . . . .
C01F C 0.2857(8) 0.5356(3) 0.0192(4) 0.0203(13) Uani 1 1 d . . . . .
C01G C 0.2229(7) 0.2964(3) 0.4813(4) 0.0182(12) Uani 1 1 d . . . . .
C01H C 0.9001(8) 0.7054(3) -0.2435(4) 0.0279(15) Uani 1 1 d . . . . .
C01I C 0.4321(8) 0.5299(3) -0.1059(4) 0.0211(14) Uani 1 1 d . . . . .
C01J C 0.4551(7) 0.3469(3) 0.2527(4) 0.0245(13) Uani 1 1 d . . . . .
C01K C -0.2195(7) 0.4329(3) 0.4990(4) 0.0219(13) Uani 1 1 d . . . . .
C01L C -0.1760(9) 0.3941(3) 0.3437(4) 0.0301(15) Uani 1 1 d . . . . .
H01G H -0.0750 0.3848 0.3157 0.045 Uiso 1 1 calc GR . . . .
H01H H -0.2481 0.4172 0.3059 0.045 Uiso 1 1 calc GR . . . .
H01I H -0.2259 0.3532 0.3609 0.045 Uiso 1 1 calc GR . . . .
C01M C 0.1145(8) 0.6416(3) -0.0105(5) 0.0335(16) Uani 1 1 d . . . . .
H01A H 0.1157 0.6491 0.0493 0.050 Uiso 1 1 calc GR . . . .
H01E H 0.0085 0.6261 -0.0276 0.050 Uiso 1 1 calc GR . . . .
H01F H 0.1387 0.6823 -0.0392 0.050 Uiso 1 1 calc GR . . . .
C01N C 0.4021(7) 0.4975(3) -0.0268(4) 0.0212(13) Uani 1 1 d . . . . .
C01O C 0.3153(7) 0.2494(3) 0.4428(4) 0.0202(13) Uani 1 1 d . . . . .
H01O H 0.3272 0.2080 0.4677 0.024 Uiso 1 1 calc R . . . .
C01P C 0.3919(7) 0.2625(3) 0.3672(4) 0.0211(13) Uani 1 1 d . . . . .
H01P H 0.4531 0.2302 0.3400 0.025 Uiso 1 1 calc R . . . .
C01Q C 0.0364(9) 0.5857(4) 0.5242(5) 0.043(2) Uani 1 1 d . . . . .
H01J H 0.0616 0.5842 0.5834 0.065 Uiso 1 1 calc GR . . . .
H01K H -0.0334 0.6229 0.5127 0.065 Uiso 1 1 calc GR . . . .
H01L H 0.1356 0.5901 0.4928 0.065 Uiso 1 1 calc GR . . . .
C01R C -0.1433(7) 0.4361(3) 0.4196(4) 0.0215(14) Uani 1 1 d . . . . .
C01S C 0.3660(8) 0.6948(3) 0.3113(4) 0.0238(14) Uani 1 1 d . . . . .
C01T C -0.1547(8) 0.4861(3) 0.5502(4) 0.0245(14) Uani 1 1 d . . . . .
C01U C -0.0362(7) 0.4936(3) 0.4187(4) 0.0219(14) Uani 1 1 d . . . . .
C01V C 0.1645(8) 0.2298(3) 0.6102(4) 0.0239(13) Uani 1 1 d . . . . .
H01V H 0.2264 0.1948 0.5893 0.029 Uiso 1 1 calc R . . . .
C01W C 0.2390(7) 0.5912(3) -0.0320(4) 0.0229(13) Uani 1 1 d . . . . .
C01X C -0.0223(7) 0.3324(3) 0.6659(4) 0.0235(14) Uani 1 1 d . . . . .
H01X H -0.0877 0.3670 0.6847 0.028 Uiso 1 1 calc R . . . .
C01Y C -0.2035(9) 0.5022(4) 0.6387(4) 0.0362(17) Uani 1 1 d . . . . .
H01M H -0.2647 0.4659 0.6616 0.054 Uiso 1 1 calc GR . . . .
H01N H -0.2696 0.5415 0.6387 0.054 Uiso 1 1 calc GR . . . .
H01Q H -0.1074 0.5095 0.6725 0.054 Uiso 1 1 calc GR . . . .
C01Z C -0.0616(8) 0.2758(3) 0.8063(4) 0.0286(14) Uani 1 1 d . . . . .
C020 C 0.0548(9) 0.5196(4) 0.3438(5) 0.0386(18) Uani 1 1 d . . . . .
H02M H 0.1649 0.5301 0.3602 0.058 Uiso 1 1 calc GR . . . .
H02N H 0.0017 0.5588 0.3230 0.058 Uiso 1 1 calc GR . . . .
H02O H 0.0559 0.4865 0.3003 0.058 Uiso 1 1 calc GR . . . .
C021 C -0.3449(8) 0.3847(3) 0.5252(4) 0.0296(15) Uani 1 1 d . . . . .
H02P H -0.3328 0.3445 0.4934 0.044 Uiso 1 1 calc GR . . . .
H02Q H -0.4515 0.4029 0.5151 0.044 Uiso 1 1 calc GR . . . .
H02R H -0.3319 0.3752 0.5842 0.044 Uiso 1 1 calc GR . . . .
C022 C -0.0002(8) 0.2778(3) 0.7171(4) 0.0247(14) Uani 1 1 d . . . . .
C023 C 0.0922(8) 0.2253(3) 0.6896(4) 0.0261(14) Uani 1 1 d . . . . .
H023 H 0.1063 0.1878 0.7230 0.031 Uiso 1 1 calc R . . . .
C024 C 0.5380(9) 0.5044(4) -0.1750(4) 0.0346(17) Uani 1 1 d . . . . .
H02A H 0.5456 0.5372 -0.2186 0.052 Uiso 1 1 calc GR . . . .
H02B H 0.4915 0.4645 -0.1977 0.052 Uiso 1 1 calc GR . . . .
H02C H 0.6451 0.4952 -0.1529 0.052 Uiso 1 1 calc GR . . . .
C025 C 0.3059(9) 0.6327(3) -0.1825(4) 0.0364(17) Uani 1 1 d . . . . .
H02D H 0.2876 0.6768 -0.1618 0.055 Uiso 1 1 calc GR . . . .
H02E H 0.2139 0.6190 -0.2161 0.055 Uiso 1 1 calc GR . . . .
H02F H 0.4025 0.6322 -0.2164 0.055 Uiso 1 1 calc GR . . . .
C026 C 0.4828(8) 0.4350(4) 0.0021(4) 0.0337(18) Uani 1 1 d . . . . .
H02G H 0.5883 0.4313 -0.0235 0.051 Uiso 1 1 calc GR . . . .
H02H H 0.4168 0.3977 -0.0140 0.051 Uiso 1 1 calc GR . . . .
H02I H 0.4952 0.4358 0.0623 0.051 Uiso 1 1 calc GR . . . .
C027 C 0.2122(8) 0.5155(3) 0.1020(4) 0.0306(16) Uani 1 1 d . . . . .
H02J H 0.2942 0.4947 0.1366 0.046 Uiso 1 1 calc GR . . . .
H02K H 0.1244 0.4849 0.0920 0.046 Uiso 1 1 calc GR . . . .
H02L H 0.1712 0.5541 0.1303 0.046 Uiso 1 1 calc GR . . . .


_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
Rh00 N008 2.103(5) . ?
Rh00 O00E 2.152(4) . ?
Rh00 N00F 2.110(5) . ?
Rh00 C01A 2.154(6) . ?
Rh00 C01F 2.169(6) . ?
Rh00 C01I 2.150(6) . ?
Rh00 C01N 2.184(6) . ?
Rh00 C01W 2.145(6) . ?
Rh1 O003 2.154(4) . ?
Rh1 N00A 2.115(5) . ?
Rh1 N00D 2.127(4) . ?
Rh1 C011 2.184(6) . ?
Rh1 C01K 2.167(5) . ?
Rh1 C01R 2.133(6) . ?
Rh1 C01T 2.146(6) . ?
Rh1 C01U 2.161(6) . ?
O003 H00C 0.8497 . ?
O003 H00D 0.8500 . ?
O004 C01J 1.193(8) . ?
O005 H005 0.8200 . ?
O005 C01S 1.326(8) . ?
O006 H006 0.8200 . ?
O006 C01J 1.323(8) . ?
O007 N010 1.245(6) . ?
N008 C00O 1.350(7) . ?
N008 C01B 1.344(8) . ?
O009 H00F 0.8493 . ?
O009 H00G 0.8499 . ?
N00A C019 1.356(8) . ?
N00A C01X 1.344(8) . ?
O00B H00E 0.8200 . ?
O00B C01Z 1.319(8) . ?
O00C N016 1.267(7) . ?
N00D C00X 1.337(7) . ?
N00D C01G 1.371(7) . ?
O00E H00A 0.8497 . ?
O00E H00B 0.8501 . ?
N00F C00V 1.338(8) . ?
N00F C00Y 1.365(7) . ?
O00G N00R 1.261(6) . ?
O00H C01H 1.208(8) . ?
O00I N018 1.265(7) . ?
O00J N00R 1.245(7) . ?
O00K N016 1.253(7) . ?
O00L N018 1.223(7) . ?
O00M N00R 1.257(7) . ?
O00N H00N 0.8200 . ?
O00N C01H 1.322(7) . ?
C00O C00Y 1.460(8) . ?
C00O C01C 1.393(8) . ?
O00P C01S 1.199(8) . ?
O00Q H00H 0.8505 . ?
O00Q H00I 0.8504 . ?
O00S N016 1.241(7) . ?
O00T H00J 0.8496 . ?
O00T H00K 0.8498 . ?
O00U N018 1.248(8) . ?
C00V H00V 0.9300 . ?
C00V C017 1.391(8) . ?
C00W C015 1.398(8) . ?
C00W C01B 1.383(8) . ?
C00W C01H 1.483(8) . ?
C00X H00X 0.9300 . ?
C00X C013 1.374(8) . ?
C00Y C01D 1.387(8) . ?
C00Z H00Z 0.9300 . ?
C00Z C017 1.395(8) . ?
C00Z C01D 1.379(8) . ?
N010 O012 1.245(7) . ?
N010 O01E 1.232(7) . ?
C011 C01Q 1.470(10) . ?
C011 C01T 1.427(9) . ?
C011 C01U 1.421(9) . ?
C013 C01J 1.505(8) . ?
C013 C01P 1.399(8) . ?
O014 C01Z 1.191(8) . ?
C015 H015 0.9300 . ?
C015 C01C 1.377(8) . ?
C017 C01S 1.496(8) . ?
C019 C01G 1.475(8) . ?
C019 C01V 1.377(9) . ?
C01A C01I 1.432(9) . ?
C01A C01W 1.440(8) . ?
C01A C025 1.490(9) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01F C01N 1.429(9) . ?
C01F C01W 1.434(9) . ?
C01F C027 1.504(9) . ?
C01G C01O 1.360(8) . ?
C01I C01N 1.438(9) . ?
C01I C024 1.494(9) . ?
C01K C01R 1.411(8) . ?
C01K C01T 1.444(9) . ?
C01K C021 1.477(8) . ?
C01L H01G 0.9600 . ?
C01L H01H 0.9600 . ?
C01L H01I 0.9600 . ?
C01L C01R 1.494(9) . ?
C01M H01A 0.9600 . ?
C01M H01E 0.9600 . ?
C01M H01F 0.9600 . ?
C01M C01W 1.482(9) . ?
C01N C026 1.494(10) . ?
C01O H01O 0.9300 . ?
C01O C01P 1.382(8) . ?
C01P H01P 0.9300 . ?
C01Q H01J 0.9600 . ?
C01Q H01K 0.9600 . ?
C01Q H01L 0.9600 . ?
C01R C01U 1.456(9) . ?
C01T C01Y 1.498(9) . ?
C01U C020 1.502(9) . ?
C01V H01V 0.9300 . ?
C01V C023 1.399(9) . ?
C01X H01X 0.9300 . ?
C01X C022 1.380(9) . ?
C01Y H01M 0.9600 . ?
C01Y H01N 0.9600 . ?
C01Y H01Q 0.9600 . ?
C01Z C022 1.505(8) . ?
C020 H02M 0.9600 . ?
C020 H02N 0.9600 . ?
C020 H02O 0.9600 . ?
C021 H02P 0.9600 . ?
C021 H02Q 0.9600 . ?
C021 H02R 0.9600 . ?
C022 C023 1.375(9) . ?
C023 H023 0.9300 . ?
C024 H02A 0.9600 . ?
C024 H02B 0.9600 . ?
C024 H02C 0.9600 . ?
C025 H02D 0.9600 . ?
C025 H02E 0.9600 . ?
C025 H02F 0.9600 . ?
C026 H02G 0.9600 . ?
C026 H02H 0.9600 . ?
C026 H02I 0.9600 . ?
C027 H02J 0.9600 . ?
C027 H02K 0.9600 . ?
C027 H02L 0.9600 . ?

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
N008 Rh00 O00E 82.9(2) . . ?
N008 Rh00 N00F 76.84(19) . . ?
N008 Rh00 C01A 98.9(2) . . ?
N008 Rh00 C01F 161.4(2) . . ?
N008 Rh00 C01I 108.5(2) . . ?
N008 Rh00 C01N 144.4(2) . . ?
N008 Rh00 C01W 122.7(2) . . ?
O00E Rh00 C01A 147.8(2) . . ?
O00E Rh00 C01F 115.7(2) . . ?
O00E Rh00 C01N 95.7(2) . . ?
N00F Rh00 O00E 81.7(2) . . ?
N00F Rh00 C01A 130.3(2) . . ?
N00F Rh00 C01F 106.1(2) . . ?
N00F Rh00 C01I 167.6(2) . . ?
N00F Rh00 C01N 138.4(2) . . ?
N00F Rh00 C01W 101.9(2) . . ?
C01A Rh00 C01F 64.9(2) . . ?
C01A Rh00 C01N 64.3(2) . . ?
C01F Rh00 C01N 38.3(2) . . ?
C01I Rh00 O00E 109.9(2) . . ?
C01I Rh00 C01A 38.9(2) . . ?
C01I Rh00 C01F 65.3(2) . . ?
C01I Rh00 C01N 38.7(2) . . ?
C01W Rh00 O00E 154.47(19) . . ?
C01W Rh00 C01A 39.1(2) . . ?
C01W Rh00 C01F 38.8(2) . . ?
C01W Rh00 C01I 65.7(2) . . ?
C01W Rh00 C01N 64.6(2) . . ?
O003 Rh1 C011 96.5(2) . . ?
O003 Rh1 C01K 145.4(2) . . ?
O003 Rh1 C01U 118.4(2) . . ?
N00A Rh1 O003 81.16(17) . . ?
N00A Rh1 N00D 76.88(17) . . ?
N00A Rh1 C011 145.8(2) . . ?
N00A Rh1 C01K 98.6(2) . . ?
N00A Rh1 C01R 120.8(2) . . ?
N00A Rh1 C01T 109.7(2) . . ?
N00A Rh1 C01U 160.4(2) . . ?
N00D Rh1 O003 85.33(17) . . ?
N00D Rh1 C011 137.2(2) . . ?
N00D Rh1 C01K 128.6(2) . . ?
N00D Rh1 C01R 100.3(2) . . ?
N00D Rh1 C01T 165.5(2) . . ?
N00D Rh1 C01U 104.4(2) . . ?
C01K Rh1 C011 64.5(2) . . ?
C01R Rh1 O003 158.0(2) . . ?
C01R Rh1 C011 64.9(2) . . ?
C01R Rh1 C01K 38.3(2) . . ?
C01R Rh1 C01T 65.3(2) . . ?
C01R Rh1 C01U 39.6(2) . . ?
C01T Rh1 O003 108.2(2) . . ?
C01T Rh1 C011 38.5(2) . . ?
C01T Rh1 C01K 39.1(2) . . ?
C01T Rh1 C01U 64.9(2) . . ?
C01U Rh1 C011 38.2(2) . . ?
C01U Rh1 C01K 65.0(2) . . ?
Rh1 O003 H00C 120.8 . . ?
Rh1 O003 H00D 112.8 . . ?
H00C O003 H00D 109.5 . . ?
C01S O005 H005 109.5 . . ?
C01J O006 H006 109.5 . . ?
C00O N008 Rh00 116.5(4) . . ?
C01B N008 Rh00 123.9(4) . . ?
C01B N008 C00O 119.3(5) . . ?
H00F O009 H00G 109.5 . . ?
C019 N00A Rh1 116.6(4) . . ?
C01X N00A Rh1 124.9(4) . . ?
C01X N00A C019 118.2(5) . . ?
C01Z O00B H00E 109.5 . . ?
C00X N00D Rh1 126.2(4) . . ?
C00X N00D C01G 117.7(5) . . ?
C01G N00D Rh1 115.9(3) . . ?
Rh00 O00E H00A 99.7 . . ?
Rh00 O00E H00B 108.2 . . ?
H00A O00E H00B 109.5 . . ?
C00V N00F Rh00 124.2(4) . . ?
C00V N00F C00Y 119.6(5) . . ?
C00Y N00F Rh00 116.0(4) . . ?
C01H O00N H00N 109.5 . . ?
N008 C00O C00Y 115.6(5) . . ?
N008 C00O C01C 121.0(5) . . ?
C01C C00O C00Y 123.4(5) . . ?
H00H O00Q H00I 109.4 . . ?
O00J N00R O00G 120.8(5) . . ?
O00J N00R O00M 119.3(5) . . ?
O00M N00R O00G 119.8(5) . . ?
H00J O00T H00K 109.5 . . ?
N00F C00V H00V 119.2 . . ?
N00F C00V C017 121.6(6) . . ?
C017 C00V H00V 119.2 . . ?
C015 C00W C01H 124.3(5) . . ?
C01B C00W C015 118.9(5) . . ?
C01B C00W C01H 116.7(5) . . ?
N00D C00X H00X 118.4 . . ?
N00D C00X C013 123.2(5) . . ?
C013 C00X H00X 118.4 . . ?
N00F C00Y C00O 114.9(5) . . ?
N00F C00Y C01D 120.8(5) . . ?
C01D C00Y C00O 124.3(5) . . ?
C017 C00Z H00Z 120.7 . . ?
C01D C00Z H00Z 120.7 . . ?
C01D C00Z C017 118.5(5) . . ?
O012 N010 O007 118.5(6) . . ?
O01E N010 O007 121.5(6) . . ?
O01E N010 O012 120.1(6) . . ?
C01Q C011 Rh1 127.4(4) . . ?
C01T C011 Rh1 69.3(3) . . ?
C01T C011 C01Q 126.2(6) . . ?
C01U C011 Rh1 70.1(3) . . ?
C01U C011 C01Q 125.2(6) . . ?
C01U C011 C01T 108.6(6) . . ?
C00X C013 C01J 118.5(5) . . ?
C00X C013 C01P 119.1(5) . . ?
C01P C013 C01J 122.4(5) . . ?
C00W C015 H015 120.7 . . ?
C01C C015 C00W 118.7(5) . . ?
C01C C015 H015 120.7 . . ?
O00K N016 O00C 118.3(5) . . ?
O00S N016 O00C 120.4(6) . . ?
O00S N016 O00K 121.3(6) . . ?
C00V C017 C00Z 119.4(5) . . ?
C00V C017 C01S 117.3(5) . . ?
C00Z C017 C01S 123.3(5) . . ?
O00L N018 O00I 119.6(6) . . ?
O00L N018 O00U 120.9(6) . . ?
O00U N018 O00I 119.5(6) . . ?
N00A C019 C01G 115.6(5) . . ?
N00A C019 C01V 122.3(5) . . ?
C01V C019 C01G 122.1(5) . . ?
C01I C01A Rh00 70.4(3) . . ?
C01I C01A C01W 108.5(5) . . ?
C01I C01A C025 126.9(6) . . ?
C01W C01A Rh00 70.1(3) . . ?
C01W C01A C025 124.5(6) . . ?
C025 C01A Rh00 126.5(4) . . ?
N008 C01B C00W 122.2(5) . . ?
N008 C01B H01B 118.9 . . ?
C00W C01B H01B 118.9 . . ?
C00O C01C H01C 120.1 . . ?
C015 C01C C00O 119.9(5) . . ?
C015 C01C H01C 120.1 . . ?
C00Y C01D H01D 120.0 . . ?
C00Z C01D C00Y 120.1(5) . . ?
C00Z C01D H01D 120.0 . . ?
C01N C01F Rh00 71.4(3) . . ?
C01N C01F C01W 107.9(5) . . ?
C01N C01F C027 125.0(6) . . ?
C01W C01F Rh00 69.7(3) . . ?
C01W C01F C027 126.7(6) . . ?
C027 C01F Rh00 129.9(4) . . ?
N00D C01G C019 114.7(5) . . ?
C01O C01G N00D 121.5(5) . . ?
C01O C01G C019 123.7(5) . . ?
O00H C01H O00N 124.9(6) . . ?
O00H C01H C00W 123.0(6) . . ?
O00N C01H C00W 112.2(5) . . ?
C01A C01I Rh00 70.7(3) . . ?
C01A C01I C01N 107.2(5) . . ?
C01A C01I C024 126.4(6) . . ?
C01N C01I Rh00 71.9(3) . . ?
C01N C01I C024 126.0(6) . . ?
C024 C01I Rh00 128.1(4) . . ?
O004 C01J O006 125.4(5) . . ?
O004 C01J C013 122.9(6) . . ?
O006 C01J C013 111.8(5) . . ?
C01R C01K Rh1 69.5(3) . . ?
C01R C01K C01T 107.8(5) . . ?
C01R C01K C021 126.5(6) . . ?
C01T C01K Rh1 69.7(3) . . ?
C01T C01K C021 125.7(5) . . ?
C021 C01K Rh1 126.9(4) . . ?
H01G C01L H01H 109.5 . . ?
H01G C01L H01I 109.5 . . ?
H01H C01L H01I 109.5 . . ?
C01R C01L H01G 109.5 . . ?
C01R C01L H01H 109.5 . . ?
C01R C01L H01I 109.5 . . ?
H01A C01M H01E 109.5 . . ?
H01A C01M H01F 109.5 . . ?
H01E C01M H01F 109.5 . . ?
C01W C01M H01A 109.5 . . ?
C01W C01M H01E 109.5 . . ?
C01W C01M H01F 109.5 . . ?
C01F C01N Rh00 70.2(3) . . ?
C01F C01N C01I 108.6(5) . . ?
C01F C01N C026 126.4(6) . . ?
C01I C01N Rh00 69.4(3) . . ?
C01I C01N C026 124.9(6) . . ?
C026 C01N Rh00 125.5(4) . . ?
C01G C01O H01O 119.5 . . ?
C01G C01O C01P 120.9(5) . . ?
C01P C01O H01O 119.5 . . ?
C013 C01P H01P 121.3 . . ?
C01O C01P C013 117.5(5) . . ?
C01O C01P H01P 121.3 . . ?
C011 C01Q H01J 109.5 . . ?
C011 C01Q H01K 109.5 . . ?
C011 C01Q H01L 109.5 . . ?
H01J C01Q H01K 109.5 . . ?
H01J C01Q H01L 109.5 . . ?
H01K C01Q H01L 109.5 . . ?
C01K C01R Rh1 72.1(3) . . ?
C01K C01R C01L 128.0(6) . . ?
C01K C01R C01U 108.3(5) . . ?
C01L C01R Rh1 127.6(4) . . ?
C01U C01R Rh1 71.2(3) . . ?
C01U C01R C01L 123.4(5) . . ?
O005 C01S C017 112.0(5) . . ?
O00P C01S O005 124.9(5) . . ?
O00P C01S C017 123.2(6) . . ?
C011 C01T Rh1 72.2(3) . . ?
C011 C01T C01K 107.9(6) . . ?
C011 C01T C01Y 125.8(6) . . ?
C01K C01T Rh1 71.2(3) . . ?
C01K C01T C01Y 126.1(6) . . ?
C01Y C01T Rh1 126.5(5) . . ?
C011 C01U Rh1 71.8(4) . . ?
C011 C01U C01R 107.2(5) . . ?
C011 C01U C020 126.5(6) . . ?
C01R C01U Rh1 69.1(3) . . ?
C01R C01U C020 126.0(6) . . ?
C020 C01U Rh1 129.0(5) . . ?
C019 C01V H01V 120.5 . . ?
C019 C01V C023 119.0(6) . . ?
C023 C01V H01V 120.5 . . ?
C01A C01W Rh00 70.8(3) . . ?
C01A C01W C01M 126.3(6) . . ?
C01F C01W Rh00 71.5(3) . . ?
C01F C01W C01A 107.6(5) . . ?
C01F C01W C01M 126.0(6) . . ?
C01M C01W Rh00 126.2(5) . . ?
N00A C01X H01X 118.9 . . ?
N00A C01X C022 122.2(6) . . ?
C022 C01X H01X 118.9 . . ?
C01T C01Y H01M 109.5 . . ?
C01T C01Y H01N 109.5 . . ?
C01T C01Y H01Q 109.5 . . ?
H01M C01Y H01N 109.5 . . ?
H01M C01Y H01Q 109.5 . . ?
H01N C01Y H01Q 109.5 . . ?
O00B C01Z C022 111.6(5) . . ?
O014 C01Z O00B 125.4(6) . . ?
O014 C01Z C022 123.0(6) . . ?
C01U C020 H02M 109.5 . . ?
C01U C020 H02N 109.5 . . ?
C01U C020 H02O 109.5 . . ?
H02M C020 H02N 109.5 . . ?
H02M C020 H02O 109.5 . . ?
H02N C020 H02O 109.5 . . ?
C01K C021 H02P 109.5 . . ?
C01K C021 H02Q 109.5 . . ?
C01K C021 H02R 109.5 . . ?
H02P C021 H02Q 109.5 . . ?
H02P C021 H02R 109.5 . . ?
H02Q C021 H02R 109.5 . . ?
C01X C022 C01Z 122.1(6) . . ?
C023 C022 C01X 119.9(5) . . ?
C023 C022 C01Z 117.8(6) . . ?
C01V C023 H023 120.8 . . ?
C022 C023 C01V 118.3(6) . . ?
C022 C023 H023 120.8 . . ?
C01I C024 H02A 109.5 . . ?
C01I C024 H02B 109.5 . . ?
C01I C024 H02C 109.5 . . ?
H02A C024 H02B 109.5 . . ?
H02A C024 H02C 109.5 . . ?
H02B C024 H02C 109.5 . . ?
C01A C025 H02D 109.5 . . ?
C01A C025 H02E 109.5 . . ?
C01A C025 H02F 109.5 . . ?
H02D C025 H02E 109.5 . . ?
H02D C025 H02F 109.5 . . ?
H02E C025 H02F 109.5 . . ?
C01N C026 H02G 109.5 . . ?
C01N C026 H02H 109.5 . . ?
C01N C026 H02I 109.5 . . ?
H02G C026 H02H 109.5 . . ?
H02G C026 H02I 109.5 . . ?
H02H C026 H02I 109.5 . . ?
C01F C027 H02J 109.5 . . ?
C01F C027 H02K 109.5 . . ?
C01F C027 H02L 109.5 . . ?
H02J C027 H02K 109.5 . . ?
H02J C027 H02L 109.5 . . ?
H02K C027 H02L 109.5 . . ?

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
Rh00 N008 C00O C00Y -2.5(7) . . . . ?
Rh00 N008 C00O C01C 175.7(4) . . . . ?
Rh00 N008 C01B C00W -175.3(5) . . . . ?
Rh00 N00F C00V C017 175.8(5) . . . . ?
Rh00 N00F C00Y C00O 2.6(7) . . . . ?
Rh00 N00F C00Y C01D -177.1(4) . . . . ?
Rh00 C01A C01I C01N 63.1(4) . . . . ?
Rh00 C01A C01I C024 -123.7(6) . . . . ?
Rh00 C01A C01W C01F -62.4(4) . . . . ?
Rh00 C01A C01W C01M 121.3(6) . . . . ?
Rh00 C01F C01N C01I -58.9(4) . . . . ?
Rh00 C01F C01N C026 120.1(6) . . . . ?
Rh00 C01F C01W C01A 61.9(4) . . . . ?
Rh00 C01F C01W C01M -121.8(6) . . . . ?
Rh00 C01I C01N C01F 59.4(4) . . . . ?
Rh00 C01I C01N C026 -119.5(6) . . . . ?
Rh1 N00A C019 C01G -3.4(6) . . . . ?
Rh1 N00A C019 C01V 175.9(5) . . . . ?
Rh1 N00A C01X C022 -172.8(4) . . . . ?
Rh1 N00D C00X C013 -175.7(4) . . . . ?
Rh1 N00D C01G C019 -6.2(6) . . . . ?
Rh1 N00D C01G C01O 176.4(5) . . . . ?
Rh1 C011 C01T C01K -62.7(4) . . . . ?
Rh1 C011 C01T C01Y 122.5(6) . . . . ?
Rh1 C011 C01U C01R 60.3(4) . . . . ?
Rh1 C011 C01U C020 -125.5(7) . . . . ?
Rh1 C01K C01R C01L 124.2(6) . . . . ?
Rh1 C01K C01R C01U -62.4(4) . . . . ?
Rh1 C01K C01T C011 63.3(4) . . . . ?
Rh1 C01K C01T C01Y -121.9(6) . . . . ?
Rh1 C01R C01U C011 -62.1(4) . . . . ?
Rh1 C01R C01U C020 123.8(6) . . . . ?
N008 C00O C00Y N00F 0.0(8) . . . . ?
N008 C00O C00Y C01D 179.6(6) . . . . ?
N008 C00O C01C C015 0.1(9) . . . . ?
N00A C019 C01G N00D 6.3(7) . . . . ?
N00A C019 C01G C01O -176.3(6) . . . . ?
N00A C019 C01V C023 -2.9(9) . . . . ?
N00A C01X C022 C01Z 172.5(6) . . . . ?
N00A C01X C022 C023 -1.9(9) . . . . ?
O00B C01Z C022 C01X 10.1(9) . . . . ?
O00B C01Z C022 C023 -175.4(6) . . . . ?
N00D C00X C013 C01J -179.4(5) . . . . ?
N00D C00X C013 C01P 0.0(9) . . . . ?
N00D C01G C01O C01P -0.6(9) . . . . ?
N00F C00V C017 C00Z 0.6(9) . . . . ?
N00F C00V C017 C01S -179.0(6) . . . . ?
N00F C00Y C01D C00Z 1.2(9) . . . . ?
C00O N008 C01B C00W -1.0(10) . . . . ?
C00O C00Y C01D C00Z -178.5(6) . . . . ?
C00V N00F C00Y C00O 178.1(6) . . . . ?
C00V N00F C00Y C01D -1.6(9) . . . . ?
C00V C017 C01S O005 175.3(6) . . . . ?
C00V C017 C01S O00P -5.2(9) . . . . ?
C00W C015 C01C C00O -1.1(9) . . . . ?
C00X N00D C01G C019 176.8(5) . . . . ?
C00X N00D C01G C01O -0.6(8) . . . . ?
C00X C013 C01J O004 -3.4(9) . . . . ?
C00X C013 C01J O006 174.9(6) . . . . ?
C00X C013 C01P C01O -1.2(9) . . . . ?
C00Y N00F C00V C017 0.7(9) . . . . ?
C00Y C00O C01C C015 178.2(5) . . . . ?
C00Z C017 C01S O005 -4.3(8) . . . . ?
C00Z C017 C01S O00P 175.3(6) . . . . ?
O014 C01Z C022 C01X -168.0(7) . . . . ?
O014 C01Z C022 C023 6.5(10) . . . . ?
C015 C00W C01B N008 0.0(10) . . . . ?
C015 C00W C01H O00H 176.6(6) . . . . ?
C015 C00W C01H O00N -3.1(9) . . . . ?
C017 C00Z C01D C00Y 0.1(9) . . . . ?
C019 N00A C01X C022 0.0(9) . . . . ?
C019 C01G C01O C01P -177.8(6) . . . . ?
C019 C01V C023 C022 1.0(9) . . . . ?
C01A C01I C01N Rh00 -62.3(4) . . . . ?
C01A C01I C01N C01F -2.9(7) . . . . ?
C01A C01I C01N C026 178.2(6) . . . . ?
C01B N008 C00O C00Y -177.3(6) . . . . ?
C01B N008 C00O C01C 1.0(9) . . . . ?
C01B C00W C015 C01C 1.0(9) . . . . ?
C01B C00W C01H O00H 0.4(10) . . . . ?
C01B C00W C01H O00N -179.4(6) . . . . ?
C01C C00O C00Y N00F -178.3(6) . . . . ?
C01C C00O C00Y C01D 1.4(9) . . . . ?
C01D C00Z C017 C00V -1.0(9) . . . . ?
C01D C00Z C017 C01S 178.5(6) . . . . ?
C01G N00D C00X C013 1.0(9) . . . . ?
C01G C019 C01V C023 176.3(6) . . . . ?
C01G C01O C01P C013 1.5(9) . . . . ?
C01H C00W C015 C01C -175.2(6) . . . . ?
C01H C00W C01B N008 176.5(6) . . . . ?
C01I C01A C01W Rh00 60.2(4) . . . . ?
C01I C01A C01W C01F -2.2(7) . . . . ?
C01I C01A C01W C01M -178.5(6) . . . . ?
C01J C013 C01P C01O 178.2(5) . . . . ?
C01K C01R C01U Rh1 63.0(4) . . . . ?
C01K C01R C01U C011 1.0(7) . . . . ?
C01K C01R C01U C020 -173.2(6) . . . . ?
C01L C01R C01U Rh1 -123.3(6) . . . . ?
C01L C01R C01U C011 174.7(6) . . . . ?
C01L C01R C01U C020 0.5(10) . . . . ?
C01N C01F C01W Rh00 -61.5(4) . . . . ?
C01N C01F C01W C01A 0.4(7) . . . . ?
C01N C01F C01W C01M 176.7(6) . . . . ?
C01P C013 C01J O004 177.3(6) . . . . ?
C01P C013 C01J O006 -4.5(8) . . . . ?
C01Q C011 C01T Rh1 -121.9(6) . . . . ?
C01Q C011 C01T C01K 175.5(6) . . . . ?
C01Q C011 C01T C01Y 0.7(10) . . . . ?
C01Q C011 C01U Rh1 122.3(6) . . . . ?
C01Q C011 C01U C01R -177.4(6) . . . . ?
C01Q C011 C01U C020 -3.2(10) . . . . ?
C01R C01K C01T Rh1 -59.3(4) . . . . ?
C01R C01K C01T C011 4.0(7) . . . . ?
C01R C01K C01T C01Y 178.8(6) . . . . ?
C01T C011 C01U Rh1 -58.8(4) . . . . ?
C01T C011 C01U C01R 1.5(7) . . . . ?
C01T C011 C01U C020 175.7(6) . . . . ?
C01T C01K C01R Rh1 59.4(4) . . . . ?
C01T C01K C01R C01L -176.4(6) . . . . ?
C01T C01K C01R C01U -3.0(7) . . . . ?
C01U C011 C01T Rh1 59.2(4) . . . . ?
C01U C011 C01T C01K -3.4(7) . . . . ?
C01U C011 C01T C01Y -178.2(6) . . . . ?
C01V C019 C01G N00D -173.0(6) . . . . ?
C01V C019 C01G C01O 4.4(9) . . . . ?
C01W C01A C01I Rh00 -60.0(4) . . . . ?
C01W C01A C01I C01N 3.1(7) . . . . ?
C01W C01A C01I C024 176.3(6) . . . . ?
C01W C01F C01N Rh00 60.4(4) . . . . ?
C01W C01F C01N C01I 1.5(7) . . . . ?
C01W C01F C01N C026 -179.5(6) . . . . ?
C01X N00A C019 C01G -176.9(5) . . . . ?
C01X N00A C019 C01V 2.4(9) . . . . ?
C01X C022 C023 C01V 1.3(9) . . . . ?
C01Z C022 C023 C01V -173.3(6) . . . . ?
C021 C01K C01R Rh1 -121.4(6) . . . . ?
C021 C01K C01R C01L 2.8(10) . . . . ?
C021 C01K C01R C01U 176.2(6) . . . . ?
C021 C01K C01T Rh1 121.5(6) . . . . ?
C021 C01K C01T C011 -175.2(6) . . . . ?
C021 C01K C01T C01Y -0.4(10) . . . . ?
C024 C01I C01N Rh00 124.5(6) . . . . ?
C024 C01I C01N C01F -176.1(6) . . . . ?
C024 C01I C01N C026 4.9(10) . . . . ?
C025 C01A C01I Rh00 121.5(6) . . . . ?
C025 C01A C01I C01N -175.4(6) . . . . ?
C025 C01A C01I C024 -2.2(10) . . . . ?
C025 C01A C01W Rh00 -121.3(6) . . . . ?
C025 C01A C01W C01F 176.4(6) . . . . ?
C025 C01A C01W C01M 0.1(10) . . . . ?
C027 C01F C01N Rh00 -126.2(6) . . . . ?
C027 C01F C01N C01I 174.9(6) . . . . ?
C027 C01F C01N C026 -6.2(10) . . . . ?
C027 C01F C01W Rh00 125.3(6) . . . . ?
C027 C01F C01W C01A -172.8(6) . . . . ?
C027 C01F C01W C01M 3.5(10) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.678
_oxdiff_exptl_absorpt_empirical_full_min 0.632
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.626(7)
2 0.374(7)

