# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_co_mj2
_database_code_depnum_ccdc_archive 'CCDC 1412103'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;
_audit_creation_date             
;
'Mon Mar 17 13:05:16 2014'
;

_audit_block_code                co_mj2
_audit_block_refno               1997
_audit_block_usercomment         'MJ6, needle, colourless'


_shelxl_version_number           2014-2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C8 H13 N2 O7 Rh, H2 O'
_chemical_formula_sum            'C8 H15 N2 O8 Rh'
_chemical_formula_weight         370.13
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      110(1)
_chemical_oxdiff_formula         'C8 H15 N2 O8 Rh'
_chemical_oxdiff_usercomment     'MJ6, needle, colourless'
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'
N N 0.0061 0.0033 '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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.94313(8)
_cell_length_b                   15.71268(18)
_cell_length_c                   11.09315(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.9886(10)
_cell_angle_gamma                90
_cell_volume                     1201.22(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24331
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      28.3910
_cell_measurement_theta_min      3.6780
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.1918
_exptl_crystal_size_mid          0.0712
_exptl_crystal_size_min          0.0460
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            66435
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.019
_diffrn_reflns_theta_min         3.185
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω and π scans'
_diffrn_orient_matrix_UB_11      0.0390670000
_diffrn_orient_matrix_UB_12      0.0122501000
_diffrn_orient_matrix_UB_13      0.0595328000
_diffrn_orient_matrix_UB_21      -0.0779616000
_diffrn_orient_matrix_UB_22      -0.0206650000
_diffrn_orient_matrix_UB_23      0.0238159000
_diffrn_orient_matrix_UB_31      0.0546857000
_diffrn_orient_matrix_UB_32      -0.0382168000
_diffrn_orient_matrix_UB_33      0.0061827000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2965
_reflns_number_total             3126
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-14); encifer 1.4 (CCDC, 2011)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.276
_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)+(0.0086P)²+2.0775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0527
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All O(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7C,H7D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Rh Rh 0.80842(3) 0.40971(2) 0.62923(2) 0.00728(6) Uani 1 1 d . . . . .
O1 O 0.9711(3) 0.39496(11) 0.98744(15) 0.0129(4) Uani 1 1 d . . . . .
O2 O 0.9555(2) 0.37247(11) 0.78865(14) 0.0101(3) Uani 1 1 d . . . . .
O3 O 1.1205(3) 0.22784(12) 0.49295(17) 0.0196(4) Uani 1 1 d . . . . .
O4 O 1.0121(2) 0.35735(11) 0.53236(15) 0.0115(3) Uani 1 1 d . . . . .
O5 O 0.5014(3) 0.38854(11) 0.30370(16) 0.0156(4) Uani 1 1 d . . . . .
O6 O 0.6660(2) 0.44501(11) 0.46834(15) 0.0108(3) Uani 1 1 d . . . . .
O7 O 0.9292(3) 0.52982(12) 0.65661(17) 0.0136(4) Uani 1 1 d . . . . .
H7A H 0.935(4) 0.559(2) 0.601(3) 0.016 Uiso 1 1 d R . . . .
H7B H 1.027(5) 0.5323(19) 0.703(3) 0.016 Uiso 1 1 d R . . . .
O8 O 1.2184(3) 0.54412(14) 0.82941(18) 0.0204(4) Uani 1 1 d . . . . .
H8A H 1.164(5) 0.567(2) 0.883(3) 0.024 Uiso 1 1 d R . . . .
H8B H 1.299(5) 0.577(2) 0.810(3) 0.024 Uiso 1 1 d R . . . .
N1 N 0.5989(3) 0.43822(13) 0.73498(18) 0.0101(4) Uani 1 1 d . . . . .
H1 H 0.543(4) 0.4826(19) 0.713(3) 0.012 Uiso 1 1 d R . . . .
N2 N 0.6786(3) 0.29711(12) 0.59819(17) 0.0081(4) Uani 1 1 d . . . . .
C1 C 0.8870(3) 0.40220(15) 0.8833(2) 0.0102(4) Uani 1 1 d . . . . .
C2 C 0.6952(4) 0.45026(16) 0.8606(2) 0.0118(5) Uani 1 1 d . . . . .
H2A H 0.6076 0.4302 0.9187 0.014 Uiso 1 1 calc R . . . .
H2B H 0.7194 0.5117 0.8754 0.014 Uiso 1 1 calc R . . . .
C3 C 0.4535(3) 0.36775(16) 0.7177(2) 0.0128(5) Uani 1 1 d . . . . .
H3A H 0.3574 0.3800 0.6464 0.015 Uiso 1 1 calc R . . . .
H3B H 0.3835 0.3635 0.7901 0.015 Uiso 1 1 calc R . . . .
C4 C 0.5557(4) 0.28406(16) 0.6987(2) 0.0121(5) Uani 1 1 d . . . . .
H4A H 0.6377 0.2671 0.7741 0.015 Uiso 1 1 calc R . . . .
H4B H 0.4591 0.2386 0.6766 0.015 Uiso 1 1 calc R . . . .
C5 C 0.8406(3) 0.23514(15) 0.5969(2) 0.0115(5) Uani 1 1 d . . . . .
H5A H 0.7924 0.1829 0.5533 0.014 Uiso 1 1 calc R . . . .
H5B H 0.8908 0.2192 0.6813 0.014 Uiso 1 1 calc R . . . .
C6 C 1.0036(3) 0.27429(16) 0.5343(2) 0.0116(5) Uani 1 1 d . . . . .
C7 C 0.5581(3) 0.29997(15) 0.4757(2) 0.0108(5) Uani 1 1 d . . . . .
H7C H 0.5987 0.2530 0.4249 0.013 Uiso 1 1 calc R . . . .
H7D H 0.4202 0.2907 0.4865 0.013 Uiso 1 1 calc R . . . .
C8 C 0.5765(3) 0.38313(15) 0.4103(2) 0.0101(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh O2 2.0183(16) . ?
Rh O4 2.0497(17) . ?
Rh O6 2.0102(16) . ?
Rh O7 2.0723(18) . ?
Rh N1 2.027(2) . ?
Rh N2 1.9964(19) . ?
O1 C1 1.234(3) . ?
O2 C1 1.292(3) . ?
O3 C6 1.221(3) . ?
O4 C6 1.307(3) . ?
O5 C8 1.236(3) . ?
O6 C8 1.284(3) . ?
N1 C2 1.483(3) . ?
N1 C3 1.495(3) . ?
N2 C4 1.498(3) . ?
N2 C5 1.489(3) . ?
N2 C7 1.507(3) . ?
C1 C2 1.525(3) . ?
C3 C4 1.521(3) . ?
C5 C6 1.528(3) . ?
C7 C8 1.507(3) . ?

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
O2 Rh O4 92.01(7) . . ?
O2 Rh O7 89.03(7) . . ?
O2 Rh N1 83.06(7) . . ?
O4 Rh O7 98.62(7) . . ?
O6 Rh O2 178.62(7) . . ?
O6 Rh O4 86.64(7) . . ?
O6 Rh O7 91.45(7) . . ?
O6 Rh N1 98.21(8) . . ?
N1 Rh O4 169.01(8) . . ?
N1 Rh O7 91.14(8) . . ?
N2 Rh O2 93.66(7) . . ?
N2 Rh O4 83.09(7) . . ?
N2 Rh O6 85.90(7) . . ?
N2 Rh O7 176.77(8) . . ?
N2 Rh N1 87.42(8) . . ?
C1 O2 Rh 114.23(15) . . ?
C6 O4 Rh 110.92(15) . . ?
C8 O6 Rh 113.08(15) . . ?
C2 N1 Rh 107.39(15) . . ?
C2 N1 C3 115.79(19) . . ?
C3 N1 Rh 106.46(14) . . ?
C4 N2 Rh 106.21(14) . . ?
C4 N2 C7 111.77(18) . . ?
C5 N2 Rh 104.81(14) . . ?
C5 N2 C4 114.62(18) . . ?
C5 N2 C7 110.37(18) . . ?
C7 N2 Rh 108.57(14) . . ?
O1 C1 O2 123.3(2) . . ?
O1 C1 C2 120.3(2) . . ?
O2 C1 C2 116.4(2) . . ?
N1 C2 C1 112.15(19) . . ?
N1 C3 C4 109.80(19) . . ?
N2 C4 C3 107.63(19) . . ?
N2 C5 C6 110.07(19) . . ?
O3 C6 O4 123.9(2) . . ?
O3 C6 C5 119.5(2) . . ?
O4 C6 C5 116.5(2) . . ?
C8 C7 N2 112.92(19) . . ?
O5 C8 O6 123.3(2) . . ?
O5 C8 C7 118.0(2) . . ?
O6 C8 C7 118.6(2) . . ?

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
Rh O2 C1 O1 -170.84(18) . . . . ?
Rh O2 C1 C2 7.4(3) . . . . ?
Rh O4 C6 O3 -173.08(19) . . . . ?
Rh O4 C6 C5 4.5(2) . . . . ?
Rh O6 C8 O5 -170.33(19) . . . . ?
Rh O6 C8 C7 10.8(3) . . . . ?
Rh N1 C2 C1 -25.1(2) . . . . ?
Rh N1 C3 C4 34.1(2) . . . . ?
Rh N2 C4 C3 43.3(2) . . . . ?
Rh N2 C5 C6 -38.6(2) . . . . ?
Rh N2 C7 C8 2.7(2) . . . . ?
O1 C1 C2 N1 -169.1(2) . . . . ?
O2 C1 C2 N1 12.5(3) . . . . ?
N1 C3 C4 N2 -52.5(2) . . . . ?
N2 C5 C6 O3 -158.8(2) . . . . ?
N2 C5 C6 O4 23.5(3) . . . . ?
N2 C7 C8 O5 171.9(2) . . . . ?
N2 C7 C8 O6 -9.2(3) . . . . ?
C2 N1 C3 C4 -85.2(2) . . . . ?
C3 N1 C2 C1 93.6(2) . . . . ?
C4 N2 C5 C6 -154.60(19) . . . . ?
C4 N2 C7 C8 119.5(2) . . . . ?
C5 N2 C4 C3 158.51(19) . . . . ?
C5 N2 C7 C8 -111.7(2) . . . . ?
C7 N2 C4 C3 -75.0(2) . . . . ?
C7 N2 C5 C6 78.1(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3 1 -15 0.0071 -3.3793 0.6345 -14.7104 -1.0000 -0.1000 -0.3000
-4 19 5 0.0692 -3.5574 19.2822 5.0858 0.4000 0.0000 -0.9000
4 -19 -5 0.0556 3.5574 -19.2822 -5.0858 -0.4000 0.0000 0.9000
3 -1 13 0.0361 3.1159 -1.2352 13.3271 0.9000 0.1000 0.3000
9 -11 -2 0.0343 8.8310 -11.2060 -1.8095 0.1000 -0.5000 0.9000
4 20 -5 0.0998 3.5202 19.9703 -4.7396 0.1000 -0.8000 -0.6000
-4 -19 3 0.0818 -4.2959 -18.6954 3.3065 -0.2000 0.8000 0.5000
-9 11 2 0.0204 -8.8310 11.2060 1.8095 -0.1000 0.5000 -0.9000

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_cell_oxdiff_length_a            6.94267(8)
_cell_oxdiff_length_b            15.71330(15)
_cell_oxdiff_length_c            11.09354(8)
_cell_oxdiff_angle_alpha         90.0171(7)
_cell_oxdiff_angle_beta          96.9921(8)
_cell_oxdiff_angle_gamma         89.9948(9)
_cell_oxdiff_volume              1201.22(2)
_cell_oxdiff_measurement_reflns_used 24331
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -83.00    9.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6942  -77.0000 -150.0000 184

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00  -24.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6942   79.0000 -169.4187 52

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   25.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6942   79.0000  -88.4943 150

#__ type_ start__ end____ width___ exp.time_
  4 omega   28.00   82.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723   19.0000  -60.0000 108

#__ type_ start__ end____ width___ exp.time_
  5 omega  -48.00   46.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723  -77.0000    0.0000 188

#__ type_ start__ end____ width___ exp.time_
  6 omega   -3.00   69.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723   57.0000    0.0000 144

#__ type_ start__ end____ width___ exp.time_
  7 omega   44.00   70.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723   57.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega   -2.00   41.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723   57.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
  9 omega  -48.00   38.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723  -57.0000 -180.0000 172

#__ type_ start__ end____ width___ exp.time_
 10 omega   17.00   49.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723  -77.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
 11 omega  -36.00   48.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723  -77.0000  120.0000 168

#__ type_ start__ end____ width___ exp.time_
 12 omega   -1.00   87.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723   77.0000  120.0000 176

#__ type_ start__ end____ width___ exp.time_
 13 omega  -40.00   50.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6942   57.0000  150.0000 180

#__ type_ start__ end____ width___ exp.time_
 14 omega  -50.00   40.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723  -57.0000   30.0000 180

#__ type_ start__ end____ width___ exp.time_
 15 omega   -3.00   88.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723   57.0000  -60.0000 182

#__ type_ start__ end____ width___ exp.time_
 16 omega  -51.00   49.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723  -77.0000  120.0000 200

#__ type_ start__ end____ width___ exp.time_
 17 omega  -50.00   40.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723  -57.0000 -120.0000 180

#__ type_ start__ end____ width___ exp.time_
 18 omega  -50.00   40.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723  -57.0000  -30.0000 180

#__ type_ start__ end____ width___ exp.time_
 19 omega   -3.00   88.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723   57.0000   60.0000 182

#__ type_ start__ end____ width___ exp.time_
 20 omega   -3.00   88.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723   57.0000 -180.0000 182

#__ type_ start__ end____ width___ exp.time_
 21 omega  -54.00   44.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723  -38.0000  120.0000 196

#__ type_ start__ end____ width___ exp.time_
 22 omega   -7.00   91.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723   38.0000 -180.0000 196

#__ type_ start__ end____ width___ exp.time_
 23 omega  -92.00   54.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6942    0.0000  120.0000 292

#__ type_ start__ end____ width___ exp.time_
 24 omega  -92.00   54.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6942    0.0000    0.0000 292

#__ type_ start__ end____ width___ exp.time_
 25 omega  -87.00    3.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6942  -57.0000  -30.0000 180

#__ type_ start__ end____ width___ exp.time_
 26 omega  -92.00   54.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6942    0.0000  240.0000 292

#__ type_ start__ end____ width___ exp.time_
 27 omega  -54.00   92.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723    0.0000    0.0000 292

#__ type_ start__ end____ width___ exp.time_
 28 omega  -54.00   92.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723    0.0000  240.0000 292

#__ type_ start__ end____ width___ exp.time_
 29 phi      0.00   61.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
  40.0000   18.7723    0.0000     -     122

#__ type_ start__ end____ width___ exp.time_
 30 omega  -54.00   92.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723    0.0000  120.0000 292

#__ type_ start__ end____ width___ exp.time_
 31 omega  -51.00   49.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7723  -77.0000   30.0000 200

;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .
_diffrn_measurement_specimen_support 'polyimid foil'
####################################################################### 
# 
# 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_co_mj1
_database_code_depnum_ccdc_archive 'CCDC 1412104'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;
_audit_creation_date             
;
'Thu Dec 19 10:06:43 2013'
;

_audit_block_code                co_mj1
_audit_block_refno               1935
_audit_block_usercomment         'MJ1, needle, light yellow'


_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C8 H13 Cl N2 Na O7 Rh'
_chemical_formula_sum            'C8 H13 Cl N2 Na O7 Rh'
_chemical_formula_weight         410.55
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            'light yellow'
_diffrn_ambient_temperature      110(1)
_chemical_oxdiff_formula         'C8 H13 Cl1 N2 Na1 O7 Rh1'
_chemical_oxdiff_usercomment     'MJ!, needle, light yellow'
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'
Na Na 0.1353 0.1239 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4003(6)
_cell_length_b                   6.9326(3)
_cell_length_c                   14.9772(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.328(6)
_cell_angle_gamma                90
_cell_volume                     1257.62(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5181
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      70.3120
_cell_measurement_theta_min      5.9660
_shelx_estimated_absorpt_T_max   0.342
_shelx_estimated_absorpt_T_min   0.342
_exptl_absorpt_coefficient_mu    13.639
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.019
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24110
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.930
_diffrn_reflns_theta_min         3.649
_diffrn_detector_area_resol_mean 15.9241
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -66.00  -28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega  -30.00   27.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
  3 omega   31.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
  4 omega  -23.00   12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega  -44.00  -10.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega   28.00   73.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
  7 omega    7.00   32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   79.0000 -126.3749 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   14.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   77.0000   86.1044 29

#__ type_ start__ end____ width___ exp.time_
  9 omega    7.00   35.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   78.0000   24.2354 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   77.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   77.0000   86.1044 30

#__ type_ start__ end____ width___ exp.time_
 11 omega   13.00   40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   77.0000  162.2834 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   11.00   36.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   79.0000  127.9101 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   11.00   36.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   79.0000  110.3464 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   10.00   35.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000  -64.4804 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   82.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   77.0000  162.2834 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   14.00   39.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000 -133.9779 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   18.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -25.8856 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   20.00   62.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000   30.0386 42

#__ type_ start__ end____ width___ exp.time_
 19 omega   75.00  118.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000   30.0386 43

#__ type_ start__ end____ width___ exp.time_
 20 omega   25.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -141.9763 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   28.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 22 omega  -17.00   74.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -80.0000  134.7536 91

#__ type_ start__ end____ width___ exp.time_
 23 omega   28.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   25.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   34.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega   30.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 27 omega   25.00   50.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 28 omega   25.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
 29 omega   32.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   25.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   28.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   24.00   50.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega  -16.00   75.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 34 omega   35.00   61.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega   91.00  120.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
 36 omega   29.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000 -145.2601 26

#__ type_ start__ end____ width___ exp.time_
 37 omega   33.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   74.0000   75.6908 27

#__ type_ start__ end____ width___ exp.time_
 38 omega   29.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  -91.6824 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   41.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   65.0000  162.5400 28

#__ type_ start__ end____ width___ exp.time_
 40 omega   39.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   70.0000 -154.2596 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   40.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   73.0000   53.6324 26

#__ type_ start__ end____ width___ exp.time_
 42 omega   -7.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000  -80.0000 -103.1858 101

#__ type_ start__ end____ width___ exp.time_
 43 omega   38.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   75.0000  -32.5168 62

#__ type_ start__ end____ width___ exp.time_
 44 omega   41.00   67.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   70.0000  177.7395 26

#__ type_ start__ end____ width___ exp.time_
 45 omega   89.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   70.0000   97.8133 26

#__ type_ start__ end____ width___ exp.time_
 46 omega   43.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   70.0000   97.8133 26

#__ type_ start__ end____ width___ exp.time_
 47 omega   41.00   67.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   74.0000  117.8696 26

#__ type_ start__ end____ width___ exp.time_
 48 omega   54.00   80.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   47.0000  -95.3630 26

#__ type_ start__ end____ width___ exp.time_
 49 omega   49.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   69.0000 -168.7216 44

#__ type_ start__ end____ width___ exp.time_
 50 omega   46.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   76.0000    5.3710 55

#__ type_ start__ end____ width___ exp.time_
 51 omega   48.00   75.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   70.0000   89.4960 27

#__ type_ start__ end____ width___ exp.time_
 52 omega   64.00   90.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   62.0000  145.2380 26

#__ type_ start__ end____ width___ exp.time_
 53 omega   54.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   69.0000  -99.3057 30

#__ type_ start__ end____ width___ exp.time_
 54 omega   58.00  146.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   57.0000  111.1474 88

#__ type_ start__ end____ width___ exp.time_
 55 omega   51.00   77.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   77.0000   65.7593 26

#__ type_ start__ end____ width___ exp.time_
 56 omega   49.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   77.0000  156.8516 37

#__ type_ start__ end____ width___ exp.time_
 57 omega   52.00   80.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   70.0000  123.8227 28

#__ type_ start__ end____ width___ exp.time_
 58 omega   56.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   66.0000  -62.3555 27

#__ type_ start__ end____ width___ exp.time_
 59 omega   51.00   82.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   73.0000 -148.8278 31

#__ type_ start__ end____ width___ exp.time_
 60 omega   54.00   80.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   74.0000   60.4349 26

#__ type_ start__ end____ width___ exp.time_
 61 omega   60.00   86.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   76.0000  107.6633 26

#__ type_ start__ end____ width___ exp.time_
 62 omega   52.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000   77.0000  -30.2759 30

#__ type_ start__ end____ width___ exp.time_
 63 omega   66.00  129.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   69.0000  -20.7405 63

#__ type_ start__ end____ width___ exp.time_
 64 omega   67.00   93.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   57.0000  -54.7177 26

#__ type_ start__ end____ width___ exp.time_
 65 omega  120.00  146.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   72.0000   36.3296 26

#__ type_ start__ end____ width___ exp.time_
 66 omega   59.00   85.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       86.0000   72.0000   36.3296 26

#__ type_ start__ end____ width___ exp.time_
 67 omega   62.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   73.0000   -2.3968 29

#__ type_ start__ end____ width___ exp.time_
 68 omega   64.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   72.0000  172.8564 45

#__ type_ start__ end____ width___ exp.time_
 69 omega  135.00  164.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   72.0000 -108.5596 29

#__ type_ start__ end____ width___ exp.time_
 70 omega   71.00   97.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   72.0000 -108.5596 26

#__ type_ start__ end____ width___ exp.time_
 71 omega   75.00  138.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   48.0000   -0.1091 63

#__ type_ start__ end____ width___ exp.time_
 72 omega   78.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       98.0000   51.0000 -133.3074 37

#__ type_ start__ end____ width___ exp.time_
 73 omega   82.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0000   69.0000  165.4435 39

#__ type_ start__ end____ width___ exp.time_
 74 omega   44.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   48.3059 56

#__ type_ start__ end____ width___ exp.time_
 75 omega   68.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000  172.9031 53

#__ type_ start__ end____ width___ exp.time_
 76 omega   81.00  152.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   74.0000  -67.4293 71

#__ type_ start__ end____ width___ exp.time_
 77 omega   83.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
 78 omega   87.00  114.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   66.4197 27

#__ type_ start__ end____ width___ exp.time_
 79 omega   38.00   64.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   66.4197 26

#__ type_ start__ end____ width___ exp.time_
 80 omega   86.00  111.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 81 omega   85.00  162.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -90.0000 77

#__ type_ start__ end____ width___ exp.time_
 82 omega   78.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 83 omega   80.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 84 omega   86.00  117.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
 85 omega   85.00  175.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 86 omega   86.00  175.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
 87 omega  137.00  171.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
 88 omega   80.00  131.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
 89 omega   88.00  113.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 90 omega   85.00  122.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
 91 omega   80.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 98

#__ type_ start__ end____ width___ exp.time_
 92 omega   69.00  101.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -121.3686 32

#__ type_ start__ end____ width___ exp.time_
 93 omega  126.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 94 omega   38.00   64.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -121.3686 26

#__ type_ start__ end____ width___ exp.time_
 95 omega   78.00  104.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 96 omega   80.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 97 omega  117.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 61

#__ type_ start__ end____ width___ exp.time_
 98 omega   80.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 99 omega  115.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 62

#__ type_ start__ end____ width___ exp.time_
100 omega   79.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
101 omega   85.00  174.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
102 omega   85.00  170.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   57.0000 85

#__ type_ start__ end____ width___ exp.time_
103 omega   66.00  112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -83.5885 46

#__ type_ start__ end____ width___ exp.time_
104 omega   78.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
105 omega   78.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
106 omega   85.00  111.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
107 omega  118.00  174.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000 -120.0000 56

#__ type_ start__ end____ width___ exp.time_
108 omega   80.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
109 omega   37.00  103.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  118.9690 66

#__ type_ start__ end____ width___ exp.time_
110 omega   46.00  136.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -17.3161 90

;
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1268105000
_diffrn_orient_matrix_UB_12      -0.0152972000
_diffrn_orient_matrix_UB_13      0.0524469000
_diffrn_orient_matrix_UB_21      -0.0079913000
_diffrn_orient_matrix_UB_22      -0.2190655000
_diffrn_orient_matrix_UB_23      -0.0191829000
_diffrn_orient_matrix_UB_31      0.0061256000
_diffrn_orient_matrix_UB_32      0.0341818000
_diffrn_orient_matrix_UB_33      -0.0991427000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1861
_reflns_number_total             2410
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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  
'encif (Wadepohl, 2009-14); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_shelxl_version_number           2014/7
_computing_structure_solution    'DIRDIF (Beurskens et al., 1999-2008)'
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.030
_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)+(0.0363P)²+1.5851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.3 times of:
  All O(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7C,H7D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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
Rh Rh 0.21269(2) -0.00361(5) 0.05553(2) 0.01192(11) Uani 1 1 d . . . . .
Cl Cl 0.17691(9) -0.09126(18) 0.19084(9) 0.0222(3) Uani 1 1 d . . . . .
Na Na 0.47899(15) -0.3395(3) 0.21814(15) 0.0304(5) Uani 1 1 d . . . . .
O1 O 0.0049(3) -0.2676(5) -0.1909(3) 0.0280(8) Uani 1 1 d . . . . .
O2 O 0.0857(2) -0.1650(5) -0.0361(2) 0.0160(7) Uani 1 1 d . . . . .
O3 O 0.4457(3) -0.2996(6) 0.0128(3) 0.0351(10) Uani 1 1 d . . . . .
O4 O 0.3210(2) -0.2260(5) 0.0670(2) 0.0185(7) Uani 1 1 d . . . . .
O5 O 0.3696(2) 0.4205(5) 0.2413(2) 0.0227(7) Uani 1 1 d . . . . .
O6 O 0.3383(2) 0.1646(5) 0.1446(2) 0.0178(7) Uani 1 1 d . . . . .
O7 O 0.4359(3) -0.1150(6) 0.3189(3) 0.0299(9) Uani 1 1 d . . . . .
H7A H 0.368(5) -0.113(9) 0.290(5) 0.039 Uiso 1 1 d R . . . .
H7B H 0.457(5) -0.123(9) 0.384(5) 0.039 Uiso 1 1 d R . . . .
N1 N 0.2350(3) 0.0633(6) -0.0653(3) 0.0150(8) Uani 1 1 d . . . . .
N2 N 0.1247(3) 0.2448(6) 0.0318(3) 0.0167(8) Uani 1 1 d . . . . .
H2 H 0.063(4) 0.228(8) 0.034(4) 0.020 Uiso 1 1 d R . . . .
C1 C 0.0744(3) -0.1694(7) -0.1265(4) 0.0177(10) Uani 1 1 d . . . . .
C2 C 0.1539(3) -0.0504(7) -0.1512(3) 0.0177(10) Uani 1 1 d . . . . .
H2A H 0.1952 -0.1375 -0.1757 0.021 Uiso 1 1 calc R . . . .
H2B H 0.1110 0.0399 -0.2053 0.021 Uiso 1 1 calc R . . . .
C3 C 0.3502(3) 0.0000(8) -0.0421(4) 0.0203(10) Uani 1 1 d . . . . .
H3A H 0.4033 0.0997 -0.0019 0.024 Uiso 1 1 calc R . . . .
H3B H 0.3587 -0.0171 -0.1041 0.024 Uiso 1 1 calc R . . . .
C4 C 0.3742(4) -0.1903(8) 0.0148(4) 0.0229(11) Uani 1 1 d . . . . .
C5 C 0.2145(4) 0.2757(7) -0.0804(4) 0.0178(10) Uani 1 1 d . . . . .
H5A H 0.2038 0.3128 -0.1477 0.021 Uiso 1 1 calc R . . . .
H5B H 0.2782 0.3486 -0.0319 0.021 Uiso 1 1 calc R . . . .
C6 C 0.1115(3) 0.3197(7) -0.0663(4) 0.0207(10) Uani 1 1 d . . . . .
H6A H 0.0990 0.4608 -0.0695 0.025 Uiso 1 1 calc R . . . .
H6B H 0.0467 0.2584 -0.1197 0.025 Uiso 1 1 calc R . . . .
C7 C 0.1855(3) 0.3757(7) 0.1164(4) 0.0186(10) Uani 1 1 d . . . . .
H7C H 0.1500 0.3727 0.1623 0.022 Uiso 1 1 calc R . . . .
H7D H 0.1807 0.5094 0.0917 0.022 Uiso 1 1 calc R . . . .
C8 C 0.3058(4) 0.3201(7) 0.1720(3) 0.0181(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh Cl 2.3532(12) . ?
Rh O2 2.008(3) . ?
Rh O4 2.074(3) . ?
Rh O6 2.013(3) . ?
Rh N1 2.011(4) . ?
Rh N2 2.031(4) . ?
Na Na 3.5754(10) 2_655 ?
Na Na 3.5754(10) 2_645 ?
Na O3 2.925(5) . ?
Na O4 2.474(3) . ?
Na O5 2.584(4) 2_645 ?
Na O5 2.339(4) 1_545 ?
Na O6 2.432(3) 2_645 ?
Na O7 2.408(5) 2_645 ?
Na O7 2.404(5) . ?
Na C4 2.942(6) . ?
Na C8 2.862(5) 2_645 ?
O1 C1 1.221(6) . ?
O2 C1 1.297(6) . ?
O3 C4 1.231(6) . ?
O4 C4 1.287(6) . ?
O5 Na 2.584(4) 2_655 ?
O5 Na 2.339(4) 1_565 ?
O5 C8 1.238(6) . ?
O6 Na 2.432(3) 2_655 ?
O6 C8 1.294(6) . ?
O7 Na 2.408(5) 2_655 ?
O7 H7A 0.83(6) . ?
O7 H7B 0.89(7) . ?
N1 C2 1.504(6) . ?
N1 C3 1.495(5) . ?
N1 C5 1.497(6) . ?
N2 H2 0.85(5) . ?
N2 C6 1.495(6) . ?
N2 C7 1.487(6) . ?
C1 C2 1.512(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.529(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.514(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C7 C8 1.514(6) . ?
C8 Na 2.862(5) 2_655 ?

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
O2 Rh Cl 91.11(10) . . ?
O2 Rh O4 90.05(12) . . ?
O2 Rh O6 178.33(13) . . ?
O2 Rh N1 85.55(14) . . ?
O2 Rh N2 95.39(13) . . ?
O4 Rh Cl 97.46(10) . . ?
O6 Rh Cl 89.99(10) . . ?
O6 Rh O4 91.05(12) . . ?
O6 Rh N2 83.30(14) . . ?
N1 Rh Cl 176.63(10) . . ?
N1 Rh O4 82.97(14) . . ?
N1 Rh O6 93.34(14) . . ?
N1 Rh N2 86.90(16) . . ?
N2 Rh Cl 93.02(12) . . ?
N2 Rh O4 168.09(14) . . ?
Na Na Na 151.62(12) 2_655 2_645 ?
O3 Na Na 97.17(11) . 2_655 ?
O3 Na Na 107.94(12) . 2_645 ?
O3 Na C4 24.23(12) . . ?
O4 Na Na 84.92(10) . 2_655 ?
O4 Na Na 121.85(11) . 2_645 ?
O4 Na O3 47.33(10) . . ?
O4 Na O5 105.78(13) . 2_645 ?
O4 Na C4 25.68(12) . . ?
O4 Na C8 131.33(15) . 2_645 ?
O5 Na Na 46.20(10) 1_545 2_645 ?
O5 Na Na 40.79(9) 2_645 2_655 ?
O5 Na Na 126.53(11) 2_645 2_645 ?
O5 Na Na 133.42(14) 1_545 2_655 ?
O5 Na O3 86.16(12) 2_645 . ?
O5 Na O3 113.53(13) 1_545 . ?
O5 Na O4 90.95(12) 1_545 . ?
O5 Na O5 160.03(10) 1_545 2_645 ?
O5 Na O6 110.54(14) 1_545 2_645 ?
O5 Na O7 91.92(15) 1_545 . ?
O5 Na O7 81.85(14) 1_545 2_645 ?
O5 Na C4 88.71(14) 2_645 . ?
O5 Na C4 110.57(14) 1_545 . ?
O5 Na C8 136.99(15) 1_545 2_645 ?
O5 Na C8 25.63(12) 2_645 2_645 ?
O6 Na Na 78.40(11) 2_645 2_645 ?
O6 Na Na 77.08(11) 2_645 2_655 ?
O6 Na O3 122.24(13) 2_645 . ?
O6 Na O4 158.04(14) 2_645 . ?
O6 Na O5 52.27(11) 2_645 2_645 ?
O6 Na C4 137.15(15) 2_645 . ?
O6 Na C8 26.76(12) 2_645 2_645 ?
O7 Na Na 120.84(15) . 2_645 ?
O7 Na Na 42.06(11) . 2_655 ?
O7 Na Na 41.96(11) 2_645 2_645 ?
O7 Na Na 142.61(14) 2_645 2_655 ?
O7 Na O3 72.97(14) 2_645 . ?
O7 Na O3 128.99(15) . . ?
O7 Na O4 110.21(15) 2_645 . ?
O7 Na O4 91.56(14) . . ?
O7 Na O5 101.89(14) 2_645 2_645 ?
O7 Na O5 77.06(13) . 2_645 ?
O7 Na O6 83.51(13) . 2_645 ?
O7 Na O6 78.42(13) 2_645 2_645 ?
O7 Na O7 157.34(12) . 2_645 ?
O7 Na C4 106.61(15) . . ?
O7 Na C4 95.96(16) 2_645 . ?
O7 Na C8 88.79(14) 2_645 2_645 ?
O7 Na C8 80.95(14) . 2_645 ?
C4 Na Na 124.61(14) . 2_645 ?
C4 Na Na 83.48(12) . 2_655 ?
C8 Na Na 102.50(12) 2_645 2_645 ?
C8 Na Na 57.79(11) 2_645 2_655 ?
C8 Na O3 103.35(14) 2_645 . ?
C8 Na C4 112.12(15) 2_645 . ?
C1 O2 Rh 114.4(3) . . ?
C4 O3 Na 78.6(3) . . ?
Rh O4 Na 127.35(16) . . ?
C4 O4 Rh 110.9(3) . . ?
C4 O4 Na 97.9(3) . . ?
Na O5 Na 93.01(11) 1_565 2_655 ?
C8 O5 Na 121.9(3) . 1_565 ?
C8 O5 Na 89.8(3) . 2_655 ?
Rh O6 Na 143.85(17) . 2_655 ?
C8 O6 Rh 113.1(3) . . ?
C8 O6 Na 95.5(3) . 2_655 ?
Na O7 Na 95.98(14) . 2_655 ?
Na O7 H7A 101(4) . . ?
Na O7 H7A 113(4) 2_655 . ?
Na O7 H7B 127(4) . . ?
Na O7 H7B 110(4) 2_655 . ?
H7A O7 H7B 109(6) . . ?
C2 N1 Rh 108.5(3) . . ?
C3 N1 Rh 105.0(3) . . ?
C3 N1 C2 110.0(4) . . ?
C3 N1 C5 115.4(4) . . ?
C5 N1 Rh 105.9(3) . . ?
C5 N1 C2 111.6(3) . . ?
Rh N2 H2 112(4) . . ?
C6 N2 Rh 106.4(3) . . ?
C6 N2 H2 112(4) . . ?
C7 N2 Rh 107.6(3) . . ?
C7 N2 H2 104(4) . . ?
C7 N2 C6 114.6(4) . . ?
O1 C1 O2 123.1(4) . . ?
O1 C1 C2 119.3(4) . . ?
O2 C1 C2 117.6(4) . . ?
N1 C2 C1 113.8(4) . . ?
N1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N1 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
N1 C3 C4 109.4(4) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
O3 C4 Na 77.1(3) . . ?
O3 C4 O4 122.3(5) . . ?
O3 C4 C3 119.8(5) . . ?
O4 C4 Na 56.4(2) . . ?
O4 C4 C3 117.8(4) . . ?
C3 C4 Na 140.7(3) . . ?
N1 C5 H5A 110.3 . . ?
N1 C5 H5B 110.3 . . ?
N1 C5 C6 107.3(4) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.3 . . ?
C6 C5 H5B 110.3 . . ?
N2 C6 C5 109.6(4) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7C 109.1 . . ?
N2 C7 H7D 109.1 . . ?
N2 C7 C8 112.3(4) . . ?
H7C C7 H7D 107.9 . . ?
C8 C7 H7C 109.1 . . ?
C8 C7 H7D 109.1 . . ?
O5 C8 Na 64.5(2) . 2_655 ?
O5 C8 O6 121.9(4) . . ?
O5 C8 C7 120.6(4) . . ?
O6 C8 Na 57.8(2) . 2_655 ?
O6 C8 C7 117.5(4) . . ?
C7 C8 Na 171.4(3) . 2_655 ?

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
O7 H7A Cl 0.83(6) 2.35(7) 3.171(4) 173(6) .
O7 H7B O3 0.89(7) 2.07(7) 2.912(6) 157(5) 4_556
N2 H2 O2 0.85(5) 2.05(5) 2.901(5) 175(5) 3

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
Rh O2 C1 O1 176.4(4) . . . . ?
Rh O2 C1 C2 -1.9(5) . . . . ?
Rh O4 C4 Na 135.1(3) . . . . ?
Rh O4 C4 O3 177.7(4) . . . . ?
Rh O4 C4 C3 0.6(5) . . . . ?
Rh O6 C8 Na 157.4(3) . . . 2_655 ?
Rh O6 C8 O5 165.4(4) . . . . ?
Rh O6 C8 C7 -14.4(5) . . . . ?
Rh N1 C2 C1 4.1(4) . . . . ?
Rh N1 C3 C4 38.7(4) . . . . ?
Rh N1 C5 C6 -44.4(4) . . . . ?
Rh N2 C6 C5 -35.4(4) . . . . ?
Rh N2 C7 C8 19.8(5) . . . . ?
Na O3 C4 O4 -35.3(4) . . . . ?
Na O3 C4 C3 141.7(4) . . . . ?
Na O4 C4 O3 42.6(5) . . . . ?
Na O4 C4 C3 -134.5(4) . . . . ?
Na O5 C8 Na 93.4(3) 1_565 . . 2_655 ?
Na O5 C8 O6 -7.5(5) 2_655 . . . ?
Na O5 C8 O6 85.9(5) 1_565 . . . ?
Na O5 C8 C7 -94.3(5) 1_565 . . . ?
Na O5 C8 C7 172.2(4) 2_655 . . . ?
Na O6 C8 O5 8.0(5) 2_655 . . . ?
Na O6 C8 C7 -171.7(4) 2_655 . . . ?
O1 C1 C2 N1 -179.9(4) . . . . ?
O2 C1 C2 N1 -1.5(6) . . . . ?
N1 C3 C4 Na -97.1(5) . . . . ?
N1 C3 C4 O3 155.6(4) . . . . ?
N1 C3 C4 O4 -27.2(6) . . . . ?
N1 C5 C6 N2 54.2(5) . . . . ?
N2 C7 C8 O5 176.0(4) . . . . ?
N2 C7 C8 O6 -4.2(6) . . . . ?
C2 N1 C3 C4 -77.9(5) . . . . ?
C2 N1 C5 C6 73.4(5) . . . . ?
C3 N1 C2 C1 118.4(4) . . . . ?
C3 N1 C5 C6 -160.1(4) . . . . ?
C5 N1 C2 C1 -112.2(4) . . . . ?
C5 N1 C3 C4 154.9(4) . . . . ?
C6 N2 C7 C8 -98.3(5) . . . . ?
C7 N2 C6 C5 83.4(5) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4 2 -9 0.0420 4.0025 1.9904 -9.0093 0.0046 -0.2952 0.9858
7 0 2 0.0078 7.0050 0.0039 1.9966 0.9930 -0.0951 -0.1549
-6 0 -3 0.0116 -6.0051 -0.0043 -2.9979 -0.9187 0.1064 0.2603
-1 4 5 0.0740 -0.9861 3.9954 5.0006 0.0761 -0.9633 -0.3652
2 -3 -7 0.0683 1.9883 -2.9986 -7.0032 -0.0693 0.7753 0.6040
-4 -1 10 0.0233 -3.9990 -0.9917 10.0092 0.0330 0.0572 -1.0507
-8 0 1 0.0100 -7.9999 0.0033 0.9943 -0.9624 0.0441 -0.1475
8 0 -1 0.0100 7.9999 -0.0033 -0.9943 0.9624 -0.0441 0.1475

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            13.4005(6)
_cell_oxdiff_length_b            6.9319(3)
_cell_oxdiff_length_c            14.9810(7)
_cell_oxdiff_angle_alpha         90.009(4)
_cell_oxdiff_angle_beta          115.347(5)
_cell_oxdiff_angle_gamma         90.033(4)
_cell_oxdiff_volume              1257.62(10)
_cell_oxdiff_measurement_reflns_used 5181
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Agilent EOS'
_diffrn_measurement_specimen_support 'polyimid foil'



