# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_Compound_3a
_database_code_depnum_ccdc_archive 'CCDC 1505896'
_audit_update_record             
;
2017-08-20 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;

_audit_creation_date             2016-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 N4'
_chemical_formula_sum            'C28 H20 N4'
_chemical_formula_weight         412.48
_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'

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

_cell_length_a                   10.4482(2)
_cell_length_b                   7.41078(18)
_cell_length_c                   13.6312(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.538(3)
_cell_angle_gamma                90
_cell_volume                     1016.89(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4583
_cell_measurement_temperature    172.95(10)
_cell_measurement_theta_max      60.2040
_cell_measurement_theta_min      6.8380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7873
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        60.064
_diffrn_reflns_theta_max         60.064
_diffrn_reflns_theta_min         6.860
_diffrn_ambient_temperature      172.95(10)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -93.00  -53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.3584  178.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega    9.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       32.3584   46.0000 -139.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega   76.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       32.3584 -178.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       32.3584  178.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
  5 omega -130.00 -105.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -92.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  122.00  148.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  112.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  125.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   38.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
  8 omega   83.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   38.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   19.00   46.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -25.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   18.00   58.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -38.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega   52.00   78.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000 -112.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   22.00   90.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000 -112.0000  150.0000 68

#__ type_ start__ end____ width___ exp.time_
 13 omega   56.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   25.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 14 omega  125.00  166.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   25.0000  -60.0000 41

#__ type_ start__ end____ width___ exp.time_
 15 omega   29.00   70.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -38.0000  150.0000 41

#__ type_ start__ end____ width___ exp.time_
 16 omega   17.00   42.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -38.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   92.00  141.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  112.0000  -60.0000 49

#__ type_ start__ end____ width___ exp.time_
 18 omega   27.00   75.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -46.0000 -108.0000 48

#__ type_ start__ end____ width___ exp.time_
 19 omega  124.00  152.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   38.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
 20 omega -103.00   -9.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.3584  -57.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
 21 omega -105.00    1.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.3584  -77.0000    0.0000 106

#__ type_ start__ end____ width___ exp.time_
 22 omega -103.00   -9.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.3584  -57.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
 23 omega   35.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       32.3584  178.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
 24 omega -147.00 -110.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -77.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 25 omega -147.00  -42.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -76.0000  166.5838 105

#__ type_ start__ end____ width___ exp.time_
 26 omega -147.00  -42.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -77.0000   90.0000 105

#__ type_ start__ end____ width___ exp.time_
 27 omega -147.00  -44.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -74.0000  -35.0000 103

#__ type_ start__ end____ width___ exp.time_
 28 omega   17.00  132.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -92.0000 -120.0000 115

#__ type_ start__ end____ width___ exp.time_
 29 omega   59.00  164.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   38.0000  150.0000 105

#__ type_ start__ end____ width___ exp.time_
 30 omega   17.00  132.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -92.0000   60.0000 115

#__ type_ start__ end____ width___ exp.time_
 31 omega   59.00  163.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   74.0000   35.0000 104

#__ type_ start__ end____ width___ exp.time_
 32 omega   64.00  161.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   64.0000 -150.0000 97
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1040400000
_diffrn_orient_matrix_UB_12      -0.0996692000
_diffrn_orient_matrix_UB_13      0.0840777000
_diffrn_orient_matrix_UB_21      0.1109023000
_diffrn_orient_matrix_UB_22      0.0670720000
_diffrn_orient_matrix_UB_23      -0.0460898000
_diffrn_orient_matrix_UB_31      0.0172965000
_diffrn_orient_matrix_UB_32      0.1696676000
_diffrn_orient_matrix_UB_33      0.0675471000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1456
_reflns_number_total             1512
_reflns_odcompleteness_completeness 96.78
_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 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_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         0.127
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.070
_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)+(0.0430P)²+0.2220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0778
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
N1 N 0.60102(9) 0.40314(12) 0.31258(7) 0.0234(3) Uani 1 1 d . . . . .
N2 N 0.49037(9) 0.46579(13) 0.14363(7) 0.0271(3) Uani 1 1 d . . . . .
C4 C 0.81606(11) 0.36483(15) 0.40098(8) 0.0252(3) Uani 1 1 d . . . . .
C10 C 0.48155(11) 0.40067(15) 0.23253(8) 0.0229(3) Uani 1 1 d . . . . .
C9 C 0.72724(10) 0.35905(15) 0.30295(8) 0.0238(3) Uani 1 1 d . . . . .
C2 C 0.61234(11) 0.43941(15) 0.41566(8) 0.0237(3) Uani 1 1 d . . . . .
C11 C 0.36489(11) 0.33203(16) 0.24840(9) 0.0286(3) Uani 1 1 d . . . . .
C1 C 0.50150(11) 0.50334(16) 0.45141(9) 0.0262(3) Uani 1 1 d . . . . .
C3 C 0.74160(11) 0.41780(15) 0.46957(9) 0.0257(3) Uani 1 1 d . . . . .
C5 C 0.94983(11) 0.31979(17) 0.41362(9) 0.0314(3) Uani 1 1 d . . . . .
C8 C 0.76925(11) 0.31162(16) 0.21762(9) 0.0288(3) Uani 1 1 d . . . . .
C13 C 0.25682(12) 0.41357(17) 0.07726(9) 0.0333(3) Uani 1 1 d . . . . .
C14 C 0.37859(12) 0.46870(17) 0.06739(9) 0.0312(3) Uani 1 1 d . . . . .
C12 C 0.25072(12) 0.34204(17) 0.16942(10) 0.0336(3) Uani 1 1 d . . . . .
C6 C 0.99097(12) 0.26977(19) 0.32968(10) 0.0371(3) Uani 1 1 d . . . . .
C7 C 0.90138(12) 0.26653(19) 0.23283(10) 0.0357(3) Uani 1 1 d . . . . .
H1 H 0.4256(12) 0.5529(18) 0.4001(10) 0.034(3) Uiso 1 1 d . . . . .
H8 H 0.7068(12) 0.3106(16) 0.1497(10) 0.028(3) Uiso 1 1 d . . . . .
H11 H 0.3672(12) 0.2772(18) 0.3139(10) 0.032(3) Uiso 1 1 d . . . . .
H12 H 0.1674(14) 0.2981(19) 0.1783(10) 0.041(4) Uiso 1 1 d . . . . .
H13 H 0.1765(14) 0.4236(19) 0.0188(11) 0.042(4) Uiso 1 1 d . . . . .
H5 H 1.0115(13) 0.3235(17) 0.4829(11) 0.034(3) Uiso 1 1 d . . . . .
H14 H 0.3869(12) 0.5130(19) 0.0002(11) 0.036(3) Uiso 1 1 d . . . . .
H3 H 0.7776(11) 0.4422(16) 0.5422(10) 0.025(3) Uiso 1 1 d . . . . .
H7 H 0.9330(13) 0.2317(19) 0.1723(11) 0.042(4) Uiso 1 1 d . . . . .
H6 H 1.0858(14) 0.2372(19) 0.3375(10) 0.042(4) Uiso 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
N1 C10 1.4211(14) . ?
N1 C9 1.3985(14) . ?
N1 C2 1.4042(14) . ?
N2 C10 1.3304(14) . ?
N2 C14 1.3395(15) . ?
C4 C9 1.4086(16) . ?
C4 C3 1.4224(16) . ?
C4 C5 1.4020(16) . ?
C10 C11 1.3901(16) . ?
C9 C8 1.3939(16) . ?
C2 C1 1.4510(16) . ?
C2 C3 1.3631(16) . ?
C11 C12 1.3782(17) . ?
C11 H11 0.975(13) . ?
C1 C1 1.334(2) 3_666 ?
C1 H1 0.978(13) . ?
C3 H3 0.977(12) . ?
C5 C6 1.3766(17) . ?
C5 H5 0.990(14) . ?
C8 C7 1.3809(17) . ?
C8 H8 0.980(13) . ?
C13 C14 1.3768(17) . ?
C13 C12 1.3806(18) . ?
C13 H13 0.993(14) . ?
C14 H14 0.999(14) . ?
C12 H12 0.966(14) . ?
C6 C7 1.3991(18) . ?
C6 H6 0.997(14) . ?
C7 H7 1.001(14) . ?

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
C9 N1 C10 125.55(9) . . ?
C9 N1 C2 108.05(9) . . ?
C2 N1 C10 126.30(9) . . ?
C10 N2 C14 116.99(10) . . ?
C9 C4 C3 107.13(10) . . ?
C5 C4 C9 119.42(10) . . ?
C5 C4 C3 133.45(11) . . ?
N2 C10 N1 115.71(9) . . ?
N2 C10 C11 123.51(10) . . ?
C11 C10 N1 120.78(10) . . ?
N1 C9 C4 107.59(9) . . ?
C8 C9 N1 130.76(10) . . ?
C8 C9 C4 121.64(10) . . ?
N1 C2 C1 122.53(10) . . ?
C3 C2 N1 108.82(10) . . ?
C3 C2 C1 128.46(10) . . ?
C10 C11 H11 119.1(7) . . ?
C12 C11 C10 118.05(11) . . ?
C12 C11 H11 122.8(7) . . ?
C2 C1 H1 116.7(7) . . ?
C1 C1 C2 123.67(14) 3_666 . ?
C1 C1 H1 119.6(7) 3_666 . ?
C4 C3 H3 126.0(7) . . ?
C2 C3 C4 108.39(10) . . ?
C2 C3 H3 125.5(7) . . ?
C4 C5 H5 118.9(7) . . ?
C6 C5 C4 119.00(11) . . ?
C6 C5 H5 122.1(7) . . ?
C9 C8 H8 120.8(7) . . ?
C7 C8 C9 117.47(11) . . ?
C7 C8 H8 121.8(7) . . ?
C14 C13 C12 118.16(11) . . ?
C14 C13 H13 120.3(8) . . ?
C12 C13 H13 121.6(8) . . ?
N2 C14 C13 123.77(11) . . ?
N2 C14 H14 116.4(7) . . ?
C13 C14 H14 119.8(7) . . ?
C11 C12 C13 119.35(11) . . ?
C11 C12 H12 120.3(8) . . ?
C13 C12 H12 120.4(8) . . ?
C5 C6 C7 120.66(11) . . ?
C5 C6 H6 119.9(8) . . ?
C7 C6 H6 119.4(8) . . ?
C8 C7 C6 121.79(11) . . ?
C8 C7 H7 118.4(8) . . ?
C6 C7 H7 119.8(8) . . ?

_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_Complex4
_database_code_depnum_ccdc_archive 'CCDC 1556417'
_audit_update_record             
;
2017-08-20 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2 (C25 H27 N2 O2 Rh), 3(H2 O)'
_chemical_formula_sum            'C25 H30 N2 O3.50 Rh'
_chemical_formula_weight         517.42

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5997(3)
_cell_length_b                   11.3141(5)
_cell_length_c                   23.5957(9)
_cell_angle_alpha                89.880(3)
_cell_angle_beta                 86.923(3)
_cell_angle_gamma                89.086(3)
_cell_volume                     2292.21(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7071
_cell_measurement_theta_min      2.7560
_cell_measurement_theta_max      62.2010

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_absorpt_coefficient_mu    6.278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.28329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlis RED; (Oxford Diffraction, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini S Ultra diffractomerter'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13070
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.75
_diffrn_reflns_theta_max         62.14
_reflns_number_total             7094
_reflns_number_gt                6506
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0988P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7094
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1411
_refine_ls_wR_factor_gt          0.1369
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.43941(3) 0.29953(2) 0.384710(12) 0.01997(14) Uani 1 1 d . . .
O1 O 0.3868(3) 0.1251(2) 0.36088(12) 0.0277(6) Uani 1 1 d . . .
O2 O 0.1377(4) 0.1575(3) 0.34358(15) 0.0392(8) Uani 1 1 d . . .
N1 N 0.4052(4) 0.2110(3) 0.49938(15) 0.0231(7) Uani 1 1 d . . .
N2 N 0.6036(4) 0.2090(3) 0.43140(15) 0.0223(7) Uani 1 1 d . . .
C1 C 0.4084(6) 0.3819(4) 0.30072(19) 0.0307(10) Uani 1 1 d . . .
C2 C 0.5665(6) 0.3973(4) 0.31349(19) 0.0294(10) Uani 1 1 d . . .
C3 C 0.5645(5) 0.4613(4) 0.36666(19) 0.0259(9) Uani 1 1 d . . .
C4 C 0.4057(5) 0.4880(4) 0.3842(2) 0.0279(9) Uani 1 1 d . . .
C5 C 0.3079(5) 0.4353(4) 0.34429(19) 0.0288(9) Uani 1 1 d . . .
C6 C 0.3580(7) 0.3171(4) 0.2501(2) 0.0413(12) Uani 1 1 d . . .
H6A H 0.3526 0.3718 0.2180 0.062 Uiso 1 1 calc R . .
H6B H 0.2552 0.2833 0.2587 0.062 Uiso 1 1 calc R . .
H6C H 0.4333 0.2534 0.2403 0.062 Uiso 1 1 calc R . .
C7 C 0.7081(6) 0.3614(4) 0.2773(2) 0.0416(12) Uani 1 1 d . . .
H7A H 0.7338 0.4243 0.2499 0.062 Uiso 1 1 calc R . .
H7B H 0.6871 0.2885 0.2569 0.062 Uiso 1 1 calc R . .
H7C H 0.7960 0.3479 0.3014 0.062 Uiso 1 1 calc R . .
C8 C 0.7054(5) 0.4994(4) 0.3954(2) 0.0374(11) Uani 1 1 d . . .
H8A H 0.7400 0.5754 0.3797 0.056 Uiso 1 1 calc R . .
H8B H 0.7887 0.4400 0.3892 0.056 Uiso 1 1 calc R . .
H8C H 0.6801 0.5078 0.4362 0.056 Uiso 1 1 calc R . .
C9 C 0.3533(6) 0.5649(4) 0.4331(2) 0.0365(11) Uani 1 1 d . . .
H9A H 0.3483 0.6474 0.4205 0.055 Uiso 1 1 calc R . .
H9B H 0.4272 0.5571 0.4632 0.055 Uiso 1 1 calc R . .
H9C H 0.2499 0.5406 0.4478 0.055 Uiso 1 1 calc R . .
C10 C 0.1337(6) 0.4471(4) 0.3441(2) 0.0402(11) Uani 1 1 d . . .
H10A H 0.1056 0.5173 0.3223 0.060 Uiso 1 1 calc R . .
H10B H 0.0903 0.4549 0.3832 0.060 Uiso 1 1 calc R . .
H10C H 0.0914 0.3767 0.3268 0.060 Uiso 1 1 calc R . .
C11 C 0.3180(5) 0.2695(4) 0.45808(18) 0.0243(9) Uani 1 1 d . . .
C12 C 0.1724(5) 0.2905(4) 0.48241(19) 0.0285(9) Uani 1 1 d . . .
H12A H 0.0887 0.3275 0.4641 0.034 Uiso 1 1 calc R . .
C13 C 0.1654(5) 0.2484(4) 0.53948(18) 0.0268(9) Uani 1 1 d . . .
C14 C 0.0502(5) 0.2527(4) 0.5838(2) 0.0359(11) Uani 1 1 d . . .
H14A H -0.0511 0.2826 0.5772 0.043 Uiso 1 1 calc R . .
C15 C 0.0854(6) 0.2128(5) 0.6372(2) 0.0416(12) Uani 1 1 d . . .
H15A H 0.0089 0.2183 0.6677 0.050 Uiso 1 1 calc R . .
C16 C 0.2312(6) 0.1650(4) 0.6466(2) 0.0394(11) Uani 1 1 d . . .
H16A H 0.2522 0.1367 0.6834 0.047 Uiso 1 1 calc R . .
C17 C 0.3467(6) 0.1576(4) 0.60375(19) 0.0349(10) Uani 1 1 d . . .
H17A H 0.4461 0.1244 0.6105 0.042 Uiso 1 1 calc R . .
C18 C 0.3132(5) 0.2000(4) 0.55054(17) 0.0249(9) Uani 1 1 d . . .
C21 C 0.5532(5) 0.1714(4) 0.48385(17) 0.0233(9) Uani 1 1 d . . .
C22 C 0.6455(5) 0.0981(4) 0.51573(18) 0.0294(9) Uani 1 1 d . . .
H22A H 0.6081 0.0706 0.5519 0.035 Uiso 1 1 calc R . .
C23 C 0.7926(6) 0.0657(4) 0.4942(2) 0.0376(11) Uani 1 1 d . . .
H23A H 0.8573 0.0158 0.5157 0.045 Uiso 1 1 calc R . .
C24 C 0.8457(5) 0.1061(4) 0.4411(2) 0.0355(10) Uani 1 1 d . . .
H24A H 0.9472 0.0859 0.4260 0.043 Uiso 1 1 calc R . .
C25 C 0.7481(5) 0.1753(4) 0.41159(19) 0.0302(10) Uani 1 1 d . . .
H25A H 0.7833 0.2017 0.3749 0.036 Uiso 1 1 calc R . .
C31 C 0.2559(5) 0.0932(4) 0.34762(18) 0.0283(10) Uani 1 1 d . . .
C32 C 0.2456(6) -0.0373(4) 0.3336(2) 0.0411(12) Uani 1 1 d . . .
H32A H 0.1391 -0.0552 0.3239 0.062 Uiso 1 1 calc R . .
H32B H 0.2730 -0.0845 0.3666 0.062 Uiso 1 1 calc R . .
H32C H 0.3180 -0.0564 0.3013 0.062 Uiso 1 1 calc R . .
Rh1A Rh 0.40973(3) 0.70809(2) 0.118379(11) 0.01969(14) Uani 1 1 d . . .
O1A O 0.2963(3) 0.8719(3) 0.13598(12) 0.0290(7) Uani 1 1 d . . .
O2A O 0.4836(4) 0.9336(3) 0.18997(15) 0.0421(8) Uani 1 1 d . . .
N1A N 0.3871(4) 0.7804(3) 0.00190(15) 0.0261(8) Uani 1 1 d . . .
N2A N 0.5703(4) 0.8028(3) 0.06710(16) 0.0262(8) Uani 1 1 d . . .
C1A C 0.5362(5) 0.6265(4) 0.18982(19) 0.0278(9) Uani 1 1 d . . .
C2A C 0.3757(6) 0.6339(4) 0.20523(19) 0.0292(10) Uani 1 1 d . . .
C3A C 0.2901(5) 0.5702(4) 0.16457(19) 0.0273(9) Uani 1 1 d . . .
C4A C 0.4029(5) 0.5199(4) 0.12436(19) 0.0271(9) Uani 1 1 d . . .
C5A C 0.5531(5) 0.5569(4) 0.1384(2) 0.0292(10) Uani 1 1 d . . .
C6A C 0.6652(7) 0.6758(5) 0.2225(2) 0.0452(12) Uani 1 1 d . . .
H6AA H 0.6954 0.6184 0.2512 0.068 Uiso 1 1 calc R . .
H6AB H 0.6294 0.7494 0.2411 0.068 Uiso 1 1 calc R . .
H6AC H 0.7551 0.6918 0.1965 0.068 Uiso 1 1 calc R . .
C7A C 0.3041(7) 0.7003(4) 0.25506(19) 0.0416(12) Uani 1 1 d . . .
H7AA H 0.3019 0.6492 0.2887 0.062 Uiso 1 1 calc R . .
H7AB H 0.1976 0.7248 0.2472 0.062 Uiso 1 1 calc R . .
H7AC H 0.3659 0.7703 0.2620 0.062 Uiso 1 1 calc R . .
C8A C 0.1180(6) 0.5485(4) 0.1679(2) 0.0426(12) Uani 1 1 d . . .
H8AA H 0.0960 0.4792 0.1919 0.064 Uiso 1 1 calc R . .
H8AB H 0.0829 0.5342 0.1297 0.064 Uiso 1 1 calc R . .
H8AC H 0.0628 0.6178 0.1843 0.064 Uiso 1 1 calc R . .
C9A C 0.3694(7) 0.4351(4) 0.0776(2) 0.0398(11) Uani 1 1 d . . .
H9AA H 0.3737 0.3539 0.0921 0.060 Uiso 1 1 calc R . .
H9AB H 0.4473 0.4440 0.0461 0.060 Uiso 1 1 calc R . .
H9AC H 0.2655 0.4520 0.0642 0.060 Uiso 1 1 calc R . .
C10A C 0.7051(6) 0.5245(4) 0.1084(2) 0.0410(12) Uani 1 1 d . . .
H10D H 0.7474 0.4524 0.1252 0.061 Uiso 1 1 calc R . .
H10E H 0.7785 0.5891 0.1121 0.061 Uiso 1 1 calc R . .
H10F H 0.6892 0.5108 0.0681 0.061 Uiso 1 1 calc R . .
C11A C 0.2993(5) 0.7219(4) 0.04558(17) 0.0238(8) Uani 1 1 d . . .
C12A C 0.1602(5) 0.6935(4) 0.02580(19) 0.0320(10) Uani 1 1 d . . .
H12B H 0.0790 0.6537 0.0466 0.038 Uiso 1 1 calc R . .
C13A C 0.1557(5) 0.7334(4) -0.03178(19) 0.0313(10) Uani 1 1 d . . .
C14A C 0.0426(6) 0.7266(5) -0.0724(2) 0.0424(12) Uani 1 1 d . . .
H14B H -0.0554 0.6921 -0.0629 0.051 Uiso 1 1 calc R . .
C15A C 0.0750(8) 0.7702(5) -0.1262(2) 0.0523(16) Uani 1 1 d . . .
H15B H -0.0005 0.7645 -0.1539 0.063 Uiso 1 1 calc R . .
C16A C 0.2173(8) 0.8228(5) -0.1403(2) 0.0509(14) Uani 1 1 d . . .
H16B H 0.2371 0.8530 -0.1775 0.061 Uiso 1 1 calc R . .
C17A C 0.3306(7) 0.8317(5) -0.1009(2) 0.0434(12) Uani 1 1 d . . .
H17B H 0.4276 0.8675 -0.1107 0.052 Uiso 1 1 calc R . .
C18A C 0.2985(5) 0.7869(4) -0.04675(18) 0.0283(9) Uani 1 1 d . . .
C21A C 0.5292(5) 0.8259(4) 0.01394(18) 0.0271(9) Uani 1 1 d . . .
C22A C 0.6252(6) 0.8923(4) -0.0232(2) 0.0403(12) Uani 1 1 d . . .
H22B H 0.5940 0.9101 -0.0603 0.048 Uiso 1 1 calc R . .
C23A C 0.7640(6) 0.9312(5) -0.0057(2) 0.0462(13) Uani 1 1 d . . .
H23B H 0.8303 0.9762 -0.0306 0.055 Uiso 1 1 calc R . .
C24A C 0.8082(6) 0.9048(5) 0.0486(2) 0.0436(12) Uani 1 1 d . . .
H24B H 0.9056 0.9296 0.0611 0.052 Uiso 1 1 calc R . .
C25A C 0.7070(5) 0.8416(4) 0.0840(2) 0.0344(10) Uani 1 1 d . . .
H25B H 0.7351 0.8250 0.1216 0.041 Uiso 1 1 calc R . .
C31A C 0.3599(5) 0.9469(4) 0.16696(18) 0.0275(10) Uani 1 1 d . . .
C32A C 0.2665(6) 1.0610(4) 0.1748(2) 0.0419(12) Uani 1 1 d . . .
H32D H 0.3217 1.1149 0.1989 0.063 Uiso 1 1 calc R . .
H32E H 0.1640 1.0439 0.1929 0.063 Uiso 1 1 calc R . .
H32F H 0.2534 1.0980 0.1378 0.063 Uiso 1 1 calc R . .
O1W O 0.6163(4) 0.0626(3) 0.27226(15) 0.0462(9) Uani 1 1 d . . .
H1WA H 0.5474 0.0804 0.2981 0.055 Uiso 1 1 d R . .
H1WB H 0.5737 0.0226 0.2470 0.055 Uiso 1 1 d R . .
O2W O 0.9365(4) 0.0620(4) 0.26113(15) 0.0534(10) Uani 1 1 d . . .
H2WA H 0.9837 0.0926 0.2881 0.064 Uiso 1 1 d R . .
H2WB H 0.8390 0.0671 0.2690 0.064 Uiso 1 1 d R . .
O3W O 0.9801(5) -0.1501(4) 0.1871(2) 0.0769(15) Uani 1 1 d . . .
H3WA H 1.0714 -0.1459 0.1717 0.092 Uiso 1 1 d R . .
H3WB H 0.9644 -0.0905 0.2087 0.092 Uiso 1 1 d R . .


_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
Rh1 C11 2.004(4) . ?
Rh1 N2 2.091(3) . ?
Rh1 O1 2.115(3) . ?
Rh1 C5 2.146(4) . ?
Rh1 C4 2.147(4) . ?
Rh1 C3 2.168(4) . ?
Rh1 C1 2.215(4) . ?
Rh1 C2 2.253(4) . ?
O1 C31 1.244(6) . ?
O2 C31 1.248(6) . ?
N1 C21 1.374(6) . ?
N1 C18 1.414(5) . ?
N1 C11 1.417(6) . ?
N2 C25 1.353(6) . ?
N2 C21 1.359(5) . ?
C1 C2 1.422(7) . ?
C1 C5 1.435(7) . ?
C1 C6 1.491(7) . ?
C2 C3 1.449(7) . ?
C2 C7 1.501(7) . ?
C3 C4 1.434(7) . ?
C3 C8 1.490(7) . ?
C4 C5 1.433(7) . ?
C4 C9 1.492(7) . ?
C5 C10 1.502(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.367(6) . ?
C12 C13 1.426(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.401(6) . ?
C13 C18 1.413(7) . ?
C14 C15 1.386(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.380(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.386(6) . ?
C17 H17A 0.9500 . ?
C21 C22 1.387(6) . ?
C22 C23 1.382(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.389(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.358(7) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C31 C32 1.518(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Rh1A C11A 2.012(4) . ?
Rh1A N2A 2.093(4) . ?
Rh1A O1A 2.112(3) . ?
Rh1A C4A 2.135(4) . ?
Rh1A C3A 2.145(4) . ?
Rh1A C5A 2.159(4) . ?
Rh1A C2A 2.219(4) . ?
Rh1A C1A 2.244(4) . ?
O1A C31A 1.270(6) . ?
O2A C31A 1.227(6) . ?
N1A C21A 1.378(6) . ?
N1A C18A 1.412(6) . ?
N1A C11A 1.414(5) . ?
N2A C25A 1.342(6) . ?
N2A C21A 1.345(6) . ?
C1A C2A 1.409(7) . ?
C1A C5A 1.447(7) . ?
C1A C6A 1.500(7) . ?
C2A C3A 1.442(7) . ?
C2A C7A 1.495(7) . ?
C3A C4A 1.432(6) . ?
C3A C8A 1.502(7) . ?
C4A C5A 1.420(7) . ?
C4A C9A 1.506(6) . ?
C5A C10A 1.494(7) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.351(7) . ?
C12A C13A 1.433(6) . ?
C12A H12B 0.9500 . ?
C13A C18A 1.405(7) . ?
C13A C14A 1.406(7) . ?
C14A C15A 1.375(8) . ?
C14A H14B 0.9500 . ?
C15A C16A 1.393(10) . ?
C15A H15B 0.9500 . ?
C16A C17A 1.387(8) . ?
C16A H16B 0.9500 . ?
C17A C18A 1.389(7) . ?
C17A H17B 0.9500 . ?
C21A C22A 1.397(6) . ?
C22A C23A 1.364(8) . ?
C22A H22B 0.9500 . ?
C23A C24A 1.386(8) . ?
C23A H23B 0.9500 . ?
C24A C25A 1.380(7) . ?
C24A H24B 0.9500 . ?
C25A H25B 0.9500 . ?
C31A C32A 1.517(7) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 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
C11 Rh1 N2 78.23(15) . . ?
C11 Rh1 O1 87.47(14) . . ?
N2 Rh1 O1 81.50(12) . . ?
C11 Rh1 C5 104.23(17) . . ?
N2 Rh1 C5 163.51(16) . . ?
O1 Rh1 C5 114.74(15) . . ?
C11 Rh1 C4 96.58(17) . . ?
N2 Rh1 C4 124.86(16) . . ?
O1 Rh1 C4 153.62(15) . . ?
C5 Rh1 C4 39.01(18) . . ?
C11 Rh1 C3 123.34(16) . . ?
N2 Rh1 C3 99.71(15) . . ?
O1 Rh1 C3 148.94(14) . . ?
C5 Rh1 C3 65.08(17) . . ?
C4 Rh1 C3 38.81(17) . . ?
C11 Rh1 C1 139.80(18) . . ?
N2 Rh1 C1 141.96(16) . . ?
O1 Rh1 C1 96.60(14) . . ?
C5 Rh1 C1 38.38(18) . . ?
C4 Rh1 C1 63.87(18) . . ?
C3 Rh1 C1 63.35(17) . . ?
C11 Rh1 C2 160.23(17) . . ?
N2 Rh1 C2 108.44(15) . . ?
O1 Rh1 C2 111.69(14) . . ?
C5 Rh1 C2 64.11(17) . . ?
C4 Rh1 C2 64.14(17) . . ?
C3 Rh1 C2 38.21(17) . . ?
C1 Rh1 C2 37.11(18) . . ?
C31 O1 Rh1 124.2(3) . . ?
C21 N1 C18 131.7(4) . . ?
C21 N1 C11 118.4(3) . . ?
C18 N1 C11 109.8(3) . . ?
C25 N2 C21 118.2(4) . . ?
C25 N2 Rh1 125.4(3) . . ?
C21 N2 Rh1 116.1(3) . . ?
C2 C1 C5 109.7(4) . . ?
C2 C1 C6 124.1(5) . . ?
C5 C1 C6 126.2(5) . . ?
C2 C1 Rh1 72.9(3) . . ?
C5 C1 Rh1 68.2(2) . . ?
C6 C1 Rh1 124.3(3) . . ?
C1 C2 C3 106.6(4) . . ?
C1 C2 C7 126.8(5) . . ?
C3 C2 C7 126.5(5) . . ?
C1 C2 Rh1 70.0(2) . . ?
C3 C2 Rh1 67.7(2) . . ?
C7 C2 Rh1 130.0(3) . . ?
C4 C3 C2 108.4(4) . . ?
C4 C3 C8 126.4(4) . . ?
C2 C3 C8 125.1(4) . . ?
C4 C3 Rh1 69.8(2) . . ?
C2 C3 Rh1 74.1(2) . . ?
C8 C3 Rh1 125.2(3) . . ?
C5 C4 C3 108.0(4) . . ?
C5 C4 C9 126.3(4) . . ?
C3 C4 C9 125.5(4) . . ?
C5 C4 Rh1 70.4(2) . . ?
C3 C4 Rh1 71.4(2) . . ?
C9 C4 Rh1 127.3(3) . . ?
C4 C5 C1 107.2(4) . . ?
C4 C5 C10 126.2(4) . . ?
C1 C5 C10 126.2(4) . . ?
C4 C5 Rh1 70.5(2) . . ?
C1 C5 Rh1 73.4(2) . . ?
C10 C5 Rh1 127.0(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 106.9(4) . . ?
C12 C11 Rh1 139.3(3) . . ?
N1 C11 Rh1 113.8(3) . . ?
C11 C12 C13 109.6(4) . . ?
C11 C12 H12A 125.2 . . ?
C13 C12 H12A 125.2 . . ?
C14 C13 C18 118.6(4) . . ?
C14 C13 C12 133.5(4) . . ?
C18 C13 C12 107.8(4) . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C17 C16 C15 121.6(5) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C16 C17 C18 118.0(5) . . ?
C16 C17 H17A 121.0 . . ?
C18 C17 H17A 121.0 . . ?
C17 C18 C13 121.8(4) . . ?
C17 C18 N1 132.3(4) . . ?
C13 C18 N1 105.9(4) . . ?
N2 C21 N1 112.9(4) . . ?
N2 C21 C22 121.0(4) . . ?
N1 C21 C22 126.0(4) . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 H22A 120.4 . . ?
C21 C22 H22A 120.4 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C25 C24 C23 118.0(4) . . ?
C25 C24 H24A 121.0 . . ?
C23 C24 H24A 121.0 . . ?
N2 C25 C24 123.7(4) . . ?
N2 C25 H25A 118.1 . . ?
C24 C25 H25A 118.1 . . ?
O1 C31 O2 126.6(4) . . ?
O1 C31 C32 114.6(4) . . ?
O2 C31 C32 118.8(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11A Rh1A N2A 78.34(15) . . ?
C11A Rh1A O1A 82.78(14) . . ?
N2A Rh1A O1A 86.73(13) . . ?
C11A Rh1A C4A 96.44(17) . . ?
N2A Rh1A C4A 124.97(15) . . ?
O1A Rh1A C4A 147.64(14) . . ?
C11A Rh1A C3A 104.38(17) . . ?
N2A Rh1A C3A 163.64(16) . . ?
O1A Rh1A C3A 109.57(14) . . ?
C4A Rh1A C3A 39.10(17) . . ?
C11A Rh1A C5A 122.79(17) . . ?
N2A Rh1A C5A 99.67(16) . . ?
O1A Rh1A C5A 154.35(15) . . ?
C4A Rh1A C5A 38.61(18) . . ?
C3A Rh1A C5A 65.07(17) . . ?
C11A Rh1A C2A 140.30(17) . . ?
N2A Rh1A C2A 141.36(17) . . ?
O1A Rh1A C2A 96.38(14) . . ?
C4A Rh1A C2A 63.89(17) . . ?
C3A Rh1A C2A 38.52(18) . . ?
C5A Rh1A C2A 63.28(17) . . ?
C11A Rh1A C1A 159.88(16) . . ?
N2A Rh1A C1A 108.22(16) . . ?
O1A Rh1A C1A 116.08(14) . . ?
C4A Rh1A C1A 64.01(17) . . ?
C3A Rh1A C1A 64.02(17) . . ?
C5A Rh1A C1A 38.32(17) . . ?
C2A Rh1A C1A 36.81(18) . . ?
C31A O1A Rh1A 119.5(3) . . ?
C21A N1A C18A 132.4(4) . . ?
C21A N1A C11A 118.6(4) . . ?
C18A N1A C11A 108.8(4) . . ?
C25A N2A C21A 119.4(4) . . ?
C25A N2A Rh1A 124.6(3) . . ?
C21A N2A Rh1A 116.0(3) . . ?
C2A C1A C5A 107.1(4) . . ?
C2A C1A C6A 126.2(5) . . ?
C5A C1A C6A 126.6(4) . . ?
C2A C1A Rh1A 70.6(2) . . ?
C5A C1A Rh1A 67.7(2) . . ?
C6A C1A Rh1A 129.3(3) . . ?
C1A C2A C3A 109.5(4) . . ?
C1A C2A C7A 125.5(5) . . ?
C3A C2A C7A 125.0(4) . . ?
C1A C2A Rh1A 72.5(3) . . ?
C3A C2A Rh1A 68.0(2) . . ?
C7A C2A Rh1A 124.5(3) . . ?
C4A C3A C2A 106.6(4) . . ?
C4A C3A C8A 126.6(4) . . ?
C2A C3A C8A 126.4(4) . . ?
C4A C3A Rh1A 70.0(2) . . ?
C2A C3A Rh1A 73.5(2) . . ?
C8A C3A Rh1A 127.1(3) . . ?
C5A C4A C3A 108.5(4) . . ?
C5A C4A C9A 125.6(4) . . ?
C3A C4A C9A 125.8(4) . . ?
C5A C4A Rh1A 71.6(2) . . ?
C3A C4A Rh1A 70.9(2) . . ?
C9A C4A Rh1A 126.7(3) . . ?
C4A C5A C1A 108.2(4) . . ?
C4A C5A C10A 126.9(4) . . ?
C1A C5A C10A 124.8(4) . . ?
C4A C5A Rh1A 69.8(2) . . ?
C1A C5A Rh1A 74.0(2) . . ?
C10A C5A Rh1A 125.0(3) . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C1A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5A C10A H10D 109.5 . . ?
C5A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C5A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C12A C11A N1A 108.4(4) . . ?
C12A C11A Rh1A 138.2(3) . . ?
N1A C11A Rh1A 113.4(3) . . ?
C11A C12A C13A 108.5(4) . . ?
C11A C12A H12B 125.7 . . ?
C13A C12A H12B 125.7 . . ?
C18A C13A C14A 119.0(5) . . ?
C18A C13A C12A 108.0(4) . . ?
C14A C13A C12A 132.9(5) . . ?
C15A C14A C13A 119.4(5) . . ?
C15A C14A H14B 120.3 . . ?
C13A C14A H14B 120.3 . . ?
C14A C15A C16A 120.7(5) . . ?
C14A C15A H15B 119.6 . . ?
C16A C15A H15B 119.6 . . ?
C17A C16A C15A 121.1(5) . . ?
C17A C16A H16B 119.4 . . ?
C15A C16A H16B 119.4 . . ?
C16A C17A C18A 118.2(5) . . ?
C16A C17A H17B 120.9 . . ?
C18A C17A H17B 120.9 . . ?
C17A C18A C13A 121.5(4) . . ?
C17A C18A N1A 132.3(4) . . ?
C13A C18A N1A 106.2(4) . . ?
N2A C21A N1A 113.5(4) . . ?
N2A C21A C22A 120.8(4) . . ?
N1A C21A C22A 125.7(4) . . ?
C23A C22A C21A 119.4(5) . . ?
C23A C22A H22B 120.3 . . ?
C21A C22A H22B 120.3 . . ?
C22A C23A C24A 119.8(4) . . ?
C22A C23A H23B 120.1 . . ?
C24A C23A H23B 120.1 . . ?
C25A C24A C23A 118.3(5) . . ?
C25A C24A H24B 120.8 . . ?
C23A C24A H24B 120.8 . . ?
N2A C25A C24A 122.2(5) . . ?
N2A C25A H25B 118.9 . . ?
C24A C25A H25B 118.9 . . ?
O2A C31A O1A 126.3(4) . . ?
O2A C31A C32A 120.2(4) . . ?
O1A C31A C32A 113.5(4) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
H1WA O1W H1WB 108.4 . . ?
H2WA O2W H2WB 108.7 . . ?
H3WA O3W H3WB 108.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O1 0.85 2.03 2.879(4) 178.6 .
O1W H1WB O2A 0.85 1.89 2.740(5) 178.6 1_545
O2W H2WB O1W 0.85 1.91 2.752(5) 168.4 .
O2W H2WA O2 0.85 2.06 2.894(5) 168.5 1_655
O3W H3WB O2W 0.85 2.13 2.978(7) 177.1 .
O3W H3WA O1A 0.85 2.08 2.930(5) 177.2 1_645

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        62.14
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.310
_refine_diff_density_min         -2.054
_refine_diff_density_rms         0.167
