# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_bwn16218
_database_code_depnum_ccdc_archive 'CCDC 1527537'
_audit_update_record             
;
2017-01-15 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;
_audit_creation_date             2016-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H23 N O Rh, 2(C H4 O)'
_chemical_formula_sum            'C24 H31 N O3 Rh'
_chemical_formula_weight         484.41
_chemical_absolute_configuration ad
_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 0.0033 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'

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

_cell_length_a                   10.222(2)
_cell_length_b                   9.1756(18)
_cell_length_c                   12.967(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.96(3)
_cell_angle_gamma                90.00
_cell_volume                     1119.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4178
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      1.7056
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8053
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.80
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 44.8393
	          2theta: -20.2063
scan:
	Number of images: 290
	           Slice: -86.0000 - 59.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.8393
	          2theta: -20.2063
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             2721
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0305
_diffrn_orient_matrix_UB_12      0.0808
_diffrn_orient_matrix_UB_13      -0.0619
_diffrn_orient_matrix_UB_21      0.0233
_diffrn_orient_matrix_UB_22      0.0591
_diffrn_orient_matrix_UB_23      0.0886
_diffrn_orient_matrix_UB_31      0.0814
_diffrn_orient_matrix_UB_32      -0.0028
_diffrn_orient_matrix_UB_33      -0.0195
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           90.0000
_diffrn_source_power             4.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4809
_reflns_number_total             4888
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4888
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0310P)²+0.8030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0741
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 O2(H2A), O3(H3A)
2.b Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C16(H16)
2.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C8(H8A,H8B)
2.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22)
2.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Rh1 Rh 0.457028(19) 0.26181(3) 0.086235(15) 0.02024(7) Uani 1 d . . .
O1 O 0.6720(2) 0.2455(4) 0.17454(17) 0.0266(6) Uani 1 d . . .
N1 N 0.4290(3) 0.3285(3) 0.2357(2) 0.0210(5) Uani 1 d . . .
C1 C 0.4658(4) 0.3031(4) -0.0729(3) 0.0240(8) Uani 1 d . . .
H1 H 0.5484 0.3508 -0.0822 0.029 Uiso 1 calc . . R
C2 C 0.4567(4) 0.1534(4) -0.0586(3) 0.0259(8) Uani 1 d . . .
H2 H 0.5323 0.0832 -0.0568 0.031 Uiso 1 calc . . R
C3 C 0.2976(4) 0.1156(4) -0.1075(3) 0.0252(8) Uani 1 d . . .
H3 H 0.2709 0.0111 -0.1259 0.030 Uiso 1 calc . . R
C4 C 0.2411(4) 0.2271(3) -0.2042(3) 0.0272(8) Uani 1 d . . .
H4A H 0.2772 0.2093 -0.2637 0.033 Uiso 1 calc . . R
H4B H 0.1361 0.2337 -0.2370 0.033 Uiso 1 calc . . R
C5 C 0.3119(4) 0.3581(4) -0.1301(3) 0.0293(9) Uani 1 d . . .
H5 H 0.2974 0.4558 -0.1671 0.035 Uiso 1 calc . . R
C6 C 0.2638(5) 0.3399(6) -0.0317(4) 0.0272(10) Uani 1 d . . .
H6 H 0.2034 0.4129 -0.0134 0.033 Uiso 1 calc . . R
C7 C 0.2526(5) 0.1887(6) -0.0196(4) 0.0269(10) Uani 1 d . . .
H7 H 0.1841 0.1436 0.0090 0.032 Uiso 1 calc . . R
C8 C 0.5466(4) 0.4357(3) 0.2932(3) 0.0241(6) Uani 1 d . . .
H8A H 0.5500 0.5082 0.2377 0.029 Uiso 1 calc . . R
H8B H 0.5253 0.4884 0.3514 0.029 Uiso 1 calc . . R
C9 C 0.6897(4) 0.3638(4) 0.3467(3) 0.0261(7) Uani 1 d . . .
C10 C 0.7436(3) 0.2716(6) 0.2847(2) 0.0253(6) Uani 1 d . . .
C11 C 0.8773(4) 0.2088(4) 0.3393(3) 0.0342(8) Uani 1 d . . .
H11 H 0.9143 0.1462 0.2989 0.041 Uiso 1 calc . . R
C12 C 0.9577(4) 0.2365(5) 0.4525(3) 0.0402(11) Uani 1 d . . .
H12 H 1.0480 0.1918 0.4887 0.048 Uiso 1 calc . . R
C13 C 0.9057(4) 0.3293(5) 0.5121(3) 0.0428(10) Uani 1 d . . .
H13 H 0.9608 0.3501 0.5886 0.051 Uiso 1 calc . . R
C14 C 0.7721(4) 0.3914(4) 0.4587(3) 0.0348(8) Uani 1 d . . .
H14 H 0.7364 0.4543 0.4998 0.042 Uiso 1 calc . . R
C15 C 0.3073(4) 0.1021(4) 0.2558(3) 0.0324(8) Uani 1 d . . .
H15A H 0.3340 0.0518 0.2002 0.049 Uiso 1 calc . . GR
H15B H 0.2150 0.1498 0.2180 0.049 Uiso 1 calc . . GR
H15C H 0.3008 0.0314 0.3102 0.049 Uiso 1 calc . . GR
C16 C 0.4191(3) 0.2163(3) 0.3162(3) 0.0227(7) Uani 1 d . . .
H16 H 0.5131 0.1656 0.3493 0.027 Uiso 1 calc . . R
C17 C 0.3898(3) 0.2853(4) 0.4122(3) 0.0236(8) Uani 1 d . . .
C18 C 0.4767(3) 0.2545(7) 0.5229(2) 0.0287(6) Uani 1 d . . .
H18 H 0.5556 0.1909 0.5391 0.034 Uiso 1 calc . . R
C19 C 0.4486(5) 0.3166(5) 0.6104(3) 0.0400(9) Uani 1 d . . .
H19 H 0.5078 0.2942 0.6858 0.048 Uiso 1 calc . . R
C20 C 0.3349(5) 0.4106(4) 0.5881(4) 0.0414(10) Uani 1 d . . .
H20 H 0.3169 0.4537 0.6478 0.050 Uiso 1 calc . . R
C21 C 0.2485(5) 0.4411(4) 0.4792(4) 0.0399(9) Uani 1 d . . .
H21 H 0.1702 0.5052 0.4639 0.048 Uiso 1 calc . . R
C22 C 0.2738(4) 0.3797(4) 0.3913(3) 0.0316(8) Uani 1 d . . .
H22 H 0.2125 0.4015 0.3163 0.038 Uiso 1 calc . . R
O2 O 0.8197(4) 0.2187(4) 0.0441(3) 0.0660(13) Uani 1 d . . .
H2A H 0.7703 0.2590 0.0747 0.079 Uiso 1 d . . R
C23 C 0.9351(4) 0.3128(5) 0.0821(4) 0.0480(12) Uani 1 d . . .
H23A H 0.9731 0.3173 0.1641 0.072 Uiso 1 calc . . GR
H23B H 0.9048 0.4104 0.0512 0.072 Uiso 1 calc . . GR
H23C H 1.0089 0.2773 0.0578 0.072 Uiso 1 calc . . GR
O3 O 0.2317(4) 0.5957(4) 0.1601(3) 0.0590(10) Uani 1 d . . .
H3A H 0.2079 0.6211 0.0930 0.071 Uiso 1 d . . R
C24 C 0.1603(5) 0.6900(5) 0.2061(4) 0.0443(10) Uani 1 d . . .
H24A H 0.1912 0.6706 0.2865 0.066 Uiso 1 calc . . GR
H24B H 0.0576 0.6740 0.1691 0.066 Uiso 1 calc . . GR
H24C H 0.1822 0.7913 0.1949 0.066 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 O1 2.049(2) . ?
Rh1 N1 2.155(3) . ?
Rh1 C1 2.134(3) . ?
Rh1 C2 2.124(4) . ?
Rh1 C6 2.097(5) . ?
Rh1 C7 2.113(5) . ?
O1 C10 1.348(3) . ?
N1 C8 1.506(4) . ?
N1 C16 1.497(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.394(6) . ?
C1 C5 1.539(5) . ?
C2 H2 1.0000 . ?
C2 C3 1.538(5) . ?
C3 H3 1.0000 . ?
C3 C4 1.545(5) . ?
C3 C7 1.540(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.533(5) . ?
C5 H5 1.0000 . ?
C5 C6 1.545(6) . ?
C6 H6 1.0000 . ?
C6 C7 1.407(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.505(5) . ?
C9 C10 1.418(5) . ?
C9 C14 1.389(5) . ?
C10 C11 1.395(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(6) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.523(5) . ?
C16 H16 1.0000 . ?
C16 C17 1.527(4) . ?
C17 C18 1.391(4) . ?
C17 C22 1.407(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(5) . ?
C22 H22 0.9500 . ?
O2 H2A 0.8400 . ?
O2 C23 1.388(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O3 H3A 0.8400 . ?
O3 C24 1.407(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Rh1 N1 90.46(10) . . ?
O1 Rh1 C1 96.48(12) . . ?
O1 Rh1 C2 95.23(13) . . ?
O1 Rh1 C6 158.77(15) . . ?
O1 Rh1 C7 155.95(16) . . ?
C1 Rh1 N1 152.81(13) . . ?
C2 Rh1 N1 166.68(12) . . ?
C2 Rh1 C1 38.21(16) . . ?
C6 Rh1 N1 98.10(15) . . ?
C6 Rh1 C1 67.49(17) . . ?
C6 Rh1 C2 80.75(16) . . ?
C6 Rh1 C7 39.03(13) . . ?
C7 Rh1 N1 103.26(15) . . ?
C7 Rh1 C1 80.35(17) . . ?
C7 Rh1 C2 67.49(17) . . ?
C10 O1 Rh1 126.85(19) . . ?
C8 N1 Rh1 105.68(18) . . ?
C16 N1 Rh1 120.02(19) . . ?
C16 N1 C8 111.2(2) . . ?
Rh1 C1 H1 123.4 . . ?
C2 C1 Rh1 70.5(2) . . ?
C2 C1 H1 123.4 . . ?
C2 C1 C5 106.2(3) . . ?
C5 C1 Rh1 96.0(2) . . ?
C5 C1 H1 123.4 . . ?
Rh1 C2 H2 123.2 . . ?
C1 C2 Rh1 71.3(2) . . ?
C1 C2 H2 123.2 . . ?
C1 C2 C3 106.4(3) . . ?
C3 C2 Rh1 96.2(2) . . ?
C3 C2 H2 123.2 . . ?
C2 C3 H3 117.5 . . ?
C2 C3 C4 100.7(3) . . ?
C2 C3 C7 99.8(3) . . ?
C4 C3 H3 117.5 . . ?
C7 C3 H3 117.5 . . ?
C7 C3 C4 100.8(3) . . ?
C3 C4 H4A 112.9 . . ?
C3 C4 H4B 112.9 . . ?
H4A C4 H4B 110.3 . . ?
C5 C4 C3 94.3(3) . . ?
C5 C4 H4A 112.9 . . ?
C5 C4 H4B 112.9 . . ?
C1 C5 H5 117.2 . . ?
C1 C5 C6 99.3(3) . . ?
C4 C5 C1 100.9(3) . . ?
C4 C5 H5 117.2 . . ?
C4 C5 C6 102.0(3) . . ?
C6 C5 H5 117.2 . . ?
Rh1 C6 H6 123.3 . . ?
C5 C6 Rh1 97.3(3) . . ?
C5 C6 H6 123.3 . . ?
C7 C6 Rh1 71.1(3) . . ?
C7 C6 C5 105.4(4) . . ?
C7 C6 H6 123.3 . . ?
Rh1 C7 H7 123.3 . . ?
C3 C7 Rh1 96.5(3) . . ?
C3 C7 H7 123.3 . . ?
C6 C7 Rh1 69.9(3) . . ?
C6 C7 C3 106.6(5) . . ?
C6 C7 H7 123.3 . . ?
N1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 N1 112.7(3) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C10 C9 C8 121.5(3) . . ?
C14 C9 C8 119.1(3) . . ?
C14 C9 C10 119.3(3) . . ?
O1 C10 C9 122.4(3) . . ?
O1 C10 C11 118.9(4) . . ?
C11 C10 C9 118.7(3) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 121.6(4) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
N1 C16 C15 110.8(3) . . ?
N1 C16 H16 107.7 . . ?
N1 C16 C17 111.8(3) . . ?
C15 C16 H16 107.7 . . ?
C15 C16 C17 111.0(3) . . ?
C17 C16 H16 107.7 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 C22 118.3(3) . . ?
C22 C17 C16 121.2(3) . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(4) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 O2 H2A 98.2 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 O3 H3A 106.3 . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O1 C10 C9 -23.9(6) . . . . ?
Rh1 O1 C10 C11 157.8(3) . . . . ?
Rh1 N1 C8 C9 -72.9(3) . . . . ?
Rh1 N1 C16 C15 -51.9(3) . . . . ?
Rh1 N1 C16 C17 -176.27(19) . . . . ?
Rh1 C1 C2 C3 91.1(3) . . . . ?
Rh1 C1 C5 C4 -105.4(2) . . . . ?
Rh1 C1 C5 C6 -1.2(3) . . . . ?
Rh1 C2 C3 C4 105.4(2) . . . . ?
Rh1 C2 C3 C7 2.3(3) . . . . ?
Rh1 C6 C7 C3 -91.0(3) . . . . ?
O1 Rh1 N1 C8 42.9(2) . . . . ?
O1 Rh1 N1 C16 -83.7(2) . . . . ?
O1 Rh1 C1 C2 90.2(3) . . . . ?
O1 Rh1 C1 C5 -164.7(2) . . . . ?
O1 Rh1 C2 C1 -93.8(3) . . . . ?
O1 Rh1 C2 C3 160.9(2) . . . . ?
O1 Rh1 C6 C5 42.2(6) . . . . ?
O1 Rh1 C6 C7 146.0(3) . . . . ?
O1 Rh1 C7 C3 -44.9(5) . . . . ?
O1 Rh1 C7 C6 -150.2(3) . . . . ?
O1 C10 C11 C12 177.9(4) . . . . ?
N1 Rh1 O1 C10 0.4(4) . . . . ?
N1 Rh1 C1 C2 -166.0(2) . . . . ?
N1 Rh1 C1 C5 -60.9(4) . . . . ?
N1 Rh1 C2 C1 151.2(5) . . . . ?
N1 Rh1 C2 C3 46.0(7) . . . . ?
N1 Rh1 C6 C5 155.1(3) . . . . ?
N1 Rh1 C6 C7 -101.1(3) . . . . ?
N1 Rh1 C7 C3 -168.1(3) . . . . ?
N1 Rh1 C7 C6 86.5(3) . . . . ?
N1 C8 C9 C10 54.2(4) . . . . ?
N1 C8 C9 C14 -127.5(3) . . . . ?
N1 C16 C17 C18 -127.0(4) . . . . ?
N1 C16 C17 C22 53.9(4) . . . . ?
C1 Rh1 O1 C10 154.0(4) . . . . ?
C1 Rh1 N1 C8 -62.4(3) . . . . ?
C1 Rh1 N1 C16 171.0(3) . . . . ?
C1 Rh1 C2 C3 -105.3(3) . . . . ?
C1 Rh1 C6 C5 -0.9(2) . . . . ?
C1 Rh1 C6 C7 102.9(3) . . . . ?
C1 Rh1 C7 C3 39.4(3) . . . . ?
C1 Rh1 C7 C6 -66.0(3) . . . . ?
C1 C2 C3 C4 33.1(4) . . . . ?
C1 C2 C3 C7 -70.0(4) . . . . ?
C1 C5 C6 Rh1 1.2(3) . . . . ?
C1 C5 C6 C7 -71.1(5) . . . . ?
C2 Rh1 O1 C10 -167.6(4) . . . . ?
C2 Rh1 N1 C8 158.3(5) . . . . ?
C2 Rh1 N1 C16 31.7(7) . . . . ?
C2 Rh1 C1 C5 105.1(3) . . . . ?
C2 Rh1 C6 C5 -38.3(3) . . . . ?
C2 Rh1 C6 C7 65.5(3) . . . . ?
C2 Rh1 C7 C3 1.8(2) . . . . ?
C2 Rh1 C7 C6 -103.6(4) . . . . ?
C2 C1 C5 C4 -34.0(4) . . . . ?
C2 C1 C5 C6 70.2(4) . . . . ?
C2 C3 C4 C5 -51.1(3) . . . . ?
C2 C3 C7 Rh1 -2.3(3) . . . . ?
C2 C3 C7 C6 68.6(5) . . . . ?
C3 C4 C5 C1 51.4(3) . . . . ?
C3 C4 C5 C6 -50.6(3) . . . . ?
C4 C3 C7 Rh1 -105.3(3) . . . . ?
C4 C3 C7 C6 -34.4(5) . . . . ?
C4 C5 C6 Rh1 104.5(3) . . . . ?
C4 C5 C6 C7 32.2(5) . . . . ?
C5 C1 C2 Rh1 -90.7(2) . . . . ?
C5 C1 C2 C3 0.4(4) . . . . ?
C5 C6 C7 Rh1 92.5(3) . . . . ?
C5 C6 C7 C3 1.6(6) . . . . ?
C6 Rh1 O1 C10 114.6(5) . . . . ?
C6 Rh1 N1 C8 -117.6(2) . . . . ?
C6 Rh1 N1 C16 115.7(3) . . . . ?
C6 Rh1 C1 C2 -104.2(3) . . . . ?
C6 Rh1 C1 C5 0.9(2) . . . . ?
C6 Rh1 C2 C1 65.1(3) . . . . ?
C6 Rh1 C2 C3 -40.1(3) . . . . ?
C6 Rh1 C7 C3 105.4(5) . . . . ?
C7 Rh1 O1 C10 -125.1(5) . . . . ?
C7 Rh1 N1 C8 -157.1(2) . . . . ?
C7 Rh1 N1 C16 76.3(3) . . . . ?
C7 Rh1 C1 C2 -65.7(3) . . . . ?
C7 Rh1 C1 C5 39.4(3) . . . . ?
C7 Rh1 C2 C1 103.5(3) . . . . ?
C7 Rh1 C2 C3 -1.8(2) . . . . ?
C7 Rh1 C6 C5 -103.8(4) . . . . ?
C7 C3 C4 C5 51.1(3) . . . . ?
C8 N1 C16 C15 -175.9(3) . . . . ?
C8 N1 C16 C17 59.7(3) . . . . ?
C8 C9 C10 O1 1.4(6) . . . . ?
C8 C9 C10 C11 179.8(3) . . . . ?
C8 C9 C14 C13 -179.3(3) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
C10 C9 C14 C13 -0.9(6) . . . . ?
C10 C11 C12 C13 -0.9(6) . . . . ?
C11 C12 C13 C14 1.4(6) . . . . ?
C12 C13 C14 C9 -0.5(6) . . . . ?
C14 C9 C10 O1 -176.9(4) . . . . ?
C14 C9 C10 C11 1.4(6) . . . . ?
C15 C16 C17 C18 108.7(4) . . . . ?
C15 C16 C17 C22 -70.4(4) . . . . ?
C16 N1 C8 C9 58.9(3) . . . . ?
C16 C17 C18 C19 -179.3(4) . . . . ?
C16 C17 C22 C21 179.8(3) . . . . ?
C17 C18 C19 C20 -0.7(7) . . . . ?
C18 C17 C22 C21 0.7(6) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C19 C20 C21 C22 -0.3(6) . . . . ?
C20 C21 C22 C17 -0.5(6) . . . . ?
C22 C17 C18 C19 -0.1(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_exp_4123
_database_code_depnum_ccdc_archive 'CCDC 1527538'
_audit_update_record             
;
2017-01-15 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;
_audit_creation_date             2016-05-09
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C23 H26 N O Rh'
_chemical_formula_sum            'C23 H26 N O Rh'
_chemical_formula_weight         435.36
_chemical_absolute_configuration ad
_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 0.0033 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'

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

_cell_length_a                   12.96235(17)
_cell_length_b                   10.15759(11)
_cell_length_c                   14.61931(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9424(12)
_cell_angle_gamma                90.00
_cell_volume                     1875.97(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8697
_cell_measurement_temperature    105.4
_cell_measurement_theta_max      29.0562
_cell_measurement_theta_min      3.1081
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14107
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.11
_diffrn_ambient_temperature      105.4
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00  -19.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8148   77.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   29.00   54.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8148   77.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -45.00   44.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8148   77.0000   90.0000 89

#__ type_ start__ end____ width___ exp.time_
  4 omega   -7.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9711   77.0000   60.0000 80

#__ type_ start__ end____ width___ exp.time_
  5 omega    6.00   88.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9711   77.0000  150.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega   51.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9711   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   -9.00   75.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9711   77.0000  -60.0000 84
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0422688000
_diffrn_orient_matrix_UB_12      -0.0257504000
_diffrn_orient_matrix_UB_13      0.0348651000
_diffrn_orient_matrix_UB_21      -0.0219511000
_diffrn_orient_matrix_UB_22      -0.0640334000
_diffrn_orient_matrix_UB_23      -0.0082778000
_diffrn_orient_matrix_UB_31      0.0297352000
_diffrn_orient_matrix_UB_32      -0.0106497000
_diffrn_orient_matrix_UB_33      -0.0345602000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6802
_reflns_number_total             7353
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7353
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0184P)²+0.0300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0565
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.287414(16) 0.42294(2) 0.013632(13) 0.01146(6) Uani 1 1 d . . .
C3 C 0.6328(3) 0.4613(3) 0.0915(2) 0.0126(8) Uani 1 1 d . . .
C5 C 0.8106(3) 0.4851(4) 0.0667(3) 0.0219(10) Uani 1 1 d . . .
H5 H 0.8642 0.5388 0.0548 0.026 Uiso 1 1 calc R . .
C8 C 0.6511(3) 0.3268(3) 0.1025(2) 0.0165(8) Uani 1 1 d . . .
H8 H 0.5984 0.2729 0.1160 0.020 Uiso 1 1 calc R . .
C6 C 0.8256(3) 0.3510(4) 0.0761(3) 0.0191(9) Uani 1 1 d . . .
H6 H 0.8896 0.3142 0.0704 0.023 Uiso 1 1 calc R . .
C7 C 0.7463(3) 0.2711(3) 0.0939(2) 0.0190(8) Uani 1 1 d . . .
H7 H 0.7565 0.1806 0.1001 0.023 Uiso 1 1 calc R . .
C4 C 0.7132(3) 0.5405(3) 0.0754(2) 0.0164(8) Uani 1 1 d . . .
H4 H 0.7033 0.6311 0.0701 0.020 Uiso 1 1 calc R . .
Rh2 Rh 0.900883(16) 0.41789(3) 0.462570(13) 0.01150(6) Uani 1 1 d . . .
O1 O 0.24358(14) 0.4228(3) -0.12873(11) 0.0148(4) Uani 1 1 d . . .
O2 O 0.94857(14) 0.4164(3) 0.60535(11) 0.0145(4) Uani 1 1 d . . .
C40 C 1.0551(3) 0.3408(4) 0.4597(3) 0.0136(8) Uani 1 1 d . . .
H40 H 1.0912 0.2984 0.5184 0.016 Uiso 1 1 calc R . .
C39 C 1.0575(3) 0.4773(4) 0.4631(3) 0.0152(9) Uani 1 1 d . . .
H39 H 1.0960 0.5128 0.5235 0.018 Uiso 1 1 calc R . .
C46 C 1.0584(3) 0.5673(4) 0.3799(3) 0.0179(9) Uani 1 1 d . . .
H46A H 1.1278 0.5645 0.3655 0.021 Uiso 1 1 calc R . .
H46B H 1.0451 0.6571 0.3966 0.021 Uiso 1 1 calc R . .
C41 C 1.0553(3) 0.2596(3) 0.3730(3) 0.0175(9) Uani 1 1 d . . .
H41A H 1.0950 0.1792 0.3912 0.021 Uiso 1 1 calc R . .
H41B H 1.0906 0.3086 0.3319 0.021 Uiso 1 1 calc R . .
C34 C 0.8897(2) 0.4058(4) 0.66696(18) 0.0132(6) Uani 1 1 d . . .
N2 N 0.7447(2) 0.4459(2) 0.47274(16) 0.0125(6) Uani 1 1 d . . .
C16 C 0.1263(3) 0.4648(3) 0.0081(3) 0.0152(9) Uani 1 1 d . . .
H16 H 0.0877 0.4985 -0.0527 0.018 Uiso 1 1 calc R . .
N1 N 0.4406(2) 0.4788(2) 0.00915(17) 0.0117(6) Uani 1 1 d . . .
C33 C 0.7774(2) 0.4038(3) 0.64338(18) 0.0132(7) Uani 1 1 d . . .
C32 C 0.7144(2) 0.4308(4) 0.55162(18) 0.0149(6) Uani 1 1 d . . .
H32 H 0.6420 0.4386 0.5476 0.018 Uiso 1 1 calc R . .
C21 C 0.3026(3) 0.4675(3) 0.1589(2) 0.0132(9) Uani 1 1 d . . .
H21 H 0.3646 0.5214 0.1862 0.016 Uiso 1 1 calc R . .
C17 C 0.1375(3) 0.3296(3) 0.0109(3) 0.0149(8) Uani 1 1 d . . .
H17 H 0.1064 0.2858 -0.0486 0.018 Uiso 1 1 calc R . .
C11 C 0.3007(2) 0.4489(3) -0.1892(2) 0.0117(7) Uani 1 1 d . . .
C23 C 0.1176(3) 0.5513(3) 0.0904(2) 0.0163(8) Uani 1 1 d . . .
H23A H 0.0470 0.5427 0.1019 0.020 Uiso 1 1 calc R . .
H23B H 0.1273 0.6425 0.0744 0.020 Uiso 1 1 calc R . .
C18 C 0.1387(3) 0.2451(3) 0.0974(2) 0.0176(8) Uani 1 1 d . . .
H18A H 0.1039 0.1619 0.0782 0.021 Uiso 1 1 calc R . .
H18B H 0.0996 0.2895 0.1377 0.021 Uiso 1 1 calc R . .
C44 C 0.8777(3) 0.4653(3) 0.3173(3) 0.0152(9) Uani 1 1 d . . .
H44 H 0.8118 0.5132 0.2921 0.018 Uiso 1 1 calc R . .
C35 C 0.9411(3) 0.3974(3) 0.76379(19) 0.0163(8) Uani 1 1 d . . .
H35 H 1.0145 0.4022 0.7815 0.020 Uiso 1 1 calc R . .
C12 C 0.2512(2) 0.4444(3) -0.28676(19) 0.0139(7) Uani 1 1 d . . .
H12 H 0.1794 0.4247 -0.3052 0.017 Uiso 1 1 calc R . .
C27 C 0.5182(3) 0.3332(4) 0.3824(2) 0.0181(8) Uani 1 1 d . . .
H27 H 0.5660 0.2702 0.3715 0.022 Uiso 1 1 calc R . .
C36 C 0.8833(3) 0.3821(3) 0.8313(2) 0.0162(8) Uani 1 1 d . . .
H36 H 0.9186 0.3771 0.8940 0.019 Uiso 1 1 calc R . .
C26 C 0.5493(3) 0.4631(3) 0.3938(2) 0.0159(8) Uani 1 1 d . . .
C1 C 0.5242(2) 0.5148(3) 0.0956(2) 0.0134(7) Uani 1 1 d . . .
H1 H 0.5039 0.4724 0.1491 0.016 Uiso 1 1 calc R . .
C38 C 0.7209(3) 0.3869(3) 0.7158(2) 0.0155(8) Uani 1 1 d . . .
H38 H 0.6474 0.3845 0.7002 0.019 Uiso 1 1 calc R . .
C42 C 0.9432(3) 0.2246(3) 0.3196(2) 0.0175(7) Uani 1 1 d . . .
H42A H 0.9431 0.2120 0.2538 0.021 Uiso 1 1 calc R . .
H42B H 0.9223 0.1421 0.3436 0.021 Uiso 1 1 calc R . .
C22 C 0.1999(2) 0.5158(3) 0.1811(2) 0.0155(7) Uani 1 1 d . . .
H22A H 0.2142 0.5928 0.2212 0.019 Uiso 1 1 calc R . .
H22B H 0.1712 0.4478 0.2148 0.019 Uiso 1 1 calc R . .
C24 C 0.6623(3) 0.4991(3) 0.3919(2) 0.0132(7) Uani 1 1 d . . .
H24 H 0.6768 0.4609 0.3345 0.016 Uiso 1 1 calc R . .
C13 C 0.3078(3) 0.4685(3) -0.3538(2) 0.0159(7) Uani 1 1 d . . .
H13 H 0.2739 0.4634 -0.4169 0.019 Uiso 1 1 calc R . .
C45 C 0.9741(3) 0.5262(3) 0.2921(2) 0.0181(7) Uani 1 1 d . . .
H45A H 0.9525 0.6030 0.2531 0.022 Uiso 1 1 calc R . .
H45B H 1.0049 0.4635 0.2560 0.022 Uiso 1 1 calc R . .
C2 C 0.5196(3) 0.6622(3) 0.1107(2) 0.0189(7) Uani 1 1 d . . .
H2A H 0.5652 0.6850 0.1699 0.028 Uiso 1 1 calc R . .
H2B H 0.4482 0.6875 0.1108 0.028 Uiso 1 1 calc R . .
H2C H 0.5424 0.7075 0.0611 0.028 Uiso 1 1 calc R . .
C25 C 0.6825(3) 0.6470(3) 0.3882(2) 0.0180(7) Uani 1 1 d . . .
H25A H 0.6705 0.6879 0.4441 0.027 Uiso 1 1 calc R . .
H25B H 0.6354 0.6842 0.3344 0.027 Uiso 1 1 calc R . .
H25C H 0.7544 0.6618 0.3839 0.027 Uiso 1 1 calc R . .
C19 C 0.2521(3) 0.2193(3) 0.1523(2) 0.0175(7) Uani 1 1 d . . .
H19A H 0.2514 0.2025 0.2174 0.021 Uiso 1 1 calc R . .
H19B H 0.2788 0.1409 0.1274 0.021 Uiso 1 1 calc R . .
C14 C 0.4159(3) 0.5008(3) -0.3292(2) 0.0175(7) Uani 1 1 d . . .
H14 H 0.4535 0.5164 -0.3753 0.021 Uiso 1 1 calc R . .
C15 C 0.4648(3) 0.5089(3) -0.2361(2) 0.0155(7) Uani 1 1 d . . .
H15 H 0.5361 0.5312 -0.2195 0.019 Uiso 1 1 calc R . .
C43 C 0.8633(3) 0.3296(3) 0.3282(2) 0.0145(8) Uani 1 1 d . . .
H43 H 0.7895 0.3007 0.3086 0.017 Uiso 1 1 calc R . .
C10 C 0.4099(3) 0.4843(3) -0.1640(2) 0.0130(7) Uani 1 1 d . . .
C9 C 0.4694(3) 0.4984(3) -0.0697(2) 0.0130(7) Uani 1 1 d . . .
H9 H 0.5392 0.5256 -0.0636 0.016 Uiso 1 1 calc R . .
C29 C 0.3445(3) 0.3877(4) 0.4029(2) 0.0245(10) Uani 1 1 d . . .
H29 H 0.2768 0.3620 0.4071 0.029 Uiso 1 1 calc R . .
C37 C 0.7729(3) 0.3739(3) 0.8080(2) 0.0181(8) Uani 1 1 d . . .
H37 H 0.7352 0.3600 0.8543 0.022 Uiso 1 1 calc R . .
C31 C 0.4753(3) 0.5559(3) 0.4089(2) 0.0185(8) Uani 1 1 d . . .
H31 H 0.4947 0.6440 0.4167 0.022 Uiso 1 1 calc R . .
C28 C 0.4163(3) 0.2947(4) 0.3871(2) 0.0239(9) Uani 1 1 d . . .
H28 H 0.3967 0.2066 0.3795 0.029 Uiso 1 1 calc R . .
C30 C 0.3730(3) 0.5181(4) 0.4123(2) 0.0264(9) Uani 1 1 d . . .
H30 H 0.3240 0.5811 0.4211 0.032 Uiso 1 1 calc R . .
C20 C 0.3262(3) 0.3329(3) 0.1475(2) 0.0132(8) Uani 1 1 d . . .
H20 H 0.4013 0.3109 0.1689 0.016 Uiso 1 1 calc 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 O1 2.0310(16) . ?
Rh1 C16 2.115(4) . ?
Rh1 N1 2.080(3) . ?
Rh1 C21 2.136(3) . ?
Rh1 C17 2.155(4) . ?
Rh1 C20 2.116(3) . ?
C3 C8 1.390(4) . ?
C3 C4 1.378(5) . ?
C3 C1 1.523(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(4) . ?
C5 C4 1.413(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.389(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(5) . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
Rh2 O2 2.0399(16) . ?
Rh2 C40 2.157(4) . ?
Rh2 C39 2.116(4) . ?
Rh2 N2 2.083(3) . ?
Rh2 C44 2.132(4) . ?
Rh2 C43 2.114(3) . ?
O1 C11 1.301(3) . ?
O2 C34 1.309(3) . ?
C40 H40 0.9800 . ?
C40 C39 1.388(4) . ?
C40 C41 1.513(5) . ?
C39 H39 0.9800 . ?
C39 C46 1.524(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.545(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.529(5) . ?
C34 C33 1.419(4) . ?
C34 C35 1.426(4) . ?
N2 C32 1.308(3) . ?
N2 C24 1.505(4) . ?
C16 H16 0.9800 . ?
C16 C17 1.380(5) . ?
C16 C23 1.514(5) . ?
N1 C1 1.514(4) . ?
N1 C9 1.304(4) . ?
C33 C32 1.432(4) . ?
C33 C38 1.426(4) . ?
C32 H32 0.9300 . ?
C21 H21 0.9800 . ?
C21 C22 1.521(5) . ?
C21 C20 1.419(4) . ?
C17 H17 0.9800 . ?
C17 C18 1.525(5) . ?
C11 C12 1.428(4) . ?
C11 C10 1.426(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.548(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.531(4) . ?
C44 H44 0.9800 . ?
C44 C45 1.511(5) . ?
C44 C43 1.405(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.374(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.379(5) . ?
C27 C28 1.393(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.398(4) . ?
C26 C24 1.516(5) . ?
C26 C31 1.396(5) . ?
C1 H1 0.9800 . ?
C1 C2 1.517(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.371(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.512(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 H24 0.9800 . ?
C24 C25 1.528(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.405(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.513(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(4) . ?
C15 H15 0.9300 . ?
C15 C10 1.419(4) . ?
C43 H43 0.9800 . ?
C10 C9 1.430(4) . ?
C9 H9 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.382(5) . ?
C29 C30 1.374(6) . ?
C37 H37 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.393(5) . ?
C28 H28 0.9300 . ?
C30 H30 0.9300 . ?
C20 H20 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Rh1 C16 85.07(11) . . ?
O1 Rh1 N1 91.02(8) . . ?
O1 Rh1 C21 163.93(12) . . ?
O1 Rh1 C17 86.37(12) . . ?
O1 Rh1 C20 154.33(12) . . ?
C16 Rh1 C21 82.28(14) . . ?
C16 Rh1 C17 37.70(13) . . ?
C16 Rh1 C20 98.62(14) . . ?
N1 Rh1 C16 152.28(11) . . ?
N1 Rh1 C21 95.57(12) . . ?
N1 Rh1 C17 169.38(11) . . ?
N1 Rh1 C20 96.69(12) . . ?
C21 Rh1 C17 89.63(13) . . ?
C20 Rh1 C21 38.98(12) . . ?
C20 Rh1 C17 81.56(14) . . ?
C8 C3 C1 118.8(3) . . ?
C4 C3 C8 118.6(4) . . ?
C4 C3 C1 122.6(3) . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.6(5) . . ?
C4 C5 H5 120.2 . . ?
C3 C8 H8 119.3 . . ?
C7 C8 C3 121.4(4) . . ?
C7 C8 H8 119.3 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.3(5) . . ?
C7 C6 H6 119.8 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 H7 120.2 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
O2 Rh2 C40 86.98(12) . . ?
O2 Rh2 C39 85.84(12) . . ?
O2 Rh2 N2 90.26(8) . . ?
O2 Rh2 C44 164.49(12) . . ?
O2 Rh2 C43 154.35(12) . . ?
C39 Rh2 C40 37.89(11) . . ?
C39 Rh2 C44 81.99(15) . . ?
N2 Rh2 C40 166.26(12) . . ?
N2 Rh2 C39 155.24(13) . . ?
N2 Rh2 C44 96.77(12) . . ?
N2 Rh2 C43 95.66(12) . . ?
C44 Rh2 C40 89.28(15) . . ?
C43 Rh2 C40 81.37(15) . . ?
C43 Rh2 C39 98.39(15) . . ?
C43 Rh2 C44 38.63(12) . . ?
C11 O1 Rh1 128.65(18) . . ?
C34 O2 Rh2 127.93(17) . . ?
Rh2 C40 H40 113.9 . . ?
C39 C40 Rh2 69.5(3) . . ?
C39 C40 H40 113.9 . . ?
C39 C40 C41 124.8(4) . . ?
C41 C40 Rh2 112.9(3) . . ?
C41 C40 H40 113.9 . . ?
Rh2 C39 H39 113.8 . . ?
C40 C39 Rh2 72.7(3) . . ?
C40 C39 H39 113.8 . . ?
C40 C39 C46 125.1(4) . . ?
C46 C39 Rh2 110.3(3) . . ?
C46 C39 H39 113.8 . . ?
C39 C46 H46A 109.3 . . ?
C39 C46 H46B 109.3 . . ?
C39 C46 C45 111.8(3) . . ?
H46A C46 H46B 107.9 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C40 C41 C42 112.0(3) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
O2 C34 C33 124.0(2) . . ?
O2 C34 C35 118.2(3) . . ?
C33 C34 C35 117.8(3) . . ?
C32 N2 Rh2 122.4(2) . . ?
C32 N2 C24 115.7(3) . . ?
C24 N2 Rh2 121.58(18) . . ?
Rh1 C16 H16 113.8 . . ?
C17 C16 Rh1 72.7(3) . . ?
C17 C16 H16 113.8 . . ?
C17 C16 C23 125.5(4) . . ?
C23 C16 Rh1 109.6(2) . . ?
C23 C16 H16 113.8 . . ?
C1 N1 Rh1 123.38(18) . . ?
C9 N1 Rh1 122.3(2) . . ?
C9 N1 C1 114.0(3) . . ?
C34 C33 C32 124.3(3) . . ?
C34 C33 C38 119.4(3) . . ?
C38 C33 C32 116.0(3) . . ?
N2 C32 C33 128.8(3) . . ?
N2 C32 H32 115.6 . . ?
C33 C32 H32 115.6 . . ?
Rh1 C21 H21 114.1 . . ?
C22 C21 Rh1 113.0(2) . . ?
C22 C21 H21 114.1 . . ?
C20 C21 Rh1 69.7(2) . . ?
C20 C21 H21 114.1 . . ?
C20 C21 C22 123.9(3) . . ?
Rh1 C17 H17 114.0 . . ?
C16 C17 Rh1 69.6(3) . . ?
C16 C17 H17 114.0 . . ?
C16 C17 C18 124.4(4) . . ?
C18 C17 Rh1 113.0(2) . . ?
C18 C17 H17 114.0 . . ?
O1 C11 C12 118.4(3) . . ?
O1 C11 C10 124.0(3) . . ?
C10 C11 C12 117.6(3) . . ?
C16 C23 H23A 109.1 . . ?
C16 C23 H23B 109.1 . . ?
C16 C23 C22 112.7(3) . . ?
H23A C23 H23B 107.8 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C17 C18 C19 111.2(3) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
Rh2 C44 H44 113.8 . . ?
C45 C44 Rh2 113.3(2) . . ?
C45 C44 H44 113.8 . . ?
C43 C44 Rh2 70.0(2) . . ?
C43 C44 H44 113.8 . . ?
C43 C44 C45 124.6(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.6(3) . . ?
C37 C36 H36 119.2 . . ?
C27 C26 C24 119.1(3) . . ?
C27 C26 C31 118.2(4) . . ?
C31 C26 C24 122.7(3) . . ?
C3 C1 H1 106.9 . . ?
N1 C1 C3 112.2(2) . . ?
N1 C1 H1 106.9 . . ?
N1 C1 C2 108.4(2) . . ?
C2 C1 C3 115.2(3) . . ?
C2 C1 H1 106.9 . . ?
C33 C38 H38 119.3 . . ?
C37 C38 C33 121.4(3) . . ?
C37 C38 H38 119.3 . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 C41 112.6(3) . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C21 C22 C23 111.2(3) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N2 C24 C26 114.7(2) . . ?
N2 C24 H24 106.9 . . ?
N2 C24 C25 106.5(2) . . ?
C26 C24 H24 106.9 . . ?
C26 C24 C25 114.3(3) . . ?
C25 C24 H24 106.9 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C44 C45 C46 112.2(3) . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 112.9(3) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C10 122.0(3) . . ?
C10 C15 H15 119.0 . . ?
Rh2 C43 H43 114.0 . . ?
C44 C43 Rh2 71.4(2) . . ?
C44 C43 C42 124.9(3) . . ?
C44 C43 H43 114.0 . . ?
C42 C43 Rh2 110.9(2) . . ?
C42 C43 H43 114.0 . . ?
C11 C10 C9 124.3(3) . . ?
C15 C10 C11 119.2(3) . . ?
C15 C10 C9 116.5(3) . . ?
N1 C9 C10 129.6(3) . . ?
N1 C9 H9 115.2 . . ?
C10 C9 H9 115.2 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0(4) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 119.0(3) . . ?
C38 C37 H37 120.5 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.9(3) . . ?
C30 C31 H31 119.6 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C29 C30 C31 119.9(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
Rh1 C20 H20 114.0 . . ?
C21 C20 Rh1 71.3(2) . . ?
C21 C20 C19 125.0(3) . . ?
C21 C20 H20 114.0 . . ?
C19 C20 Rh1 110.5(2) . . ?
C19 C20 H20 114.0 . . ?

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
Rh1 O1 C11 C12 -179.0(2) . . . . ?
Rh1 O1 C11 C10 -0.2(5) . . . . ?
Rh1 C16 C17 C18 104.5(4) . . . . ?
Rh1 C16 C23 C22 -37.0(3) . . . . ?
Rh1 N1 C1 C3 140.1(2) . . . . ?
Rh1 N1 C1 C2 -91.6(3) . . . . ?
Rh1 N1 C9 C10 -1.8(4) . . . . ?
Rh1 C21 C22 C23 -13.2(3) . . . . ?
Rh1 C21 C20 C19 -102.4(3) . . . . ?
Rh1 C17 C18 C19 -14.5(4) . . . . ?
C3 C8 C7 C6 1.5(6) . . . . ?
C5 C6 C7 C8 -0.1(6) . . . . ?
C8 C3 C4 C5 2.4(5) . . . . ?
C8 C3 C1 N1 -72.0(4) . . . . ?
C8 C3 C1 C2 163.3(3) . . . . ?
C6 C5 C4 C3 -1.1(6) . . . . ?
C4 C3 C8 C7 -2.6(6) . . . . ?
C4 C3 C1 N1 106.6(3) . . . . ?
C4 C3 C1 C2 -18.0(4) . . . . ?
C4 C5 C6 C7 -0.1(7) . . . . ?
Rh2 O2 C34 C33 -5.4(6) . . . . ?
Rh2 O2 C34 C35 175.5(3) . . . . ?
Rh2 C40 C39 C46 -103.0(5) . . . . ?
Rh2 C40 C41 C42 -13.4(4) . . . . ?
Rh2 C39 C46 C45 -35.6(4) . . . . ?
Rh2 N2 C32 C33 5.0(5) . . . . ?
Rh2 N2 C24 C26 156.2(2) . . . . ?
Rh2 N2 C24 C25 -76.2(3) . . . . ?
Rh2 C44 C45 C46 -12.2(3) . . . . ?
Rh2 C44 C43 C42 -103.0(3) . . . . ?
O1 Rh1 C16 C17 90.5(3) . . . . ?
O1 Rh1 C16 C23 -147.2(2) . . . . ?
O1 Rh1 N1 C1 173.2(2) . . . . ?
O1 Rh1 N1 C9 0.2(2) . . . . ?
O1 Rh1 C21 C22 33.2(6) . . . . ?
O1 Rh1 C21 C20 152.4(4) . . . . ?
O1 Rh1 C17 C16 -86.6(3) . . . . ?
O1 Rh1 C17 C18 153.5(3) . . . . ?
O1 Rh1 C20 C21 -162.8(2) . . . . ?
O1 Rh1 C20 C19 -41.4(4) . . . . ?
O1 C11 C12 C13 -178.8(3) . . . . ?
O1 C11 C10 C15 179.1(3) . . . . ?
O1 C11 C10 C9 -1.5(5) . . . . ?
O2 Rh2 C40 C39 -87.1(3) . . . . ?
O2 Rh2 C40 C41 152.7(3) . . . . ?
O2 Rh2 C39 C40 90.4(3) . . . . ?
O2 Rh2 C39 C46 -147.8(3) . . . . ?
O2 Rh2 N2 C32 -12.8(3) . . . . ?
O2 Rh2 N2 C24 160.4(2) . . . . ?
O2 Rh2 C44 C45 32.9(6) . . . . ?
O2 Rh2 C44 C43 153.0(4) . . . . ?
O2 Rh2 C43 C44 -163.7(2) . . . . ?
O2 Rh2 C43 C42 -42.6(4) . . . . ?
O2 C34 C33 C32 -8.8(6) . . . . ?
O2 C34 C33 C38 177.7(3) . . . . ?
O2 C34 C35 C36 -178.1(3) . . . . ?
C40 Rh2 O2 C34 -153.0(4) . . . . ?
C40 Rh2 C39 C46 121.8(5) . . . . ?
C40 Rh2 N2 C32 65.5(6) . . . . ?
C40 Rh2 N2 C24 -121.3(5) . . . . ?
C40 Rh2 C44 C45 -43.0(2) . . . . ?
C40 Rh2 C44 C43 77.0(3) . . . . ?
C40 Rh2 C43 C44 -99.8(3) . . . . ?
C40 Rh2 C43 C42 21.4(2) . . . . ?
C40 C39 C46 C45 47.0(6) . . . . ?
C40 C41 C42 C43 31.8(4) . . . . ?
C39 Rh2 O2 C34 169.1(4) . . . . ?
C39 Rh2 C40 C41 -120.2(4) . . . . ?
C39 Rh2 N2 C32 -93.4(4) . . . . ?
C39 Rh2 N2 C24 79.8(3) . . . . ?
C39 Rh2 C44 C45 -5.7(2) . . . . ?
C39 Rh2 C44 C43 114.3(3) . . . . ?
C39 Rh2 C43 C44 -65.8(3) . . . . ?
C39 Rh2 C43 C42 55.4(3) . . . . ?
C39 C40 C41 C42 -93.6(5) . . . . ?
C39 C46 C45 C44 31.3(4) . . . . ?
C41 C40 C39 Rh2 104.2(4) . . . . ?
C41 C40 C39 C46 1.2(9) . . . . ?
C41 C42 C43 Rh2 -35.2(3) . . . . ?
C41 C42 C43 C44 46.2(5) . . . . ?
C34 C33 C32 N2 8.8(6) . . . . ?
C34 C33 C38 C37 0.8(5) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
N2 Rh2 O2 C34 13.5(4) . . . . ?
N2 Rh2 C40 C39 -165.8(4) . . . . ?
N2 Rh2 C40 C41 74.0(6) . . . . ?
N2 Rh2 C39 C40 172.0(2) . . . . ?
N2 Rh2 C39 C46 -66.2(4) . . . . ?
N2 Rh2 C44 C45 149.3(2) . . . . ?
N2 Rh2 C44 C43 -90.6(2) . . . . ?
N2 Rh2 C43 C44 93.8(2) . . . . ?
N2 Rh2 C43 C42 -145.1(2) . . . . ?
C16 Rh1 O1 C11 153.2(3) . . . . ?
C16 Rh1 N1 C1 91.9(3) . . . . ?
C16 Rh1 N1 C9 -81.1(3) . . . . ?
C16 Rh1 C21 C22 -5.2(2) . . . . ?
C16 Rh1 C21 C20 114.1(2) . . . . ?
C16 Rh1 C17 C18 -119.9(4) . . . . ?
C16 Rh1 C20 C21 -66.2(2) . . . . ?
C16 Rh1 C20 C19 55.1(2) . . . . ?
C16 C17 C18 C19 -94.8(5) . . . . ?
C16 C23 C22 C21 33.1(4) . . . . ?
N1 Rh1 O1 C11 0.7(3) . . . . ?
N1 Rh1 C16 C17 173.2(2) . . . . ?
N1 Rh1 C16 C23 -64.5(4) . . . . ?
N1 Rh1 C21 C22 147.0(2) . . . . ?
N1 Rh1 C21 C20 -93.8(2) . . . . ?
N1 Rh1 C17 C16 -162.7(5) . . . . ?
N1 Rh1 C17 C18 77.5(7) . . . . ?
N1 Rh1 C20 C21 90.6(2) . . . . ?
N1 Rh1 C20 C19 -148.0(2) . . . . ?
C33 C34 C35 C36 2.8(5) . . . . ?
C33 C38 C37 C36 2.2(4) . . . . ?
C32 N2 C24 C26 -30.1(4) . . . . ?
C32 N2 C24 C25 97.4(3) . . . . ?
C32 C33 C38 C37 -173.3(3) . . . . ?
C21 Rh1 O1 C11 115.1(4) . . . . ?
C21 Rh1 C16 C17 -99.5(3) . . . . ?
C21 Rh1 C16 C23 22.8(2) . . . . ?
C21 Rh1 N1 C1 7.9(2) . . . . ?
C21 Rh1 N1 C9 -165.1(2) . . . . ?
C21 Rh1 C17 C16 77.8(3) . . . . ?
C21 Rh1 C17 C18 -42.0(3) . . . . ?
C21 Rh1 C20 C19 121.4(3) . . . . ?
C17 Rh1 O1 C11 -169.0(3) . . . . ?
C17 Rh1 C16 C23 122.3(4) . . . . ?
C17 Rh1 N1 C1 -111.1(6) . . . . ?
C17 Rh1 N1 C9 75.9(7) . . . . ?
C17 Rh1 C21 C22 -42.3(2) . . . . ?
C17 Rh1 C21 C20 77.0(2) . . . . ?
C17 Rh1 C20 C21 -100.0(2) . . . . ?
C17 Rh1 C20 C19 21.4(2) . . . . ?
C17 C16 C23 C22 45.3(5) . . . . ?
C17 C18 C19 C20 33.1(4) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C11 C10 C9 N1 2.6(5) . . . . ?
C23 C16 C17 Rh1 -102.1(4) . . . . ?
C23 C16 C17 C18 2.4(7) . . . . ?
C18 C19 C20 Rh1 -36.1(3) . . . . ?
C18 C19 C20 C21 44.9(5) . . . . ?
C44 Rh2 O2 C34 130.7(4) . . . . ?
C44 Rh2 C40 C39 77.8(3) . . . . ?
C44 Rh2 C40 C41 -42.4(3) . . . . ?
C44 Rh2 C39 C40 -99.2(3) . . . . ?
C44 Rh2 C39 C46 22.6(3) . . . . ?
C44 Rh2 N2 C32 -178.9(3) . . . . ?
C44 Rh2 N2 C24 -5.7(2) . . . . ?
C44 Rh2 C43 C42 121.1(4) . . . . ?
C35 C34 C33 C32 170.4(3) . . . . ?
C35 C34 C33 C38 -3.2(5) . . . . ?
C35 C36 C37 C38 -2.7(4) . . . . ?
C12 C11 C10 C15 -2.0(4) . . . . ?
C12 C11 C10 C9 177.4(3) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C27 C26 C24 N2 -66.5(4) . . . . ?
C27 C26 C24 C25 170.0(3) . . . . ?
C27 C26 C31 C30 0.0(5) . . . . ?
C26 C27 C28 C29 0.3(6) . . . . ?
C26 C31 C30 C29 1.4(6) . . . . ?
C1 C3 C8 C7 176.1(3) . . . . ?
C1 C3 C4 C5 -176.3(3) . . . . ?
C1 N1 C9 C10 -175.4(3) . . . . ?
C38 C33 C32 N2 -177.4(4) . . . . ?
C22 C21 C20 Rh1 104.7(3) . . . . ?
C22 C21 C20 C19 2.3(6) . . . . ?
C24 N2 C32 C33 -168.6(4) . . . . ?
C24 C26 C31 C30 -178.4(3) . . . . ?
C13 C14 C15 C10 0.7(5) . . . . ?
C45 C44 C43 Rh2 105.0(4) . . . . ?
C45 C44 C43 C42 2.1(6) . . . . ?
C14 C15 C10 C11 0.6(5) . . . . ?
C14 C15 C10 C9 -178.9(3) . . . . ?
C15 C10 C9 N1 -178.0(3) . . . . ?
C43 Rh2 O2 C34 -90.2(4) . . . . ?
C43 Rh2 C40 C39 115.8(3) . . . . ?
C43 Rh2 C40 C41 -4.4(3) . . . . ?
C43 Rh2 C39 C40 -64.1(3) . . . . ?
C43 Rh2 C39 C46 57.7(3) . . . . ?
C43 Rh2 N2 C32 142.2(3) . . . . ?
C43 Rh2 N2 C24 -44.6(2) . . . . ?
C43 Rh2 C44 C45 -120.1(4) . . . . ?
C43 C44 C45 C46 -93.2(4) . . . . ?
C10 C11 C12 C13 2.3(4) . . . . ?
C9 N1 C1 C3 -46.3(3) . . . . ?
C9 N1 C1 C2 82.0(3) . . . . ?
C31 C26 C24 N2 111.8(3) . . . . ?
C31 C26 C24 C25 -11.6(4) . . . . ?
C28 C27 C26 C24 177.6(3) . . . . ?
C28 C27 C26 C31 -0.8(6) . . . . ?
C28 C29 C30 C31 -2.0(6) . . . . ?
C30 C29 C28 C27 1.1(6) . . . . ?
C20 Rh1 O1 C11 -107.1(4) . . . . ?
C20 Rh1 C16 C17 -64.0(3) . . . . ?
C20 Rh1 C16 C23 58.3(2) . . . . ?
C20 Rh1 N1 C1 -31.3(2) . . . . ?
C20 Rh1 N1 C9 155.7(2) . . . . ?
C20 Rh1 C21 C22 -119.3(3) . . . . ?
C20 Rh1 C17 C16 116.1(3) . . . . ?
C20 Rh1 C17 C18 -3.8(2) . . . . ?
C20 C21 C22 C23 -93.5(4) . . . . ?

####################################################################### 
# 
# 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_bwn16283
_database_code_depnum_ccdc_archive 'CCDC 1527938'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;
_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H20 N O Rh'
_chemical_formula_sum            C21H20NORh
_chemical_formula_weight         405.29
_chemical_absolute_configuration ad
_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 0.0033 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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'

_cell_length_a                   17.031(3)
_cell_length_b                   9.954(2)
_cell_length_c                   11.038(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.66(3)
_cell_angle_gamma                90.00
_cell_volume                     1739.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2880
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      2.4172
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7726
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5911
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.99
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 98.5000
_diffrn_measured_fraction_theta_max 27.4739
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.6806
	          2theta: -20.2229
scan:
	Number of images: 240
	           Slice: -110.0000 - 10.0000
	     Image width: 0.5000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.6806
	          2theta: -20.2229
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             2077
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0624
_diffrn_orient_matrix_UB_12      0.0092
_diffrn_orient_matrix_UB_13      0.0035
_diffrn_orient_matrix_UB_21      0.0008
_diffrn_orient_matrix_UB_22      0.0302
_diffrn_orient_matrix_UB_23      -0.0958
_diffrn_orient_matrix_UB_31      0.0214
_diffrn_orient_matrix_UB_32      0.0906
_diffrn_orient_matrix_UB_33      0.0288
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           90.0000
_diffrn_source_power             4.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3098
_reflns_number_total             3403
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         1.531
_refine_diff_density_min         -2.051
_refine_diff_density_rms         0.442
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     289
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1440P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.2138
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C15(H15)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Rh1 Rh 0.81316(3) 0.58742(14) 0.73947(5) 0.0183(2) Uani 1 d . . . U
O1 O 0.9152(4) 0.5510(7) 0.6913(6) 0.0205(15) Uani 1 d . . . U
N1 N 0.7323(5) 0.5410(8) 0.5541(8) 0.0184(15) Uani 1 d . . . U
C1 C 0.7349(7) 0.7127(11) 0.8011(10) 0.0251(19) Uani 1 d . . . U
H1 H 0.6846 0.7613 0.7394 0.030 Uiso 1 calc . . R .
C2 C 0.7316(5) 0.5702(12) 0.8449(8) 0.0205(18) Uani 1 d . . . U
H2 H 0.6795 0.5134 0.8179 0.025 Uiso 1 calc . . R .
C3 C 0.8014(6) 0.5707(13) 0.9827(9) 0.0266(19) Uani 1 d . . . U
H3 H 0.8021 0.4951 1.0428 0.032 Uiso 1 calc . . R .
C4 C 0.7982(7) 0.7161(11) 1.0312(10) 0.028(2) Uani 1 d . . . U
H4A H 0.7441 0.7371 1.0412 0.034 Uiso 1 calc . . R .
H4B H 0.8463 0.7371 1.1127 0.034 Uiso 1 calc . . R .
C5 C 0.8060(7) 0.7823(11) 0.9119(9) 0.0258(18) Uani 1 d . . . U
H5 H 0.8072 0.8828 0.9105 0.031 Uiso 1 calc . . R .
C6 C 0.8838(6) 0.7075(11) 0.9017(9) 0.0244(19) Uani 1 d . . . U
H6 H 0.9376 0.7537 0.9097 0.029 Uiso 1 calc . . R .
C7 C 0.8811(5) 0.590(2) 0.9455(8) 0.0282(17) Uani 1 d . . . U
H7 H 0.9335 0.5354 0.9872 0.034 Uiso 1 calc . . R .
C8 C 1.0727(6) 0.5342(10) 0.6779(9) 0.0189(18) Uani 1 d . . . U
H8 H 1.0688 0.5410 0.7614 0.023 Uiso 1 calc . . R .
C9 C 0.9987(6) 0.5344(9) 0.5621(8) 0.0150(16) Uani 1 d . . . U
C10 C 0.9170(6) 0.5402(9) 0.5741(8) 0.0163(16) Uani 1 d . . . U
C11 C 0.8416(6) 0.5308(10) 0.4591(8) 0.0171(16) Uani 1 d . . . U
C12 C 0.8509(6) 0.5239(11) 0.3345(9) 0.0202(18) Uani 1 d . . . U
H12 H 0.8018 0.5118 0.2582 0.024 Uiso 1 calc . . R .
C13 C 0.7573(6) 0.5222(9) 0.4573(8) 0.0157(16) Uani 1 d . . . U
H13 H 0.7146 0.5003 0.3759 0.019 Uiso 1 calc . . R .
C14 C 0.6351(7) 0.3669(11) 0.5664(12) 0.032(2) Uani 1 d . . . U
H14A H 0.6547 0.3082 0.5120 0.048 Uiso 1 calc . . GR .
H14B H 0.5765 0.3443 0.5535 0.048 Uiso 1 calc . . GR .
H14C H 0.6709 0.3542 0.6583 0.048 Uiso 1 calc . . GR .
C15 C 0.6397(6) 0.5086(9) 0.5292(9) 0.0178(17) Uani 1 d . . . U
H15 H 0.6237 0.5646 0.5918 0.021 Uiso 1 calc . . R .
C16 C 0.5815(6) 0.5505(10) 0.3934(9) 0.0194(18) Uani 1 d . . . U
C17 C 0.5682(7) 0.6820(13) 0.3625(12) 0.034(2) Uani 1 d . . . U
H17 H 0.5965 0.7484 0.4251 0.040 Uiso 1 calc . . R .
C18 C 0.5131(8) 0.7207(13) 0.2393(13) 0.038(2) Uani 1 d . . . U
H18 H 0.5019 0.8134 0.2201 0.045 Uiso 1 calc . . R .
C19 C 0.4754(8) 0.6281(12) 0.1470(12) 0.034(2) Uani 1 d . . . U
H19 H 0.4399 0.6559 0.0620 0.041 Uiso 1 calc . . R .
C20 C 0.4881(8) 0.4946(13) 0.1754(12) 0.031(2) Uani 1 d . . . U
H20 H 0.4602 0.4295 0.1109 0.037 Uiso 1 calc . . R .
C21 C 0.5418(7) 0.4537(13) 0.2985(11) 0.029(2) Uani 1 d . . . U
H21 H 0.5515 0.3608 0.3181 0.035 Uiso 1 calc . . 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 O1 2.029(6) . ?
Rh1 N1 2.053(8) . ?
Rh1 C1 2.113(10) . ?
Rh1 C2 2.122(7) . ?
Rh1 C6 2.120(10) . ?
Rh1 C7 2.137(8) . ?
O1 C10 1.309(10) . ?
N1 C13 1.302(11) . ?
N1 C15 1.533(11) . ?
C1 H1 1.0000 . ?
C1 C2 1.506(16) . ?
C1 C5 1.533(15) . ?
C2 H2 1.0000 . ?
C2 C3 1.547(12) . ?
C3 H3 1.0000 . ?
C3 C4 1.551(17) . ?
C3 C7 1.568(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.522(14) . ?
C5 H5 1.0000 . ?
C5 C6 1.558(14) . ?
C6 H6 1.0000 . ?
C6 C7 1.27(2) . ?
C7 H7 1.0000 . ?
C8 H8 0.9500 . ?
C8 C9 1.426(12) . ?
C8 C12 1.362(13) 2_756 ?
C9 C9 1.388(16) 2_756 ?
C9 C10 1.447(12) . ?
C10 C11 1.437(12) . ?
C11 C12 1.442(12) . ?
C11 C13 1.432(12) . ?
C12 C8 1.362(13) 2_756 ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C15 1.480(13) . ?
C15 H15 1.0000 . ?
C15 C16 1.519(12) . ?
C16 C17 1.350(16) . ?
C16 C21 1.400(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.348(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.364(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(16) . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Rh1 N1 91.3(3) . . ?
O1 Rh1 C1 153.3(4) . . ?
O1 Rh1 C2 157.9(3) . . ?
O1 Rh1 C6 92.8(3) . . ?
O1 Rh1 C7 95.8(3) . . ?
N1 Rh1 C1 100.5(4) . . ?
N1 Rh1 C2 101.2(3) . . ?
N1 Rh1 C6 158.7(4) . . ?
N1 Rh1 C7 164.5(5) . . ?
C1 Rh1 C2 41.7(4) . . ?
C1 Rh1 C6 67.9(4) . . ?
C1 Rh1 C7 79.0(5) . . ?
C2 Rh1 C7 68.0(3) . . ?
C6 Rh1 C2 82.2(4) . . ?
C6 Rh1 C7 34.8(6) . . ?
C10 O1 Rh1 127.4(6) . . ?
C13 N1 Rh1 123.2(6) . . ?
C13 N1 C15 116.7(8) . . ?
C15 N1 Rh1 119.6(6) . . ?
Rh1 C1 H1 123.4 . . ?
C2 C1 Rh1 69.5(5) . . ?
C2 C1 H1 123.4 . . ?
C2 C1 C5 106.4(8) . . ?
C5 C1 Rh1 96.7(6) . . ?
C5 C1 H1 123.4 . . ?
Rh1 C2 H2 124.8 . . ?
C1 C2 Rh1 68.8(5) . . ?
C1 C2 H2 124.8 . . ?
C1 C2 C3 101.9(9) . . ?
C3 C2 Rh1 96.8(5) . . ?
C3 C2 H2 124.8 . . ?
C2 C3 H3 117.8 . . ?
C2 C3 C4 103.3(9) . . ?
C2 C3 C7 99.7(6) . . ?
C4 C3 H3 117.8 . . ?
C4 C3 C7 96.9(10) . . ?
C7 C3 H3 117.8 . . ?
C3 C4 H4A 112.8 . . ?
C3 C4 H4B 112.8 . . ?
H4A C4 H4B 110.3 . . ?
C5 C4 C3 94.6(8) . . ?
C5 C4 H4A 112.8 . . ?
C5 C4 H4B 112.8 . . ?
C1 C5 H5 117.0 . . ?
C1 C5 C6 99.7(8) . . ?
C4 C5 C1 101.4(9) . . ?
C4 C5 H5 117.0 . . ?
C4 C5 C6 101.7(8) . . ?
C6 C5 H5 117.0 . . ?
Rh1 C6 H6 123.3 . . ?
C5 C6 Rh1 95.6(6) . . ?
C5 C6 H6 123.3 . . ?
C7 C6 Rh1 73.4(6) . . ?
C7 C6 C5 105.2(9) . . ?
C7 C6 H6 123.3 . . ?
Rh1 C7 H7 121.6 . . ?
C3 C7 Rh1 95.5(5) . . ?
C3 C7 H7 121.6 . . ?
C6 C7 Rh1 71.9(6) . . ?
C6 C7 C3 111.6(12) . . ?
C6 C7 H7 121.6 . . ?
C9 C8 H8 120.9 . . ?
C12 C8 H8 120.9 2_756 . ?
C12 C8 C9 118.1(8) 2_756 . ?
C8 C9 C10 118.7(8) . . ?
C9 C9 C8 123.1(11) 2_756 . ?
C9 C9 C10 118.2(10) 2_756 . ?
O1 C10 C9 117.8(8) . . ?
O1 C10 C11 122.7(8) . . ?
C11 C10 C9 119.4(8) . . ?
C10 C11 C12 118.0(8) . . ?
C13 C11 C10 125.4(8) . . ?
C13 C11 C12 116.5(8) . . ?
C8 C12 C11 122.4(9) 2_756 . ?
C8 C12 H12 118.8 2_756 . ?
C11 C12 H12 118.8 . . ?
N1 C13 C11 127.6(8) . . ?
N1 C13 H13 116.2 . . ?
C11 C13 H13 116.2 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
N1 C15 H15 106.5 . . ?
C14 C15 N1 107.9(8) . . ?
C14 C15 H15 106.5 . . ?
C14 C15 C16 117.0(9) . . ?
C16 C15 N1 111.9(7) . . ?
C16 C15 H15 106.5 . . ?
C17 C16 C15 120.2(9) . . ?
C17 C16 C21 119.2(10) . . ?
C21 C16 C15 120.6(9) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(12) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(12) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(13) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.1(12) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 120.3 . . ?
C20 C21 C16 119.4(11) . . ?
C20 C21 H21 120.3 . . ?

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
Rh1 O1 C10 C9 170.7(6) . . . . ?
Rh1 O1 C10 C11 -10.8(13) . . . . ?
Rh1 N1 C13 C11 -0.7(14) . . . . ?
Rh1 N1 C15 C14 -81.0(9) . . . . ?
Rh1 N1 C15 C16 148.9(6) . . . . ?
Rh1 C1 C2 C3 92.7(5) . . . . ?
Rh1 C1 C5 C4 -105.9(7) . . . . ?
Rh1 C1 C5 C6 -1.7(8) . . . . ?
Rh1 C2 C3 C4 102.0(7) . . . . ?
Rh1 C2 C3 C7 2.4(11) . . . . ?
Rh1 C6 C7 C3 -88.8(7) . . . . ?
O1 Rh1 N1 C13 -9.4(8) . . . . ?
O1 Rh1 N1 C15 162.4(6) . . . . ?
O1 Rh1 C1 C2 -150.0(6) . . . . ?
O1 Rh1 C1 C5 -45.0(11) . . . . ?
O1 Rh1 C2 C1 143.4(9) . . . . ?
O1 Rh1 C2 C3 43.2(15) . . . . ?
O1 Rh1 C6 C5 159.6(6) . . . . ?
O1 Rh1 C6 C7 -96.2(6) . . . . ?
O1 Rh1 C7 C3 -162.6(8) . . . . ?
O1 Rh1 C7 C6 86.5(7) . . . . ?
O1 C10 C11 C12 177.9(9) . . . . ?
O1 C10 C11 C13 -4.7(15) . . . . ?
N1 Rh1 O1 C10 15.4(8) . . . . ?
N1 Rh1 C1 C2 95.1(6) . . . . ?
N1 Rh1 C1 C5 -159.9(6) . . . . ?
N1 Rh1 C2 C1 -93.3(6) . . . . ?
N1 Rh1 C2 C3 166.5(7) . . . . ?
N1 Rh1 C6 C5 58.8(12) . . . . ?
N1 Rh1 C6 C7 163.0(8) . . . . ?
N1 Rh1 C7 C3 -46(2) . . . . ?
N1 Rh1 C7 C6 -156.5(14) . . . . ?
N1 C15 C16 C17 -69.5(12) . . . . ?
N1 C15 C16 C21 109.8(10) . . . . ?
C1 Rh1 O1 C10 -101.5(10) . . . . ?
C1 Rh1 N1 C13 146.5(8) . . . . ?
C1 Rh1 N1 C15 -41.7(7) . . . . ?
C1 Rh1 C2 C3 -100.2(9) . . . . ?
C1 Rh1 C6 C5 -1.3(6) . . . . ?
C1 Rh1 C6 C7 102.8(7) . . . . ?
C1 Rh1 C7 C3 44.0(9) . . . . ?
C1 Rh1 C7 C6 -67.0(7) . . . . ?
C1 C2 C3 C4 32.3(8) . . . . ?
C1 C2 C3 C7 -67.3(11) . . . . ?
C1 C5 C6 Rh1 1.7(8) . . . . ?
C1 C5 C6 C7 -72.5(10) . . . . ?
C2 Rh1 O1 C10 140.3(10) . . . . ?
C2 Rh1 N1 C13 -171.1(8) . . . . ?
C2 Rh1 N1 C15 0.7(7) . . . . ?
C2 Rh1 C1 C5 105.0(8) . . . . ?
C2 Rh1 C6 C5 -42.0(6) . . . . ?
C2 Rh1 C6 C7 62.1(7) . . . . ?
C2 Rh1 C7 C3 1.9(8) . . . . ?
C2 Rh1 C7 C6 -109.1(8) . . . . ?
C2 C1 C5 C4 -35.3(9) . . . . ?
C2 C1 C5 C6 68.8(9) . . . . ?
C2 C3 C4 C5 -52.8(8) . . . . ?
C2 C3 C7 Rh1 -2.4(11) . . . . ?
C2 C3 C7 C6 70.3(12) . . . . ?
C3 C4 C5 C1 52.5(9) . . . . ?
C3 C4 C5 C6 -50.1(9) . . . . ?
C4 C3 C7 Rh1 -107.3(8) . . . . ?
C4 C3 C7 C6 -34.6(10) . . . . ?
C4 C5 C6 Rh1 105.7(7) . . . . ?
C4 C5 C6 C7 31.4(11) . . . . ?
C5 C1 C2 Rh1 -91.2(7) . . . . ?
C5 C1 C2 C3 1.6(9) . . . . ?
C5 C6 C7 Rh1 91.4(7) . . . . ?
C5 C6 C7 C3 2.6(11) . . . . ?
C6 Rh1 O1 C10 -143.7(8) . . . . ?
C6 Rh1 N1 C13 91.7(12) . . . . ?
C6 Rh1 N1 C15 -96.5(11) . . . . ?
C6 Rh1 C1 C2 -103.7(6) . . . . ?
C6 Rh1 C1 C5 1.4(6) . . . . ?
C6 Rh1 C2 C1 65.3(6) . . . . ?
C6 Rh1 C2 C3 -34.8(8) . . . . ?
C6 Rh1 C7 C3 110.9(12) . . . . ?
C7 Rh1 O1 C10 -178.4(9) . . . . ?
C7 Rh1 N1 C13 -126.9(17) . . . . ?
C7 Rh1 N1 C15 44.9(19) . . . . ?
C7 Rh1 C1 C2 -69.1(7) . . . . ?
C7 Rh1 C1 C5 35.9(7) . . . . ?
C7 Rh1 C2 C1 98.3(8) . . . . ?
C7 Rh1 C2 C3 -1.9(8) . . . . ?
C7 Rh1 C6 C5 -104.2(9) . . . . ?
C7 C3 C4 C5 48.9(8) . . . . ?
C8 C9 C10 O1 3.0(13) . . . . ?
C8 C9 C10 C11 -175.5(9) . . . . ?
C9 C9 C10 O1 -174.6(6) 2_756 . . . ?
C9 C9 C10 C11 6.8(10) 2_756 . . . ?
C9 C10 C11 C12 -3.7(14) . . . . ?
C9 C10 C11 C13 173.8(8) . . . . ?
C10 C11 C12 C8 -4.0(15) . . . 2_756 ?
C10 C11 C13 N1 11.0(16) . . . . ?
C12 C8 C9 C9 -4.8(12) 2_756 . . 2_756 ?
C12 C8 C9 C10 177.7(9) 2_756 . . . ?
C12 C11 C13 N1 -171.6(10) . . . . ?
C13 N1 C15 C14 91.3(10) . . . . ?
C13 N1 C15 C16 -38.8(11) . . . . ?
C13 C11 C12 C8 178.3(9) . . . 2_756 ?
C14 C15 C16 C17 165.3(11) . . . . ?
C14 C15 C16 C21 -15.4(13) . . . . ?
C15 N1 C13 C11 -172.7(8) . . . . ?
C15 C16 C17 C18 -178.2(10) . . . . ?
C15 C16 C21 C20 179.3(9) . . . . ?
C16 C17 C18 C19 -3(2) . . . . ?
C17 C16 C21 C20 -1.4(16) . . . . ?
C17 C18 C19 C20 3(2) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C19 C20 C21 C16 1.0(18) . . . . ?
C21 C16 C17 C18 2.5(18) . . . . ?

_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_n-2
_database_code_depnum_ccdc_archive 'CCDC 1527936'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;
_audit_creation_date             2016-11-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C38 H38 N2 O2 Rh2)'
_chemical_formula_sum            'C19 H19 N O Rh'
_chemical_formula_weight         380.26
_chemical_absolute_configuration rm
_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 0.0033 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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.960(3)
_cell_length_b                   9.900(2)
_cell_length_c                   13.100(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.53(3)
_cell_angle_gamma                90
_cell_volume                     1584.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.5074
_cell_measurement_theta_min      2.6366
_shelx_estimated_absorpt_T_max   0.660
_shelx_estimated_absorpt_T_min   0.642
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.42
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17815
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.500
_diffrn_reflns_theta_min         2.710
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.846
_reflns_number_gt                9218
_reflns_number_total             9748
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Flack x determined using 3518 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.028(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         9748
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.037
_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)+(0.0377P)²+0.2284P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0834
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24), C8(H8), C19(H19), C5(H5), C20(H20), C17(H17), C18(H18), C2(H2),
 C21(H21), C4(H4), C22(H22), C1(H1), C3(H3), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C38(H38), C35(H35), C16(H16), C15(H15), C13(H13), C14(H14),
 C12(H12), C11(H11), C27(H27), C31(H31), C28(H28), C30(H30), C29(H29)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Rh1 Rh -0.46910(3) -0.61989(3) -0.36047(3) 0.01638(8) Uani 1 1 d . . . . .
Rh2 Rh 0.02510(3) -1.24253(3) -0.13938(3) 0.01669(8) Uani 1 1 d . . . . .
N2 N -0.3404(3) -0.6153(4) -0.4202(3) 0.0172(7) Uani 1 1 d . . . . .
C32 C -0.2568(4) -0.6947(5) -0.3878(4) 0.0172(8) Uani 1 1 d . . . . .
H32 H -0.1992 -0.6749 -0.4127 0.021 Uiso 1 1 calc R . . . .
O1 O -0.0302(3) -1.0726(3) -0.2277(3) 0.0184(7) Uani 1 1 d . . . . .
C33 C -0.2419(4) -0.8112(5) -0.3171(4) 0.0159(8) Uani 1 1 d . . . . .
C38 C -0.1450(4) -0.8869(5) -0.2980(4) 0.0163(8) Uani 1 1 d . . . . .
H38 H -0.0922 -0.8533 -0.3250 0.020 Uiso 1 1 calc R . . . .
C35 C -0.3036(4) -0.9822(5) -0.2202(3) 0.0170(9) Uani 1 1 d . . . . .
H35 H -0.3568 -1.0163 -0.1940 0.020 Uiso 1 1 calc R . . . .
C36 C -0.2079(4) -1.0582(5) -0.2036(4) 0.0158(8) Uani 1 1 d . . . . .
C37 C -0.1231(4) -1.0091(5) -0.2413(4) 0.0176(9) Uani 1 1 d . . . . .
C10 C -0.2215(4) -1.3834(5) -0.0020(4) 0.0193(10) Uani 1 1 d . . . . .
C34 C -0.3231(4) -0.8573(5) -0.2742(3) 0.0153(8) Uani 1 1 d . . . . .
C24 C -0.3441(4) -0.5131(5) -0.5069(4) 0.0178(9) Uani 1 1 d . . . . .
H24 H -0.3830 -0.4343 -0.4926 0.021 Uiso 1 1 calc R . . . .
N1 N -0.1222(3) -1.2680(4) -0.1136(3) 0.0159(8) Uani 1 1 d . . . . .
C8 C -0.1450(4) -1.3987(4) -0.0660(4) 0.0189(9) Uani 1 1 d . . . . .
H8 H -0.0750 -1.4316 -0.0161 0.023 Uiso 1 1 calc R . . . .
C16 C -0.2032(4) -1.1829(5) -0.1461(4) 0.0183(9) Uani 1 1 d . . . . .
H16 H -0.2658 -1.2057 -0.1302 0.022 Uiso 1 1 calc R . . . .
C15 C -0.3300(4) -1.4272(5) -0.0389(4) 0.0263(10) Uani 1 1 d . . . . .
H15 H -0.3584 -1.4658 -0.1074 0.032 Uiso 1 1 calc R . . . .
C19 C -0.6837(4) -0.5362(5) -0.4468(4) 0.0223(10) Uani 1 1 d . . . . .
H19 H -0.7452 -0.5640 -0.5104 0.027 Uiso 1 1 calc R . . . .
C5 C 0.1921(4) -1.2031(5) -0.1213(4) 0.0214(10) Uani 1 1 d . . . . .
H5 H 0.2192 -1.1129 -0.1300 0.026 Uiso 1 1 calc R . . . .
C20 C -0.6316(4) -0.6442(5) -0.3607(4) 0.0211(10) Uani 1 1 d . . . . .
H20 H -0.6649 -0.7328 -0.3596 0.025 Uiso 1 1 calc R . . . .
C17 C -0.5188(4) -0.4163(5) -0.3721(4) 0.0228(10) Uani 1 1 d . . . . .
H17 H -0.4698 -0.3408 -0.3720 0.027 Uiso 1 1 calc R . . . .
C18 C -0.5797(4) -0.4847(5) -0.4659(4) 0.0227(10) Uani 1 1 d . . . . .
H18 H -0.5773 -0.4618 -0.5379 0.027 Uiso 1 1 calc R . . . .
C2 C 0.0931(4) -1.4359(5) -0.0940(4) 0.0249(10) Uani 1 1 d . . . . .
H2 H 0.0492 -1.5150 -0.0901 0.030 Uiso 1 1 calc R . . . .
C21 C -0.5712(4) -0.5756(5) -0.2669(4) 0.0212(10) Uani 1 1 d . . . . .
H21 H -0.5580 -0.6110 -0.1938 0.025 Uiso 1 1 calc R . . . .
C7 C 0.2819(4) -1.4147(6) -0.0677(4) 0.0293(11) Uani 1 1 d . . . . .
H7A H 0.3411 -1.3936 -0.0947 0.035 Uiso 1 1 calc R . . . .
H7B H 0.3017 -1.4907 -0.0182 0.035 Uiso 1 1 calc R . . . .
C4 C 0.1501(4) -1.2911(5) -0.2065(4) 0.0208(10) Uani 1 1 d . . . . .
H4 H 0.1447 -1.2698 -0.2811 0.025 Uiso 1 1 calc R . . . .
C22 C -0.5859(4) -0.4245(5) -0.2952(4) 0.0242(10) Uani 1 1 d . . . . .
H22 H -0.5681 -0.3602 -0.2349 0.029 Uiso 1 1 calc R . . . .
C1 C 0.1356(4) -1.3457(5) -0.0077(4) 0.0234(10) Uani 1 1 d . . . . .
H1 H 0.1241 -1.3563 0.0621 0.028 Uiso 1 1 calc R . . . .
C23 C -0.7044(4) -0.4233(5) -0.3765(4) 0.0252(10) Uani 1 1 d . . . . .
H23A H -0.7585 -0.4475 -0.3433 0.030 Uiso 1 1 calc R . . . .
H23B H -0.7238 -0.3383 -0.4150 0.030 Uiso 1 1 calc R . . . .
C13 C -0.3565(5) -1.3588(6) 0.1264(5) 0.0362(13) Uani 1 1 d . . . . .
H13 H -0.4011 -1.3520 0.1690 0.043 Uiso 1 1 calc R . . . .
C3 C 0.1724(5) -1.4344(5) -0.1581(4) 0.0246(10) Uani 1 1 d . . . . .
H3 H 0.1672 -1.5092 -0.2086 0.030 Uiso 1 1 calc R . . . .
C14 C -0.3961(5) -1.4144(7) 0.0243(5) 0.0354(13) Uani 1 1 d . . . . .
H14 H -0.4684 -1.4437 -0.0025 0.042 Uiso 1 1 calc R . . . .
C6 C 0.2431(4) -1.2902(6) -0.0182(4) 0.0258(11) Uani 1 1 d . . . . .
H6 H 0.2956 -1.2470 0.0454 0.031 Uiso 1 1 calc R . . . .
C12 C -0.2481(6) -1.3124(6) 0.1653(5) 0.0349(13) Uani 1 1 d . . . . .
H12 H -0.2207 -1.2728 0.2335 0.042 Uiso 1 1 calc R . . . .
C9 C -0.1838(5) -1.5007(5) -0.1589(4) 0.0263(10) Uani 1 1 d . . . . .
H9A H -0.1872 -1.5890 -0.1299 0.039 Uiso 1 1 calc GR . . . .
H9B H -0.1333 -1.5017 -0.1983 0.039 Uiso 1 1 calc GR . . . .
H9C H -0.2551 -1.4753 -0.2066 0.039 Uiso 1 1 calc GR . . . .
C11 C -0.1818(5) -1.3257(5) 0.1019(4) 0.0271(11) Uani 1 1 d . . . . .
H11 H -0.1097 -1.2958 0.1286 0.033 Uiso 1 1 calc R . . . .
O2 O -0.4150(3) -0.7944(3) -0.2828(3) 0.0194(7) Uani 1 1 d . . . . .
C26 C -0.2333(4) -0.4621(5) -0.5054(4) 0.0190(9) Uani 1 1 d . . . . .
C27 C -0.1852(4) -0.3559(5) -0.4369(4) 0.0241(10) Uani 1 1 d . . . . .
H27 H -0.2193 -0.3212 -0.3903 0.029 Uiso 1 1 calc R . . . .
C25 C -0.4153(4) -0.5690(5) -0.6155(4) 0.0227(10) Uani 1 1 d . . . . .
H25A H -0.3779 -0.6423 -0.6361 0.034 Uiso 1 1 calc GR . . . .
H25B H -0.4300 -0.4991 -0.6692 0.034 Uiso 1 1 calc GR . . . .
H25C H -0.4831 -0.6010 -0.6098 0.034 Uiso 1 1 calc GR . . . .
C31 C -0.1799(4) -0.5126(5) -0.5740(4) 0.0244(10) Uani 1 1 d . . . . .
H31 H -0.2113 -0.5835 -0.6206 0.029 Uiso 1 1 calc R . . . .
C28 C -0.0861(5) -0.3006(6) -0.4372(4) 0.0310(12) Uani 1 1 d . . . . .
H28 H -0.0549 -0.2290 -0.3913 0.037 Uiso 1 1 calc R . . . .
C30 C -0.0810(5) -0.4591(6) -0.5738(5) 0.0313(12) Uani 1 1 d . . . . .
H30 H -0.0460 -0.4947 -0.6192 0.038 Uiso 1 1 calc R . . . .
C29 C -0.0344(4) -0.3518(6) -0.5053(5) 0.0319(12) Uani 1 1 d . . . . .
H29 H 0.0315 -0.3147 -0.5054 0.038 Uiso 1 1 calc 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 N2 2.066(4) . ?
Rh1 C20 2.118(5) . ?
Rh1 C17 2.106(5) . ?
Rh1 C18 2.105(5) . ?
Rh1 C21 2.128(5) . ?
Rh1 O2 2.009(3) . ?
Rh2 O1 2.032(3) . ?
Rh2 N1 2.061(4) . ?
Rh2 C5 2.133(5) . ?
Rh2 C2 2.108(5) . ?
Rh2 C4 2.140(5) . ?
Rh2 C1 2.101(5) . ?
N2 C32 1.289(6) . ?
N2 C24 1.510(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.451(6) . ?
O1 C37 1.317(6) . ?
C33 C38 1.411(6) . ?
C33 C34 1.424(6) . ?
C38 H38 0.9300 . ?
C38 C37 1.399(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.404(6) . ?
C35 C34 1.405(6) . ?
C36 C37 1.431(7) . ?
C36 C16 1.437(6) . ?
C10 C8 1.506(7) . ?
C10 C15 1.394(7) . ?
C10 C11 1.405(7) . ?
C34 O2 1.315(5) . ?
C24 H24 0.9800 . ?
C24 C26 1.516(7) . ?
C24 C25 1.518(7) . ?
N1 C8 1.508(6) . ?
N1 C16 1.302(6) . ?
C8 H8 0.9800 . ?
C8 C9 1.531(7) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.382(8) . ?
C19 H19 0.9800 . ?
C19 C20 1.537(7) . ?
C19 C18 1.539(7) . ?
C19 C23 1.527(7) . ?
C5 H5 0.9800 . ?
C5 C4 1.376(7) . ?
C5 C6 1.551(7) . ?
C20 H20 0.9800 . ?
C20 C21 1.393(7) . ?
C17 H17 0.9800 . ?
C17 C18 1.394(7) . ?
C17 C22 1.538(7) . ?
C18 H18 0.9800 . ?
C2 H2 0.9800 . ?
C2 C1 1.401(7) . ?
C2 C3 1.528(7) . ?
C21 H21 0.9800 . ?
C21 C22 1.538(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C3 1.527(8) . ?
C7 C6 1.553(7) . ?
C4 H4 0.9800 . ?
C4 C3 1.541(7) . ?
C22 H22 0.9800 . ?
C22 C23 1.549(7) . ?
C1 H1 0.9800 . ?
C1 C6 1.546(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.377(9) . ?
C13 C12 1.402(9) . ?
C3 H3 0.9800 . ?
C14 H14 0.9300 . ?
C6 H6 0.9800 . ?
C12 H12 0.9300 . ?
C12 C11 1.386(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11 0.9300 . ?
C26 C27 1.387(7) . ?
C26 C31 1.397(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.398(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C30 1.387(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.392(8) . ?
C29 H29 0.9300 . ?

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
N2 Rh1 C20 158.43(17) . . ?
N2 Rh1 C17 102.57(19) . . ?
N2 Rh1 C18 101.33(18) . . ?
N2 Rh1 C21 161.72(18) . . ?
C20 Rh1 C21 38.30(19) . . ?
C17 Rh1 C20 80.17(19) . . ?
C17 Rh1 C21 67.09(19) . . ?
C18 Rh1 C20 67.25(19) . . ?
C18 Rh1 C17 38.7(2) . . ?
C18 Rh1 C21 80.16(19) . . ?
O2 Rh1 N2 91.22(15) . . ?
O2 Rh1 C20 94.65(16) . . ?
O2 Rh1 C17 155.03(17) . . ?
O2 Rh1 C18 157.70(17) . . ?
O2 Rh1 C21 93.69(16) . . ?
O1 Rh2 N1 91.44(14) . . ?
O1 Rh2 C5 93.63(16) . . ?
O1 Rh2 C2 161.24(17) . . ?
O1 Rh2 C4 97.09(16) . . ?
O1 Rh2 C1 152.07(18) . . ?
N1 Rh2 C5 164.72(17) . . ?
N1 Rh2 C2 99.54(18) . . ?
N1 Rh2 C4 155.36(17) . . ?
N1 Rh2 C1 102.73(18) . . ?
C5 Rh2 C4 37.57(19) . . ?
C2 Rh2 C5 79.7(2) . . ?
C2 Rh2 C4 67.0(2) . . ?
C1 Rh2 C5 67.0(2) . . ?
C1 Rh2 C2 38.9(2) . . ?
C1 Rh2 C4 79.98(19) . . ?
C32 N2 Rh1 123.9(3) . . ?
C32 N2 C24 117.9(4) . . ?
C24 N2 Rh1 118.2(3) . . ?
N2 C32 H32 116.1 . . ?
N2 C32 C33 127.8(5) . . ?
C33 C32 H32 116.1 . . ?
C37 O1 Rh2 127.2(3) . . ?
C38 C33 C32 117.1(4) . . ?
C38 C33 C34 119.4(4) . . ?
C34 C33 C32 123.2(4) . . ?
C33 C38 H38 117.8 . . ?
C37 C38 C33 124.3(4) . . ?
C37 C38 H38 117.8 . . ?
C36 C35 H35 118.3 . . ?
C36 C35 C34 123.4(5) . . ?
C34 C35 H35 118.3 . . ?
C35 C36 C37 120.4(4) . . ?
C35 C36 C16 114.9(4) . . ?
C37 C36 C16 124.7(4) . . ?
O1 C37 C38 119.9(4) . . ?
O1 C37 C36 124.4(4) . . ?
C38 C37 C36 115.7(4) . . ?
C15 C10 C8 123.4(5) . . ?
C15 C10 C11 117.6(5) . . ?
C11 C10 C8 119.0(5) . . ?
C35 C34 C33 116.6(4) . . ?
O2 C34 C33 125.6(4) . . ?
O2 C34 C35 117.8(4) . . ?
N2 C24 H24 106.2 . . ?
N2 C24 C26 114.9(4) . . ?
N2 C24 C25 108.5(4) . . ?
C26 C24 H24 106.2 . . ?
C26 C24 C25 114.2(4) . . ?
C25 C24 H24 106.2 . . ?
C8 N1 Rh2 119.5(3) . . ?
C16 N1 Rh2 123.9(3) . . ?
C16 N1 C8 116.2(4) . . ?
C10 C8 N1 113.7(4) . . ?
C10 C8 H8 107.2 . . ?
C10 C8 C9 114.0(4) . . ?
N1 C8 H8 107.2 . . ?
N1 C8 C9 107.2(4) . . ?
C9 C8 H8 107.2 . . ?
C36 C16 H16 116.0 . . ?
N1 C16 C36 128.0(5) . . ?
N1 C16 H16 116.0 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.2(5) . . ?
C14 C15 H15 119.4 . . ?
C20 C19 H19 117.5 . . ?
C20 C19 C18 99.0(4) . . ?
C18 C19 H19 117.5 . . ?
C23 C19 H19 117.5 . . ?
C23 C19 C20 100.9(4) . . ?
C23 C19 C18 101.3(4) . . ?
Rh2 C5 H5 122.9 . . ?
C4 C5 Rh2 71.5(3) . . ?
C4 C5 H5 122.9 . . ?
C4 C5 C6 107.0(4) . . ?
C6 C5 Rh2 96.7(3) . . ?
C6 C5 H5 122.9 . . ?
Rh1 C20 H20 123.0 . . ?
C19 C20 Rh1 96.6(3) . . ?
C19 C20 H20 123.0 . . ?
C21 C20 Rh1 71.2(3) . . ?
C21 C20 C19 106.7(4) . . ?
C21 C20 H20 123.0 . . ?
Rh1 C17 H17 123.2 . . ?
C18 C17 Rh1 70.6(3) . . ?
C18 C17 H17 123.2 . . ?
C18 C17 C22 105.9(4) . . ?
C22 C17 Rh1 97.3(3) . . ?
C22 C17 H17 123.2 . . ?
Rh1 C18 H18 123.0 . . ?
C19 C18 Rh1 97.1(3) . . ?
C19 C18 H18 123.0 . . ?
C17 C18 Rh1 70.7(3) . . ?
C17 C18 C19 106.6(4) . . ?
C17 C18 H18 123.0 . . ?
Rh2 C2 H2 123.0 . . ?
C1 C2 Rh2 70.3(3) . . ?
C1 C2 H2 123.0 . . ?
C1 C2 C3 106.4(5) . . ?
C3 C2 Rh2 97.6(3) . . ?
C3 C2 H2 123.0 . . ?
Rh1 C21 H21 123.4 . . ?
C20 C21 Rh1 70.5(3) . . ?
C20 C21 H21 123.4 . . ?
C20 C21 C22 105.9(4) . . ?
C22 C21 Rh1 96.5(3) . . ?
C22 C21 H21 123.4 . . ?
H7A C7 H7B 110.3 . . ?
C3 C7 H7A 112.8 . . ?
C3 C7 H7B 112.8 . . ?
C3 C7 C6 94.5(4) . . ?
C6 C7 H7A 112.8 . . ?
C6 C7 H7B 112.8 . . ?
Rh2 C4 H4 123.4 . . ?
C5 C4 Rh2 70.9(3) . . ?
C5 C4 H4 123.4 . . ?
C5 C4 C3 106.3(4) . . ?
C3 C4 Rh2 95.8(3) . . ?
C3 C4 H4 123.4 . . ?
C17 C22 H22 117.5 . . ?
C17 C22 C23 101.4(4) . . ?
C21 C22 C17 99.1(4) . . ?
C21 C22 H22 117.5 . . ?
C21 C22 C23 100.8(4) . . ?
C23 C22 H22 117.5 . . ?
Rh2 C1 H1 122.9 . . ?
C2 C1 Rh2 70.8(3) . . ?
C2 C1 H1 122.9 . . ?
C2 C1 C6 106.1(4) . . ?
C6 C1 Rh2 98.1(3) . . ?
C6 C1 H1 122.9 . . ?
C19 C23 C22 94.3(4) . . ?
C19 C23 H23A 112.9 . . ?
C19 C23 H23B 112.9 . . ?
C22 C23 H23A 112.9 . . ?
C22 C23 H23B 112.9 . . ?
H23A C23 H23B 110.3 . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.2(6) . . ?
C12 C13 H13 120.4 . . ?
C2 C3 C4 99.6(4) . . ?
C2 C3 H3 117.2 . . ?
C7 C3 C2 101.3(4) . . ?
C7 C3 C4 101.5(4) . . ?
C7 C3 H3 117.2 . . ?
C4 C3 H3 117.2 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.9(6) . . ?
C13 C14 H14 119.6 . . ?
C5 C6 C7 100.4(4) . . ?
C5 C6 H6 118.1 . . ?
C7 C6 H6 118.1 . . ?
C1 C6 C5 98.1(4) . . ?
C1 C6 C7 100.5(4) . . ?
C1 C6 H6 118.1 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.3(6) . . ?
C12 C11 H11 119.4 . . ?
C34 O2 Rh1 127.1(3) . . ?
C27 C26 C24 118.6(4) . . ?
C27 C26 C31 118.4(5) . . ?
C31 C26 C24 122.9(4) . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(5) . . ?
C28 C27 H27 119.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C31 H31 119.4 . . ?
C30 C31 C26 121.2(5) . . ?
C30 C31 H31 119.4 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 H28 119.9 . . ?
C31 C30 H30 120.2 . . ?
C31 C30 C29 119.6(5) . . ?
C29 C30 H30 120.2 . . ?
C28 C29 C30 119.9(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?

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
Rh1 N2 C32 C33 9.0(7) . . . . ?
Rh1 N2 C24 C26 148.9(3) . . . . ?
Rh1 N2 C24 C25 -81.9(4) . . . . ?
Rh1 C20 C21 C22 91.3(4) . . . . ?
Rh1 C17 C18 C19 91.9(3) . . . . ?
Rh1 C17 C22 C21 -1.2(4) . . . . ?
Rh1 C17 C22 C23 -104.3(3) . . . . ?
Rh1 C21 C22 C17 1.2(4) . . . . ?
Rh1 C21 C22 C23 104.8(3) . . . . ?
Rh2 O1 C37 C38 175.0(3) . . . . ?
Rh2 O1 C37 C36 -6.7(6) . . . . ?
Rh2 N1 C8 C10 151.3(3) . . . . ?
Rh2 N1 C8 C9 -81.8(4) . . . . ?
Rh2 N1 C16 C36 -0.5(7) . . . . ?
Rh2 C5 C4 C3 -90.6(4) . . . . ?
Rh2 C5 C6 C7 104.6(4) . . . . ?
Rh2 C5 C6 C1 2.3(4) . . . . ?
Rh2 C2 C1 C6 -93.2(3) . . . . ?
Rh2 C2 C3 C7 106.1(4) . . . . ?
Rh2 C2 C3 C4 2.2(4) . . . . ?
Rh2 C4 C3 C2 -2.2(4) . . . . ?
Rh2 C4 C3 C7 -105.9(4) . . . . ?
Rh2 C1 C6 C5 -2.3(4) . . . . ?
Rh2 C1 C6 C7 -104.6(3) . . . . ?
N2 C32 C33 C38 176.6(5) . . . . ?
N2 C32 C33 C34 1.6(8) . . . . ?
N2 C24 C26 C27 -84.6(5) . . . . ?
N2 C24 C26 C31 98.8(5) . . . . ?
C32 N2 C24 C26 -31.1(6) . . . . ?
C32 N2 C24 C25 98.1(5) . . . . ?
C32 C33 C38 C37 -173.2(4) . . . . ?
C32 C33 C34 C35 171.0(4) . . . . ?
C32 C33 C34 O2 -7.6(7) . . . . ?
C33 C38 C37 O1 179.9(4) . . . . ?
C33 C38 C37 C36 1.4(7) . . . . ?
C33 C34 O2 Rh1 1.5(6) . . . . ?
C38 C33 C34 C35 -3.9(6) . . . . ?
C38 C33 C34 O2 177.6(4) . . . . ?
C35 C36 C37 O1 178.9(4) . . . . ?
C35 C36 C37 C38 -2.7(6) . . . . ?
C35 C36 C16 N1 -175.1(5) . . . . ?
C35 C34 O2 Rh1 -177.1(3) . . . . ?
C36 C35 C34 C33 2.6(6) . . . . ?
C36 C35 C34 O2 -178.7(4) . . . . ?
C37 C36 C16 N1 3.9(8) . . . . ?
C10 C15 C14 C13 -0.5(9) . . . . ?
C34 C33 C38 C37 1.9(7) . . . . ?
C34 C35 C36 C37 0.8(7) . . . . ?
C34 C35 C36 C16 179.7(4) . . . . ?
C24 N2 C32 C33 -171.0(4) . . . . ?
C24 C26 C27 C28 -176.4(5) . . . . ?
C24 C26 C31 C30 176.9(5) . . . . ?
C8 C10 C15 C14 178.1(5) . . . . ?
C8 C10 C11 C12 -178.4(5) . . . . ?
C8 N1 C16 C36 -173.4(4) . . . . ?
C16 C36 C37 O1 0.0(7) . . . . ?
C16 C36 C37 C38 178.4(4) . . . . ?
C16 N1 C8 C10 -35.4(6) . . . . ?
C16 N1 C8 C9 91.5(5) . . . . ?
C15 C10 C8 N1 106.5(5) . . . . ?
C15 C10 C8 C9 -16.8(7) . . . . ?
C15 C10 C11 C12 -0.1(7) . . . . ?
C19 C20 C21 Rh1 -91.4(3) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C5 C4 C3 C2 69.6(5) . . . . ?
C5 C4 C3 C7 -34.1(5) . . . . ?
C20 C19 C18 Rh1 2.6(4) . . . . ?
C20 C19 C18 C17 -69.4(5) . . . . ?
C20 C19 C23 C22 51.1(4) . . . . ?
C20 C21 C22 C17 -70.3(5) . . . . ?
C20 C21 C22 C23 33.3(5) . . . . ?
C17 C22 C23 C19 50.4(4) . . . . ?
C18 C19 C20 Rh1 -2.6(4) . . . . ?
C18 C19 C20 C21 69.8(5) . . . . ?
C18 C19 C23 C22 -50.5(4) . . . . ?
C18 C17 C22 C21 70.6(5) . . . . ?
C18 C17 C22 C23 -32.5(5) . . . . ?
C2 C1 C6 C5 70.0(5) . . . . ?
C2 C1 C6 C7 -32.3(5) . . . . ?
C21 C22 C23 C19 -51.2(4) . . . . ?
C4 C5 C6 C7 32.0(5) . . . . ?
C4 C5 C6 C1 -70.4(5) . . . . ?
C22 C17 C18 Rh1 -92.3(3) . . . . ?
C22 C17 C18 C19 -0.5(5) . . . . ?
C1 C2 C3 C7 34.5(5) . . . . ?
C1 C2 C3 C4 -69.4(5) . . . . ?
C23 C19 C20 Rh1 -106.0(3) . . . . ?
C23 C19 C20 C21 -33.7(5) . . . . ?
C23 C19 C18 Rh1 105.7(3) . . . . ?
C23 C19 C18 C17 33.8(5) . . . . ?
C13 C12 C11 C10 0.8(8) . . . . ?
C3 C2 C1 Rh2 92.3(3) . . . . ?
C3 C2 C1 C6 -0.9(5) . . . . ?
C3 C7 C6 C5 -49.8(5) . . . . ?
C3 C7 C6 C1 50.6(4) . . . . ?
C14 C13 C12 C11 -1.4(9) . . . . ?
C6 C5 C4 Rh2 91.5(3) . . . . ?
C6 C5 C4 C3 0.8(5) . . . . ?
C6 C7 C3 C2 -51.5(5) . . . . ?
C6 C7 C3 C4 50.8(4) . . . . ?
C12 C13 C14 C15 1.2(9) . . . . ?
C11 C10 C8 N1 -75.4(5) . . . . ?
C11 C10 C8 C9 161.4(4) . . . . ?
C11 C10 C15 C14 0.0(8) . . . . ?
C26 C27 C28 C29 -0.5(8) . . . . ?
C26 C31 C30 C29 -0.9(8) . . . . ?
C27 C26 C31 C30 0.3(8) . . . . ?
C27 C28 C29 C30 -0.1(9) . . . . ?
C25 C24 C26 C27 149.1(4) . . . . ?
C25 C24 C26 C31 -27.5(6) . . . . ?
C31 C26 C27 C28 0.4(7) . . . . ?
C31 C30 C29 C28 0.8(9) . . . . ?

_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_bwn16285
_database_code_depnum_ccdc_archive 'CCDC 1527937'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;
_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C44 H42 N2 O2 Rh2, C H Cl3'
_chemical_formula_sum            C45H43Cl3N2O2Rh2
_chemical_formula_weight         955.98
_chemical_absolute_configuration ad
_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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'

_cell_length_a                   19.411(4)
_cell_length_b                   10.281(2)
_cell_length_c                   9.972(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.88(3)
_cell_angle_gamma                90.00
_cell_volume                     1982.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3285
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      2.1061
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5593
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5561
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 98.8000
_diffrn_measured_fraction_theta_max 27.4739
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.7485
	          2theta: -20.2210
scan:
	Number of images: 240
	           Slice: -110.0000 - 10.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.7485
	          2theta: -20.2210
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             2377
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0279
_diffrn_orient_matrix_UB_12      0.0321
_diffrn_orient_matrix_UB_13      -0.0294
_diffrn_orient_matrix_UB_21      0.0029
_diffrn_orient_matrix_UB_22      -0.0669
_diffrn_orient_matrix_UB_23      -0.0705
_diffrn_orient_matrix_UB_31      -0.0798
_diffrn_orient_matrix_UB_32      0.0428
_diffrn_orient_matrix_UB_33      -0.0439
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           90.0000
_diffrn_source_power             4.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2880
_reflns_number_total             3204
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         2.027
_refine_diff_density_min         -1.898
_refine_diff_density_rms         0.431
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(11)
_refine_ls_extinction_coef       0.0047(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0818
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1770P)²+8.6680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2663
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Others
 Fixed Sof: C23(0.5) H23(0.5)
4.a Riding coordinates:
 C23(H23)
4.b Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C16(H16)
4.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
4.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C12(H12), C14(H14), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22)
4.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Rh1 Rh 0.74235(4) 0.72435(11) 0.29837(8) 0.0319(4) Uani 1 d . . 1 . U .
O1 O 0.8422(4) 0.7095(11) 0.2493(8) 0.0343(18) Uani 1 d . . 1 . U .
N1 N 0.7061(5) 0.6246(10) 0.1271(10) 0.031(2) Uani 1 d . . 1 . U .
C1 C 0.7650(7) 0.8930(14) 0.4273(14) 0.039(3) Uani 1 d . . 1 . U .
H1 H 0.8027 0.9575 0.4170 0.047 Uiso 1 calc . . 1 R . .
C2 C 0.7723(7) 0.7732(14) 0.5024(14) 0.040(3) Uani 1 d . . 1 . U .
H2 H 0.8172 0.7447 0.5497 0.048 Uiso 1 calc . . 1 R . .
C3 C 0.7005(6) 0.7467(14) 0.5605(13) 0.039(2) Uani 1 d . . 1 . U .
H3 H 0.6999 0.6859 0.6387 0.047 Uiso 1 calc . . 1 R . .
C4 C 0.6736(8) 0.8829(14) 0.5781(14) 0.040(3) Uani 1 d . . 1 . U .
H4A H 0.7013 0.9324 0.6489 0.047 Uiso 1 calc . . 1 R . .
H4B H 0.6241 0.8850 0.5946 0.047 Uiso 1 calc . . 1 R . .
C5 C 0.6868(7) 0.9265(14) 0.4349(15) 0.041(2) Uani 1 d . . 1 . U .
H5 H 0.6731 1.0179 0.4107 0.049 Uiso 1 calc . . 1 R . .
C6 C 0.6494(7) 0.8196(14) 0.3494(14) 0.037(2) Uani 1 d . . 1 . U .
H6 H 0.6082 0.8353 0.2842 0.044 Uiso 1 calc . . 1 R . .
C7 C 0.6599(6) 0.7057(14) 0.4268(13) 0.037(3) Uani 1 d . . 1 . U .
H7 H 0.6267 0.6311 0.4205 0.044 Uiso 1 calc . . 1 R . .
C8 C 0.8610(6) 0.6592(13) 0.1347(12) 0.032(2) Uani 1 d . . 1 . U .
C9 C 0.9339(6) 0.6654(13) 0.1203(12) 0.030(2) Uani 1 d . . 1 . U .
H9 H 0.9635 0.6992 0.1927 0.036 Uiso 1 calc . . 1 R . .
C10 C 0.9633(6) 0.6236(13) 0.0040(12) 0.031(2) Uani 1 d . . 1 . U .
C11 C 0.9160(7) 0.5779(13) -0.1081(13) 0.033(2) Uani 1 d . . 1 . U .
H11 H 0.9328 0.5544 -0.1914 0.040 Uiso 1 calc . . 1 R . .
C12 C 0.8458(7) 0.5696(14) -0.0905(15) 0.038(2) Uani 1 d . . 1 . U .
H12 H 0.8151 0.5360 -0.1613 0.046 Uiso 1 calc . . 1 R . .
C13 C 0.8186(6) 0.6105(13) 0.0320(12) 0.033(2) Uani 1 d . . 1 . U .
C14 C 0.7449(7) 0.5954(14) 0.0280(14) 0.035(2) Uani 1 d . . 1 . U .
H14 H 0.7220 0.5616 -0.0524 0.042 Uiso 1 calc . . 1 R . .
C15 C 0.6275(8) 0.4391(16) 0.1338(17) 0.051(4) Uani 1 d . . 1 . U .
H15A H 0.6548 0.4201 0.2187 0.077 Uiso 1 calc . . 1 GR . .
H15B H 0.6454 0.3885 0.0611 0.077 Uiso 1 calc . . 1 GR . .
H15C H 0.5790 0.4156 0.1417 0.077 Uiso 1 calc . . 1 GR . .
C16 C 0.6322(6) 0.5820(13) 0.1028(13) 0.032(2) Uani 1 d . . 1 . U .
H16 H 0.6058 0.6288 0.1699 0.038 Uiso 1 calc . . 1 R . .
C17 C 0.5994(7) 0.6182(14) -0.0345(14) 0.038(2) Uani 1 d . . 1 . U .
C18 C 0.5829(7) 0.7456(16) -0.0585(14) 0.043(3) Uani 1 d . . 1 . U .
H18 H 0.5911 0.8082 0.0111 0.052 Uiso 1 calc . . 1 R . .
C19 C 0.5532(8) 0.7851(18) -0.1877(14) 0.045(3) Uani 1 d . . 1 . U .
H19 H 0.5437 0.8747 -0.2041 0.054 Uiso 1 calc . . 1 R . .
C20 C 0.5387(7) 0.7007(16) -0.2844(15) 0.049(3) Uani 1 d . . 1 . U .
H20 H 0.5165 0.7287 -0.3680 0.059 Uiso 1 calc . . 1 R . .
C21 C 0.5552(9) 0.5732(18) -0.2653(17) 0.053(3) Uani 1 d . . 1 . U .
H21 H 0.5469 0.5121 -0.3362 0.063 Uiso 1 calc . . 1 R . .
C22 C 0.5849(8) 0.5336(17) -0.1376(16) 0.051(3) Uani 1 d . . 1 . U .
H22 H 0.5952 0.4441 -0.1233 0.061 Uiso 1 calc . . 1 R . .
Cl1 Cl 0.5503(2) 0.2938(5) 0.4031(5) 0.0624(12) Uani 1 d . . 1 . U .
C23 C 0.5288(18) 0.216(5) 0.526(3) 0.068(4) Uani 0.50 d . . 1 . U .
H23 H 0.5667 0.2215 0.5944 0.082 Uiso 0.50 d . . 1 R . .
Cl0A Cl 0.5000 0.0487(8) 0.5000 0.090(2) Uani 1 d . . 2 S TU P


_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 O1 2.044(8) . ?
Rh1 N1 2.063(10) . ?
Rh1 C1 2.180(14) . ?
Rh1 C2 2.128(13) . ?
Rh1 C6 2.151(13) . ?
Rh1 C7 2.142(12) . ?
O1 C8 1.334(15) . ?
N1 C14 1.326(16) . ?
N1 C16 1.500(16) . ?
C1 H1 1.0000 . ?
C1 C2 1.44(2) . ?
C1 C5 1.56(2) . ?
C2 H2 1.0000 . ?
C2 C3 1.578(19) . ?
C3 H3 1.0000 . ?
C3 C4 1.510(19) . ?
C3 C7 1.548(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.54(2) . ?
C5 H5 1.0000 . ?
C5 C6 1.54(2) . ?
C6 H6 1.0000 . ?
C6 C7 1.408(19) . ?
C7 H7 1.0000 . ?
C8 C9 1.435(17) . ?
C8 C13 1.354(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(18) . ?
C10 C10 1.43(2) 2_755 ?
C10 C11 1.463(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.434(19) . ?
C13 C14 1.436(17) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.51(2) . ?
C16 H16 1.0000 . ?
C16 C17 1.507(19) . ?
C17 C18 1.37(2) . ?
C17 C22 1.36(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.425(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.31(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.36(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.41(2) . ?
C22 H22 0.9500 . ?
Cl1 C23 1.55(4) . ?
Cl1 C23 1.92(4) 2_656 ?
C23 Cl1 1.92(4) 2_656 ?
C23 C23 1.19(6) 2_656 ?
C23 H23 0.9602 . ?
C23 Cl0A 1.82(5) . ?
Cl0A C23 1.82(5) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Rh1 N1 91.6(4) . . ?
O1 Rh1 C1 93.0(5) . . ?
O1 Rh1 C2 93.4(4) . . ?
O1 Rh1 C6 157.1(5) . . ?
O1 Rh1 C7 155.3(4) . . ?
N1 Rh1 C1 157.0(5) . . ?
N1 Rh1 C2 162.7(5) . . ?
N1 Rh1 C6 100.9(5) . . ?
N1 Rh1 C7 103.4(5) . . ?
C2 Rh1 C1 39.1(6) . . ?
C2 Rh1 C6 80.4(5) . . ?
C2 Rh1 C7 66.8(5) . . ?
C6 Rh1 C1 68.2(5) . . ?
C7 Rh1 C1 80.9(5) . . ?
C7 Rh1 C6 38.3(5) . . ?
C8 O1 Rh1 124.7(7) . . ?
C14 N1 Rh1 123.7(9) . . ?
C14 N1 C16 114.1(10) . . ?
C16 N1 Rh1 122.2(7) . . ?
Rh1 C1 H1 125.4 . . ?
C2 C1 Rh1 68.5(8) . . ?
C2 C1 H1 125.4 . . ?
C2 C1 C5 102.5(12) . . ?
C5 C1 Rh1 93.3(8) . . ?
C5 C1 H1 125.4 . . ?
Rh1 C2 H2 122.6 . . ?
C1 C2 Rh1 72.4(8) . . ?
C1 C2 H2 122.6 . . ?
C1 C2 C3 106.7(12) . . ?
C3 C2 Rh1 97.6(8) . . ?
C3 C2 H2 122.6 . . ?
C2 C3 H3 117.5 . . ?
C4 C3 C2 101.9(11) . . ?
C4 C3 H3 117.5 . . ?
C4 C3 C7 101.4(11) . . ?
C7 C3 C2 97.6(10) . . ?
C7 C3 H3 117.5 . . ?
C3 C4 H4A 112.9 . . ?
C3 C4 H4B 112.9 . . ?
C3 C4 C5 94.3(11) . . ?
H4A C4 H4B 110.3 . . ?
C5 C4 H4A 112.9 . . ?
C5 C4 H4B 112.9 . . ?
C1 C5 H5 115.8 . . ?
C4 C5 C1 102.7(11) . . ?
C4 C5 H5 115.8 . . ?
C6 C5 C1 103.3(11) . . ?
C6 C5 C4 101.5(11) . . ?
C6 C5 H5 115.8 . . ?
Rh1 C6 H6 124.1 . . ?
C5 C6 Rh1 95.2(8) . . ?
C5 C6 H6 124.1 . . ?
C7 C6 Rh1 70.5(7) . . ?
C7 C6 C5 104.6(11) . . ?
C7 C6 H6 124.1 . . ?
Rh1 C7 H7 122.8 . . ?
C3 C7 Rh1 98.0(8) . . ?
C3 C7 H7 122.8 . . ?
C6 C7 Rh1 71.2(7) . . ?
C6 C7 C3 106.5(12) . . ?
C6 C7 H7 122.8 . . ?
O1 C8 C9 114.4(10) . . ?
O1 C8 C13 126.7(11) . . ?
C13 C8 C9 118.8(11) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 C8 122.9(11) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C10 121.5(13) . 2_755 ?
C9 C10 C11 117.2(11) . . ?
C10 C10 C11 121.3(13) 2_755 . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.7(12) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.7(13) . . ?
C13 C12 H12 119.1 . . ?
C8 C13 C12 120.5(12) . . ?
C8 C13 C14 126.9(11) . . ?
C12 C13 C14 112.5(12) . . ?
N1 C14 C13 125.6(12) . . ?
N1 C14 H14 117.2 . . ?
C13 C14 H14 117.2 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
N1 C16 C15 109.1(11) . . ?
N1 C16 H16 106.7 . . ?
N1 C16 C17 113.5(10) . . ?
C15 C16 H16 106.7 . . ?
C15 C16 C17 113.5(12) . . ?
C17 C16 H16 106.7 . . ?
C18 C17 C16 118.1(13) . . ?
C22 C17 C16 125.1(14) . . ?
C22 C17 C18 116.8(14) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(15) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(17) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(15) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.5(16) . . ?
C22 C21 H21 120.7 . . ?
C17 C22 C21 122.7(17) . . ?
C17 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C23 Cl1 C23 38(2) . 2_656 ?
Cl1 C23 Cl1 111(3) . 2_656 ?
Cl1 C23 H23 107.0 . . ?
Cl1 C23 H23 107.8 2_656 . ?
Cl1 C23 Cl0A 118(2) . . ?
C23 C23 Cl1 88(3) 2_656 . ?
C23 C23 Cl1 54(3) 2_656 2_656 ?
C23 C23 H23 160.5 2_656 . ?
C23 C23 Cl0A 70.9(11) 2_656 . ?
Cl0A C23 Cl1 101.5(19) . 2_656 ?
Cl0A C23 H23 111.0 . . ?
C23 Cl0A C23 38(2) 2_656 . ?

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
Rh1 O1 C8 C9 177.0(8) . . . . ?
Rh1 O1 C8 C13 0.3(19) . . . . ?
Rh1 N1 C14 C13 10(2) . . . . ?
Rh1 N1 C16 C15 -101.8(11) . . . . ?
Rh1 N1 C16 C17 130.6(10) . . . . ?
Rh1 C1 C2 C3 -92.9(9) . . . . ?
Rh1 C1 C5 C4 105.6(10) . . . . ?
Rh1 C1 C5 C6 0.4(10) . . . . ?
Rh1 C2 C3 C4 -104.0(10) . . . . ?
Rh1 C2 C3 C7 -0.5(10) . . . . ?
Rh1 C6 C7 C3 93.0(8) . . . . ?
O1 Rh1 N1 C14 -9.7(11) . . . . ?
O1 Rh1 N1 C16 172.0(9) . . . . ?
O1 Rh1 C1 C2 -91.6(8) . . . . ?
O1 Rh1 C1 C5 166.2(8) . . . . ?
O1 Rh1 C2 C1 90.7(8) . . . . ?
O1 Rh1 C2 C3 -164.2(8) . . . . ?
O1 Rh1 C6 C5 -36.6(15) . . . . ?
O1 Rh1 C6 C7 -140.2(11) . . . . ?
O1 Rh1 C7 C3 38.8(17) . . . . ?
O1 Rh1 C7 C6 143.6(11) . . . . ?
O1 C8 C9 C10 -176.7(12) . . . . ?
O1 C8 C13 C12 174.6(13) . . . . ?
O1 C8 C13 C14 -4(2) . . . . ?
N1 Rh1 O1 C8 5.1(11) . . . . ?
N1 Rh1 C1 C2 167.1(10) . . . . ?
N1 Rh1 C1 C5 64.9(16) . . . . ?
N1 Rh1 C2 C1 -162.9(13) . . . . ?
N1 Rh1 C2 C3 -57.7(19) . . . . ?
N1 Rh1 C6 C5 -158.5(8) . . . . ?
N1 Rh1 C6 C7 97.9(8) . . . . ?
N1 Rh1 C7 C3 164.5(8) . . . . ?
N1 Rh1 C7 C6 -90.7(9) . . . . ?
N1 C16 C17 C18 -73.2(15) . . . . ?
N1 C16 C17 C22 106.6(15) . . . . ?
C1 Rh1 O1 C8 -152.3(11) . . . . ?
C1 Rh1 N1 C14 91.9(16) . . . . ?
C1 Rh1 N1 C16 -86.4(15) . . . . ?
C1 Rh1 C2 C3 105.1(12) . . . . ?
C1 Rh1 C6 C5 0.3(8) . . . . ?
C1 Rh1 C6 C7 -103.3(9) . . . . ?
C1 Rh1 C7 C3 -38.6(9) . . . . ?
C1 Rh1 C7 C6 66.2(8) . . . . ?
C1 C2 C3 C4 -30.1(13) . . . . ?
C1 C2 C3 C7 73.3(12) . . . . ?
C1 C5 C6 Rh1 -0.4(11) . . . . ?
C1 C5 C6 C7 70.8(12) . . . . ?
C2 Rh1 O1 C8 168.5(11) . . . . ?
C2 Rh1 N1 C14 -116.5(17) . . . . ?
C2 Rh1 N1 C16 65.2(19) . . . . ?
C2 Rh1 C1 C5 -102.2(12) . . . . ?
C2 Rh1 C6 C5 39.1(8) . . . . ?
C2 Rh1 C6 C7 -64.6(8) . . . . ?
C2 Rh1 C7 C3 -0.4(8) . . . . ?
C2 Rh1 C7 C6 104.4(9) . . . . ?
C2 C1 C5 C4 36.9(13) . . . . ?
C2 C1 C5 C6 -68.3(13) . . . . ?
C2 C3 C4 C5 49.9(12) . . . . ?
C2 C3 C7 Rh1 0.5(10) . . . . ?
C2 C3 C7 C6 -72.2(12) . . . . ?
C3 C4 C5 C1 -54.0(12) . . . . ?
C3 C4 C5 C6 52.7(12) . . . . ?
C4 C3 C7 Rh1 104.4(9) . . . . ?
C4 C3 C7 C6 31.7(13) . . . . ?
C4 C5 C6 Rh1 -106.5(9) . . . . ?
C4 C5 C6 C7 -35.4(13) . . . . ?
C5 C1 C2 Rh1 88.6(9) . . . . ?
C5 C1 C2 C3 -4.3(13) . . . . ?
C5 C6 C7 Rh1 -90.4(9) . . . . ?
C5 C6 C7 C3 2.6(13) . . . . ?
C6 Rh1 O1 C8 -118.4(14) . . . . ?
C6 Rh1 N1 C14 151.0(11) . . . . ?
C6 Rh1 N1 C16 -27.3(10) . . . . ?
C6 Rh1 C1 C2 101.9(9) . . . . ?
C6 Rh1 C1 C5 -0.3(8) . . . . ?
C6 Rh1 C2 C1 -67.2(8) . . . . ?
C6 Rh1 C2 C3 37.9(8) . . . . ?
C6 Rh1 C7 C3 -104.8(12) . . . . ?
C7 Rh1 O1 C8 132.9(12) . . . . ?
C7 Rh1 N1 C14 -169.8(11) . . . . ?
C7 Rh1 N1 C16 11.8(10) . . . . ?
C7 Rh1 C1 C2 64.2(8) . . . . ?
C7 Rh1 C1 C5 -37.9(8) . . . . ?
C7 Rh1 C2 C1 -104.7(9) . . . . ?
C7 Rh1 C2 C3 0.4(8) . . . . ?
C7 Rh1 C6 C5 103.7(11) . . . . ?
C7 C3 C4 C5 -50.5(12) . . . . ?
C8 C9 C10 C10 -176.1(9) . . . 2_755 ?
C8 C9 C10 C11 2.9(19) . . . . ?
C8 C13 C14 N1 -2(2) . . . . ?
C9 C8 C13 C12 -2(2) . . . . ?
C9 C8 C13 C14 179.4(13) . . . . ?
C9 C10 C11 C12 -4.5(19) . . . . ?
C10 C10 C11 C12 174.5(10) 2_755 . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C11 C12 C13 C8 0(2) . . . . ?
C11 C12 C13 C14 179.1(13) . . . . ?
C12 C13 C14 N1 179.6(13) . . . . ?
C13 C8 C9 C10 0.3(19) . . . . ?
C14 N1 C16 C15 79.8(14) . . . . ?
C14 N1 C16 C17 -47.9(15) . . . . ?
C15 C16 C17 C18 161.4(13) . . . . ?
C15 C16 C17 C22 -19(2) . . . . ?
C16 N1 C14 C13 -172.0(12) . . . . ?
C16 C17 C18 C19 178.6(12) . . . . ?
C16 C17 C22 C21 -178.8(13) . . . . ?
C17 C18 C19 C20 3(2) . . . . ?
C18 C17 C22 C21 1(2) . . . . ?
C18 C19 C20 C21 -4(2) . . . . ?
C19 C20 C21 C22 3(2) . . . . ?
C20 C21 C22 C17 -2(3) . . . . ?
C22 C17 C18 C19 -1(2) . . . . ?
Cl1 C23 Cl0A C23 -76(3) . . . 2_656 ?
Cl1 C23 Cl0A C23 45(3) 2_656 . . 2_656 ?
C23 Cl1 C23 Cl1 -50(2) 2_656 . . 2_656 ?
C23 Cl1 C23 Cl0A 67(2) 2_656 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
