# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Mark_03Sept13_renamed
_database_code_depnum_ccdc_archive 'CCDC 1523037'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-10-05 downloaded from the CCDC.
;
_audit_creation_date             2014-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_formula_moiety         'C42 H51 Au Cl I N6 O Rh'
_chemical_formula_sum            'C42 H51 Au Cl I N6 O Rh'
_chemical_formula_weight         1118.14
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Au -1.84508 8.87037 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.0657997131
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Rh -1.11611 0.93962 19.29570 14.35010 4.73425 1.28918 0.75154 8.21758 25.87490
98.60620 5.32800006866
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   33.393(4)
_cell_length_b                   15.0582(13)
_cell_length_c                   21.186(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.356(8)
_cell_angle_gamma                90
_cell_volume                     10587.4(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9896
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.28
_exptl_absorpt_coefficient_mu    3.745
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1068 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8459.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.4029
_exptl_crystal_F_000             4351.9093
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            83515
_diffrn_reflns_theta_full        26.3716
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.23
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              41
_reflns_limit_h_min              -41
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                7751
_reflns_number_total             10817
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_refine_diff_density_max         3.0536
_refine_diff_density_min         -3.0387
_refine_diff_density_rms         0.1940
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             16.5937
_refine_ls_goodness_of_fit_ref   1.0424
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    102
_refine_ls_number_parameters     528
_refine_ls_number_reflns         10817
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.0411
_refine_ls_shift/su_max          3.3092
_refine_ls_shift/su_mean         0.0408
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²+60.6860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1462
_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. Shared sites
{N5, N00B}
{C2, C002}
3. Restrained distances
 C6-C0AA \\sim C1-C17 \\sim C13-C11
 with sigma of 0.02
 C6-C1 \\sim C1-C13
 with sigma of 0.02
 C17-C00X \\sim C00X-C13
 with sigma of 0.02
 C1-C13 \\sim C1-C6 \\sim C17-C0AA \\sim C17-C11 \\sim C0AA-C11
 with sigma of 0.04
 C00X-C00I \\sim C00X-C1 \\sim C00X-C17 \\sim C00X-C0AA \\sim C00X-C13 \\sim
C00X-C6 \\sim C00X-C11
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C13 \\sim C6 \\sim C1: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C17 \\sim C11 \\sim C0AA: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C00X \\sim C13: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.02
Uanis(N5) = Uanis(N00B)
Uanis(C2) = Uanis(C002)
5. Others
 Fixed Sof: N00B(0.5) N01I(0.5) C14(0.5) H14(0.5) C4(0.5) H4(0.5) C1(0.6)
 H1a(0.6) H1b(0.6) H1c(0.6) C17(0.4) H17a(0.4) H17b(0.4) H17c(0.4) C0AA(0.4)
 H0Aa(0.4) H0Ab(0.4) H0Ac(0.4) C13(0.6) H13a(0.6) H13b(0.6) H13c(0.6) C6(0.6)
 H6a(0.6) H6b(0.6) H6c(0.6) C11(0.4) H11a(0.4) H11b(0.4) H11c(0.4) N4(0.5)
 C5(0.5) H5(0.5) C7(0.5) H7(0.5) N5(0.5) C2(0.5) H2(0.5) C002(0.5) H002(0.5)
6.a Ternary CH refined with riding coordinates:
 C00G(H00G), C00J(H00J), C00Y(H00Y), C010(H010)
6.b Secondary CH2 refined with riding coordinates:
 C011(H01a,H01b), C012(H01c,H01d), C018(H01k,H01l), C01A(H01m,H01n)
6.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00H(H00H), C00M(H00M), C00P(H00P), C00U(H00U),
 C00V(H00V), C014(H014), C015(H015), C14(H14), C4(H4), C5(H5), C7(H7), C2(H2),
 C002(H002)
6.d Idealised Me refined as rotating group:
 C00R(H00a,H00b,H00c), C00S(H00f,H00i,H00k), C016(H01e,H01f,H01g), C017(H01h,
 H01i,H01j), C01D(H01o,H01p,H01q), C01G(H01r,H01s,H01t), C1(H1a,H1b,H1c),
 C17(H17a,H17b,H17c), C0AA(H0Aa,H0Ab,H0Ac), C13(H13a,H13b,H13c), C6(H6a,H6b,
 H6c), C11(H11a,H11b,H11c)
;
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_refinement_flags_posn
_atom_site_disorder_group
Au01 Au 0.401983(9) 0.851343(19) 0.444165(17) 0.05154(12) Uani 1.000000 . 2
Rh02 Rh 0.378125(13) 0.47986(3) 0.40970(2) 0.02921(13) Uani 1.000000 . 2
I1 I 0.36517(2) 0.96135(6) 0.36772(5) 0.1123(3) Uani 1.000000 . 2
Cl04 Cl 0.44841(5) 0.49067(12) 0.43656(10) 0.0491(5) Uani 1.000000 . 2
O005 O 0.35781(11) 0.6142(2) 0.5807(2) 0.0285(9) Uani 1.000000 . 2
N006 N 0.37932(17) 0.3643(3) 0.4650(3) 0.0360(13) Uani 1.000000 . 2
N007 N 0.38686(15) 0.3633(3) 0.5288(3) 0.0322(12) Uani 1.000000 . 2
N008 N 0.41452(14) 0.7347(3) 0.5597(3) 0.0349(13) Uani 1.000000 . 2
C009 C 0.33053(16) 0.5491(3) 0.5945(3) 0.0227(12) Uani 1.000000 . 2
C00A C 0.34364(17) 0.4620(4) 0.5867(3) 0.0256(12) Uani 1.000000 . 2
N00B N 0.41685(17) 0.4483(5) 0.6155(3) 0.0504(16) Uani 0.500000 . 2
C00C C 0.29319(16) 0.5681(3) 0.6130(3) 0.0215(12) Uani 1.000000 . .
C00D C 0.26866(16) 0.4965(4) 0.6246(3) 0.0248(12) Uani 1.000000 . .
H00D H 0.24251(16) 0.5082(4) 0.6364(3) 0.0298(15) Uiso 1.000000 R .
C00E C 0.31832(17) 0.3932(4) 0.5991(3) 0.0275(13) Uani 1.000000 . .
H00E H 0.32680(17) 0.3338(4) 0.5934(3) 0.0330(15) Uiso 1.000000 R .
N00F N 0.46459(16) 0.7230(4) 0.5048(3) 0.0482(16) Uani 1.000000 . .
C00G C 0.31637(17) 0.4998(4) 0.4145(3) 0.0333(14) Uani 1.000000 . .
H00G H 0.30513(17) 0.4675(4) 0.4499(3) 0.0399(17) Uiso 1.000000 R .
C00H C 0.30532(18) 0.8195(4) 0.6144(3) 0.0296(13) Uani 1.000000 . .
H00H H 0.28020(18) 0.8392(4) 0.6264(3) 0.0355(16) Uiso 1.000000 R .
C00I C 0.28082(16) 0.4081(3) 0.6199(3) 0.0234(12) Uani 1.000000 . .
C00J C 0.3762(2) 0.6176(4) 0.3880(4) 0.0403(16) Uani 1.000000 . .
H00J H 0.4014(2) 0.6507(4) 0.4032(4) 0.048(2) Uiso 1.000000 R .
C00K C 0.34774(17) 0.7017(3) 0.5895(3) 0.0257(12) Uani 1.000000 . .
C00L C 0.38475(17) 0.4473(4) 0.5637(3) 0.0313(14) Uani 1.000000 . .
C00M C 0.3803(2) 0.2788(4) 0.4472(4) 0.049(2) Uani 1.000000 . .
H00M H 0.3754(2) 0.2584(4) 0.4046(4) 0.059(2) Uiso 1.000000 R .
C00N C 0.33467(18) 0.8831(4) 0.6060(3) 0.0341(15) Uani 1.000000 . .
C00O C 0.27746(17) 0.6633(3) 0.6168(3) 0.0255(13) Uani 1.000000 . .
C00P C 0.37056(18) 0.8532(4) 0.5880(3) 0.0349(15) Uani 1.000000 . .
H00P H 0.39107(18) 0.8947(4) 0.5810(3) 0.0419(18) Uiso 1.000000 R .
C00Q C 0.42922(19) 0.7644(4) 0.5058(4) 0.0415(17) Uani 1.000000 . .
C00R C 0.2625(2) 0.6792(4) 0.6816(3) 0.0382(16) Uani 1.000000 . .
H00a H 0.2424(10) 0.6341(18) 0.6890(10) 0.057(2) Uiso 1.000000 GR .
H00b H 0.2852(3) 0.675(3) 0.7149(4) 0.057(2) Uiso 1.000000 GR .
H00c H 0.2502(12) 0.7383(13) 0.6822(8) 0.057(2) Uiso 1.000000 GR .
C00S C 0.24220(17) 0.6745(4) 0.5653(3) 0.0313(14) Uani 1.000000 . .
H00f H 0.2508(4) 0.659(3) 0.5239(4) 0.047(2) Uiso 1.000000 GR .
H00i H 0.2201(5) 0.635(2) 0.5743(11) 0.047(2) Uiso 1.000000 GR .
H00k H 0.2330(8) 0.7364(7) 0.5645(13) 0.047(2) Uiso 1.000000 GR .
C00T C 0.31091(16) 0.7289(3) 0.6062(3) 0.0255(12) Uani 1.000000 . .
C00U C 0.3925(2) 0.2795(5) 0.5500(4) 0.051(2) Uani 1.000000 . .
H00U H 0.3978(2) 0.2618(5) 0.5931(4) 0.061(2) Uiso 1.000000 R .
C00V C 0.3895(3) 0.2251(5) 0.4990(4) 0.058(2) Uani 1.000000 . .
H00V H 0.3929(3) 0.1625(5) 0.4990(4) 0.069(3) Uiso 1.000000 R .
C00W C 0.37720(17) 0.7633(4) 0.5799(3) 0.0304(13) Uani 1.000000 . .
C00X C 0.25281(17) 0.3314(4) 0.6323(3) 0.0330(14) Uani 1.000000 . .
C00Y C 0.3221(2) 0.4474(5) 0.3618(3) 0.0414(16) Uani 1.000000 . .
H00Y H 0.3145(2) 0.3838(5) 0.3668(3) 0.050(2) Uiso 1.000000 R .
C002 C 0.4560(2) 0.4572(5) 0.6100(4) 0.051(2) Uani 0.500000 . 2
H002 H 0.4677(2) 0.4516(5) 0.5713(4) 0.061(2) Uiso 0.500000 R 2
C010 C 0.3781(2) 0.5708(5) 0.3321(4) 0.0514(19) Uani 1.000000 . .
H010 H 0.4043(2) 0.5757(5) 0.3138(4) 0.062(2) Uiso 1.000000 R .
C011 C 0.3044(2) 0.5959(4) 0.4080(4) 0.0467(18) Uani 1.000000 . .
H01a H 0.2861(2) 0.6033(4) 0.3683(4) 0.056(2) Uiso 1.000000 R .
H01b H 0.2891(2) 0.6120(4) 0.4438(4) 0.056(2) Uiso 1.000000 R .
C012 C 0.3385(2) 0.6586(5) 0.4070(5) 0.065(3) Uani 1.000000 . .
H01c H 0.3445(2) 0.6850(5) 0.4498(5) 0.078(3) Uiso 1.000000 R .
H01d H 0.3302(2) 0.7075(5) 0.3771(5) 0.078(3) Uiso 1.000000 R .
C013 C 0.3266(2) 0.9833(4) 0.6140(4) 0.0403(16) Uani 1.000000 . .
C014 C 0.4721(2) 0.6690(5) 0.5567(4) 0.053(2) Uani 1.000000 . .
H014 H 0.4953(2) 0.6329(5) 0.5665(4) 0.063(3) Uiso 1.000000 R .
C015 C 0.4411(2) 0.6758(5) 0.5913(4) 0.0476(19) Uani 1.000000 . .
H015 H 0.4380(2) 0.6459(5) 0.6300(4) 0.057(2) Uiso 1.000000 R .
C016 C 0.4904(2) 0.7305(6) 0.4533(5) 0.071(3) Uani 1.000000 . .
H01e H 0.4826(13) 0.685(3) 0.4209(15) 0.107(4) Uiso 1.000000 GR .
H01f H 0.4873(15) 0.7897(16) 0.434(2) 0.107(4) Uiso 1.000000 GR .
H01g H 0.5186(3) 0.721(4) 0.4704(7) 0.107(4) Uiso 1.000000 GR .
C017 C 0.3046(3) 0.9983(5) 0.6701(5) 0.074(3) Uani 1.000000 . .
H01h H 0.2776(7) 0.973(4) 0.6622(13) 0.111(4) Uiso 1.000000 GR .
H01i H 0.3193(11) 0.970(4) 0.7074(8) 0.111(4) Uiso 1.000000 GR .
H01j H 0.3025(18) 1.0622(5) 0.678(2) 0.111(4) Uiso 1.000000 GR .
C018 C 0.3182(3) 0.4772(6) 0.2954(4) 0.064(2) Uani 1.000000 . .
H01k H 0.3269(3) 0.4284(6) 0.2687(4) 0.076(3) Uiso 1.000000 R .
H01l H 0.2894(3) 0.4892(6) 0.2815(4) 0.076(3) Uiso 1.000000 R .
C01A C 0.3420(3) 0.5582(8) 0.2840(4) 0.082(3) Uani 1.000000 . .
H01m H 0.3243(3) 0.6108(8) 0.2846(4) 0.098(4) Uiso 1.000000 R .
H01n H 0.3511(3) 0.5543(8) 0.2412(4) 0.098(4) Uiso 1.000000 R .
C01D C 0.3015(4) 1.0157(5) 0.5565(5) 0.102(4) Uani 1.000000 . .
H01o H 0.3170(10) 1.012(6) 0.5199(10) 0.152(7) Uiso 1.000000 GR .
H01p H 0.2773(13) 0.979(4) 0.549(2) 0.152(7) Uiso 1.000000 GR .
H01q H 0.294(2) 1.0775(19) 0.5630(17) 0.152(7) Uiso 1.000000 GR .
C01G C 0.3652(3) 1.0355(5) 0.6217(7) 0.107(5) Uani 1.000000 . .
H01r H 0.3820(13) 1.016(4) 0.660(2) 0.160(7) Uiso 1.000000 GR .
H01s H 0.3798(14) 1.026(5) 0.585(2) 0.160(7) Uiso 1.000000 GR .
H01t H 0.3591(3) 1.0987(8) 0.626(5) 0.160(7) Uiso 1.000000 GR .
N01I N 0.4081(4) 0.3946(11) 0.6710(6) 0.055(4) Uani 0.500000 . 1
C14 C 0.4443(6) 0.3879(17) 0.7030(9) 0.083(7) Uani 0.500000 . 1
H14 H 0.4491(6) 0.3639(17) 0.7446(9) 0.100(8) Uiso 0.500000 R 1
C4 C 0.4743(6) 0.4201(15) 0.6686(9) 0.063(6) Uani 0.500000 . 1
H4 H 0.5025(6) 0.4179(15) 0.6818(9) 0.076(7) Uiso 0.500000 R 1
C1 C 0.2321(3) 0.3530(7) 0.6929(5) 0.034(3) Uani 0.600000 . 2
H1a H 0.2525(4) 0.356(5) 0.7298(8) 0.051(4) Uiso 0.600000 GR 2
H1b H 0.2182(18) 0.410(2) 0.6874(14) 0.051(4) Uiso 0.600000 GR 2
H1c H 0.2125(15) 0.306(2) 0.6996(19) 0.051(4) Uiso 0.600000 GR 2
C17 C 0.2782(6) 0.2635(13) 0.6756(10) 0.056(6) Uiso 0.400000 . 1
H17a H 0.303(2) 0.250(7) 0.657(4) 0.084(10) Uiso 0.400000 GR 1
H17b H 0.285(4) 0.289(4) 0.718(2) 0.084(10) Uiso 0.400000 GR 1
H17c H 0.2627(18) 0.209(4) 0.679(6) 0.084(10) Uiso 0.400000 GR 1
C0AA C 0.2186(5) 0.3540(14) 0.6690(8) 0.039(5) Uiso 0.400000 . 1
H0Aa H 0.2291(5) 0.378(8) 0.711(2) 0.059(8) Uiso 0.400000 GR 1
H0Ab H 0.201(2) 0.399(6) 0.646(3) 0.059(8) Uiso 0.400000 GR 1
H0Ac H 0.203(2) 0.300(2) 0.675(5) 0.059(8) Uiso 0.400000 GR 1
C13 C 0.2749(4) 0.2445(6) 0.6436(8) 0.052(3) Uani 0.600000 . 2
H13a H 0.288(2) 0.229(3) 0.6060(18) 0.078(5) Uiso 0.600000 GR 2
H13b H 0.2953(19) 0.2504(19) 0.680(3) 0.078(5) Uiso 0.600000 GR 2
H13c H 0.2557(6) 0.1978(14) 0.652(4) 0.078(5) Uiso 0.600000 GR 2
C6 C 0.2189(4) 0.3280(9) 0.5762(6) 0.057(4) Uani 0.600000 . 2
H6a H 0.2011(17) 0.379(4) 0.578(3) 0.085(6) Uiso 0.600000 GR 2
H6b H 0.2308(4) 0.329(6) 0.5360(6) 0.085(6) Uiso 0.600000 GR 2
H6c H 0.2033(19) 0.273(3) 0.579(3) 0.085(6) Uiso 0.600000 GR 2
C11 C 0.2395(7) 0.2858(14) 0.5690(8) 0.062(6) Uiso 0.400000 . 1
H11a H 0.226(4) 0.329(3) 0.539(3) 0.094(9) Uiso 0.400000 GR 1
H11b H 0.2631(9) 0.262(9) 0.551(4) 0.094(9) Uiso 0.400000 GR 1
H11c H 0.221(4) 0.237(7) 0.5758(14) 0.094(9) Uiso 0.400000 GR 1
N4 N 0.4111(4) 0.4705(11) 0.6756(6) 0.052(3) Uani 0.500000 . 2
C5 C 0.4468(5) 0.4844(11) 0.7060(8) 0.054(4) Uani 0.500000 . 2
H5 H 0.4518(5) 0.4991(11) 0.7498(8) 0.065(5) Uiso 0.500000 R 2
C7 C 0.4763(5) 0.4748(11) 0.6655(9) 0.046(5) Uani 0.500000 . 2
H7 H 0.5047(5) 0.4798(11) 0.6754(9) 0.056(6) Uiso 0.500000 R 2
C2 C 0.4560(2) 0.4572(5) 0.6100(4) 0.051(2) Uani 0.500000 . 1
H2 H 0.4686(2) 0.4818(5) 0.5759(4) 0.061(2) Uiso 0.500000 R 1
N5 N 0.41685(17) 0.4483(5) 0.6155(3) 0.0504(16) Uani 0.500000 . 1


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
Au01 I1 2.5371(7) . ?
Au01 C00Q 1.996(7) . ?
Rh02 Cl04 2.3588(16) . ?
Rh02 N006 2.096(5) . ?
Rh02 C00G 2.098(6) . ?
Rh02 C00J 2.124(6) . ?
Rh02 C00Y 2.087(7) . ?
Rh02 C010 2.141(7) . ?
O005 C009 1.390(6) . ?
O005 C00K 1.378(6) . ?
N006 N007 1.347(8) . ?
N006 C00M 1.342(8) . ?
N007 C00L 1.472(8) . ?
N007 C00U 1.345(8) . ?
N008 C00Q 1.367(9) . ?
N008 C00W 1.428(7) . ?
N008 C015 1.375(8) . ?
C009 C00A 1.399(7) . ?
C009 C00C 1.378(7) . ?
C00A C00E 1.381(8) . ?
C00A C00L 1.523(8) . ?
N00B C00L 1.447(9) . ?
N00B C002 1.333(9) . ?
N00B N4 1.351(15) . ?
C00C C00D 1.393(7) . ?
C00C C00O 1.531(7) . ?
C00D C00I 1.399(7) . ?
C00E C00I 1.390(8) . ?
N00F C00Q 1.338(8) . ?
N00F C014 1.370(10) . ?
N00F C016 1.468(10) . ?
C00G C00Y 1.399(9) . ?
C00G C011 1.504(9) . ?
C00H C00N 1.395(8) . ?
C00H C00T 1.391(7) . ?
C00I C00X 1.527(7) . ?
C00J C010 1.386(11) . ?
C00J C012 1.496(10) . ?
C00K C00T 1.379(8) . ?
C00K C00W 1.384(8) . ?
C00L N5 1.447(9) . ?
C00M C00V 1.369(11) . ?
C00N C00P 1.373(9) . ?
C00N C013 1.545(8) . ?
C00O C00R 1.530(9) . ?
C00O C00S 1.524(8) . ?
C00O C00T 1.527(7) . ?
C00P C00W 1.385(8) . ?
C00U C00V 1.351(11) . ?
C00X C1 1.559(11) . ?
C00X C17 1.561(14) . ?
C00X C0AA 1.492(15) . ?
C00X C13 1.508(10) . ?
C00X C6 1.550(12) . ?
C00X C11 1.527(15) . ?
C00Y C018 1.468(11) . ?
C002 C7 1.32(2) . ?
C010 C01A 1.502(11) . ?
C011 C012 1.481(10) . ?
C013 C017 1.481(11) . ?
C013 C01D 1.484(12) . ?
C013 C01G 1.504(11) . ?
C014 C015 1.338(10) . ?
C018 C01A 1.490(13) . ?
N01I C14 1.32(2) . ?
N01I N5 1.482(15) . ?
C14 C4 1.39(3) . ?
C4 C2 1.44(2) . ?
N4 C5 1.309(19) . ?
C5 C7 1.39(2) . ?
C2 N5 1.333(9) . ?

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
N006 Rh02 Cl04 88.03(16) . . ?
C00J Rh02 C00G 82.2(2) . . ?
C00Y Rh02 C00G 39.1(3) . . ?
C00Y Rh02 C00J 96.8(3) . . ?
C010 Rh02 C00G 91.6(3) . . ?
C010 Rh02 C00J 37.9(3) . . ?
C010 Rh02 C00Y 81.5(3) . . ?
N007 N006 Rh02 124.1(4) . . ?
C00U N007 C00L 130.6(6) . . ?
C00W N008 C00Q 123.8(5) . . ?
C015 N008 C00Q 110.3(5) . . ?
C015 N008 C00W 125.9(6) . . ?
C00A C009 O005 114.5(5) . . ?
C00L C00A C00E 123.0(5) . . ?
N4 N00B C002 107.6(8) . . ?
C00O C00C C00D 120.2(5) . . ?
C00I C00D C00C 122.9(5) . . ?
C014 N00F C00Q 110.4(6) . . ?
C016 N00F C00Q 124.7(7) . . ?
C016 N00F C014 124.9(6) . . ?
C011 C00G C00Y 121.9(6) . . ?
C00T C00H C00N 123.4(5) . . ?
C00E C00I C00D 117.0(5) . . ?
C00X C00I C00D 121.3(5) . . ?
C00X C00I C00E 121.5(5) . . ?
C012 C00J C010 124.0(7) . . ?
C00W C00K C00T 120.5(5) . . ?
C00A C00L N007 112.4(5) . . ?
N00B C00L N007 108.6(5) . . ?
N00B C00L C00A 112.0(5) . . ?
C00P C00N C00H 117.3(5) . . ?
C013 C00N C00H 121.5(5) . . ?
C013 C00N C00P 121.2(6) . . ?
C00R C00O C00C 110.0(5) . . ?
C00S C00O C00C 108.0(5) . . ?
C00S C00O C00R 108.7(5) . . ?
C00T C00O C00C 109.7(4) . . ?
C00T C00O C00R 110.3(5) . . ?
C00T C00O C00S 110.0(5) . . ?
C00W C00P C00N 120.7(6) . . ?
N008 C00Q Au01 125.5(4) . . ?
C00K C00T C00H 117.4(5) . . ?
C00O C00T C00H 120.4(5) . . ?
C00O C00T C00K 122.2(5) . . ?
C00U C00V C00M 105.8(6) . . ?
C00P C00W C00K 120.7(5) . . ?
C0AA C00X C17 104.0(11) . . ?
C13 C00X C1 107.7(8) . . ?
C6 C00X C1 106.6(8) . . ?
C6 C00X C13 113.4(9) . . ?
C11 C00X C17 107.9(11) . . ?
C11 C00X C0AA 113.3(11) . . ?
C018 C00Y C00G 126.0(7) . . ?
C7 C002 N00B 110.7(10) . . ?
C01A C010 C00J 122.4(8) . . ?
C012 C011 C00G 114.7(6) . . ?
C011 C012 C00J 114.3(6) . . ?
C017 C013 C00N 110.1(6) . . ?
C01D C013 C00N 108.7(6) . . ?
C01D C013 C017 108.9(8) . . ?
C01G C013 C00N 111.4(6) . . ?
C01G C013 C017 109.2(8) . . ?
C01G C013 C01D 108.5(8) . . ?
C015 C014 N00F 108.1(6) . . ?
C01A C018 C00Y 114.4(7) . . ?
C018 C01A C010 113.4(8) . . ?
N5 N01I C14 101.4(15) . . ?
C4 C14 N01I 112.1(17) . . ?
C2 C4 C14 109.0(15) . . ?
C5 N4 N00B 106.6(12) . . ?
C7 C5 N4 110.5(16) . . ?
C5 C7 C002 104.1(14) . . ?
N5 C2 C4 102.3(11) . . ?
C2 N5 N01I 114.0(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.339 1460.2 216.8 ?
2 0.500 0.000 -0.623 1460.2 216.8 ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C00X C00I 1 5
C00X C1 1 5
C00X C17 1 5
C00X C0AA 1 5
C00X C13 1 3
C00X C13 1 5
C00X C6 1 5
C00X C11 1 5
C1 C17 1 1
C1 C13 1 2
C1 C13 1 4
C1 C6 1 4
C17 C00X 1 3
C17 C0AA 1 4
C17 C11 1 4
C0AA C11 1 4
C13 C11 1 1
C6 C1 1 2
C6 C0AA 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.0276 0.0607 0.0827
2 0.0200 2.4840 0.0077 0.0077
3 0.0200 1.5343 0.0265 0.0265
4 0.0400 2.4784 0.0392 0.0728
5 0.0200 1.5319 0.0243 0.0401

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C00X C13 0.0200

####################################################################### 
# 
# 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_Mark2_renamed
_database_code_depnum_ccdc_archive 'CCDC 1523038'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-10-05 downloaded from the CCDC.
;
_audit_creation_date             2014-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_formula_moiety         'C50 H64 Cl Ir N6 O Rh, C24 H20 B'
_chemical_formula_sum            'C74 H84 B Cl Ir N6 O Rh'
_chemical_formula_weight         1414.93
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ir -1.30390 7.98110 27.30490 16.72960 15.61150 5.83377 1.59279 8.86553 0.41792
45.00110 11.4722003937
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Rh -1.11611 0.93962 19.29570 14.35010 4.73425 1.28918 0.75154 8.21758 25.87490
98.60620 5.32800006866
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   19.462(4)
_cell_length_b                   23.367(5)
_cell_length_c                   16.797(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.72(3)
_cell_angle_gamma                90
_cell_volume                     7388(3)
_cell_formula_units_Z            4
_exptl_absorpt_coefficient_mu    2.102
_exptl_crystal_density_diffrn    1.2720
_exptl_crystal_F_000             2879.7948
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            155483
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_diffrn_measured_fraction_theta_full 0.9763
_diffrn_measured_fraction_theta_max 0.9763
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                11171
_reflns_number_total             12701
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_refine_diff_density_max         1.6566
_refine_diff_density_min         -1.7778
_refine_diff_density_rms         0.1188
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             13.3385
_refine_ls_goodness_of_fit_ref   0.8077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    142
_refine_ls_number_parameters     774
_refine_ls_number_reflns         12701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      0.8077
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1042P)²+17.1794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1155
_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:
 C20(H20), C21(H21), C24(H24), C25(H25), C30(H30), C31(H31), C34(H34),
 C35(H35), C2'(H2')
2.b Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b), C23(H23a,H23b), C26(H26a,H26b), C27(H27a,H27b), C32(H32a,
 H32b), C33(H33a,H33b), C36(H36a,H36b), C37(H37a,H37b)
2.c Aromatic/amide H refined with riding coordinates:
 C3'(H3'), C4'(H4'), C5'(H5'), C3*(H3*), C4*(H4*), C5*(H5*), C1(H1), C3(H3),
 C6(H6), C8(H8), C1B(H1B), C1C(H1C), C41(H41), C42(H42), C43(H43), C44(H44),
 C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54),
  C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63)
2.d Idealised Me refined as rotating group:
 C1D(H1Da,H1Db,H1Dc), C14A(H14a,H14b,H14c), C14B(H14d,H14e,H14f), C16A(H16a,
 H16b,H16c), C16B(H16d,H16e,H16f), C16C(H16g,H16h,H16i), C18A(H18a,H18b,H18c),
 C18B(H18d,H18e,H18f), C18C(H18g,H18h,H18i)
;
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_refinement_flags_posn
Rh1 Rh 0.182040(16) 0.198508(12) 0.492123(19) 0.02163(9) Uani 1.000000 .
Cl1 Cl 0.13398(6) 0.28495(4) 0.42399(6) 0.0295(2) Uani 1.000000 .
C20 C 0.2420(3) 0.13036(18) 0.5594(3) 0.0322(10) Uani 1.000000 .
H20 H 0.2401(3) 0.12895(18) 0.6171(3) 0.0386(12) Uiso 1.000000 R
C21 C 0.1806(3) 0.10913(18) 0.5046(3) 0.0325(10) Uani 1.000000 .
H21 H 0.1447(3) 0.09567(18) 0.5320(3) 0.0390(12) Uiso 1.000000 R
C22 C 0.1760(3) 0.08008(19) 0.4233(3) 0.0384(11) Uani 1.000000 .
H22a H 0.1908(3) 0.04053(19) 0.4333(3) 0.0461(13) Uiso 1.000000 R
H22b H 0.1269(3) 0.08018(19) 0.3912(3) 0.0461(13) Uiso 1.000000 R
C23 C 0.2222(3) 0.10918(18) 0.3735(3) 0.0338(10) Uani 1.000000 .
H23a H 0.2705(3) 0.09491(18) 0.3917(3) 0.0406(12) Uiso 1.000000 R
H23b H 0.2043(3) 0.09968(18) 0.3158(3) 0.0406(12) Uiso 1.000000 R
C24 C 0.2224(2) 0.17374(18) 0.3839(3) 0.0293(9) Uani 1.000000 .
H24 H 0.2009(2) 0.19488(18) 0.3333(3) 0.0351(11) Uiso 1.000000 R
C25 C 0.2735(2) 0.20362(18) 0.4399(3) 0.0321(10) Uani 1.000000 .
H25 H 0.2824(2) 0.24208(18) 0.4214(3) 0.0385(12) Uiso 1.000000 R
C26 C 0.3355(3) 0.1786(2) 0.5026(3) 0.0414(11) Uani 1.000000 .
H26a H 0.3717(3) 0.1675(2) 0.4752(3) 0.0497(13) Uiso 1.000000 R
H26b H 0.3556(3) 0.2079(2) 0.5426(3) 0.0497(13) Uiso 1.000000 R
C27 C 0.3164(3) 0.1264(2) 0.5483(3) 0.0404(11) Uani 1.000000 .
H27a H 0.3499(3) 0.1234(2) 0.6018(3) 0.0485(13) Uiso 1.000000 R
H27b H 0.3206(3) 0.0920(2) 0.5175(3) 0.0485(13) Uiso 1.000000 R
Ir1 Ir 0.107962(8) 0.531165(6) 0.614962(10) 0.02619(8) Uani 1.000000 .
C30 C 0.1577(3) 0.5512(2) 0.7387(3) 0.0330(10) Uani 1.000000 .
H30 H 0.1688(3) 0.5177(2) 0.7748(3) 0.0396(12) Uiso 1.000000 R
C31 C 0.0857(2) 0.56831(18) 0.7210(3) 0.0323(10) Uani 1.000000 .
H31 H 0.0563(2) 0.54416(18) 0.7469(3) 0.0387(12) Uiso 1.000000 R
C32 C 0.0612(3) 0.63044(19) 0.7099(3) 0.0361(10) Uani 1.000000 .
H32a H 0.0187(3) 0.63477(19) 0.7294(3) 0.0433(12) Uiso 1.000000 R
H32b H 0.0978(3) 0.65469(19) 0.7435(3) 0.0433(12) Uiso 1.000000 R
C33 C 0.0455(3) 0.65063(18) 0.6204(3) 0.0361(10) Uani 1.000000 .
H33a H -0.0050(3) 0.64718(18) 0.5951(3) 0.0433(12) Uiso 1.000000 R
H33b H 0.0583(3) 0.69067(18) 0.6191(3) 0.0433(12) Uiso 1.000000 R
C34 C 0.0862(2) 0.61599(17) 0.5715(3) 0.0296(9) Uani 1.000000 .
H34 H 0.0667(2) 0.61858(17) 0.5118(3) 0.0356(11) Uiso 1.000000 R
C35 C 0.1598(2) 0.60772(17) 0.5951(3) 0.0313(10) Uani 1.000000 .
H35 H 0.1820(2) 0.60578(17) 0.5490(3) 0.0376(11) Uiso 1.000000 R
C36 C 0.2072(3) 0.6336(2) 0.6735(3) 0.0400(11) Uani 1.000000 .
H36a H 0.2524(3) 0.6446(2) 0.6637(3) 0.0480(13) Uiso 1.000000 R
H36b H 0.1849(3) 0.6677(2) 0.6883(3) 0.0480(13) Uiso 1.000000 R
C37 C 0.2198(3) 0.5909(2) 0.7442(3) 0.0405(11) Uani 1.000000 .
H37a H 0.2291(3) 0.6116(2) 0.7958(3) 0.0486(13) Uiso 1.000000 R
H37b H 0.2617(3) 0.5683(2) 0.7442(3) 0.0486(13) Uiso 1.000000 R
N1 N 0.11587(17) 0.44436(13) 0.4806(2) 0.0227(7) Uani 1.000000 .
N2 N 0.10232(18) 0.49996(13) 0.4967(2) 0.0243(7) Uani 1.000000 .
C3' C 0.0892(2) 0.52621(17) 0.4237(3) 0.0289(9) Uani 1.000000 .
H3' H 0.0770(2) 0.56461(17) 0.4152(3) 0.0347(11) Uiso 1.000000 R
C4' C 0.0964(2) 0.48828(19) 0.3616(3) 0.0317(9) Uani 1.000000 .
H4' H 0.0907(2) 0.49641(19) 0.3061(3) 0.0381(11) Uiso 1.000000 R
C5' C 0.1135(2) 0.43670(17) 0.4002(3) 0.0274(9) Uani 1.000000 .
H5' H 0.1220(2) 0.40266(17) 0.3757(3) 0.0328(11) Uiso 1.000000 R
N3 N 0.10095(17) 0.40147(15) 0.6037(2) 0.0237(7) Uani 1.000000 .
N4 N 0.09263(18) 0.44803(14) 0.6496(2) 0.0243(7) Uani 1.000000 .
C3* C 0.0584(2) 0.42820(19) 0.7042(3) 0.0295(9) Uani 1.000000 .
H3* H 0.0459(2) 0.45030(19) 0.7443(3) 0.0353(11) Uiso 1.000000 R
C4* C 0.0445(2) 0.37010(19) 0.6923(3) 0.0333(10) Uani 1.000000 .
H4* H 0.0210(2) 0.34666(19) 0.7214(3) 0.0399(12) Uiso 1.000000 R
C5* C 0.0725(2) 0.35461(18) 0.6290(3) 0.0293(9) Uani 1.000000 .
H5* H 0.0721(2) 0.31800(18) 0.6072(3) 0.0352(11) Uiso 1.000000 R
C2' C 0.1455(2) 0.40326(16) 0.5450(3) 0.0238(8) Uani 1.000000 .
H2' H 0.1420(2) 0.36554(16) 0.5188(3) 0.0285(10) Uiso 1.000000 R
O1 O 0.22576(14) 0.32161(11) 0.64348(17) 0.0226(6) Uani 1.000000 .
C1 C 0.3613(2) 0.23746(18) 0.7899(3) 0.0267(9) Uani 1.000000 .
H1 H 0.4090(2) 0.23964(18) 0.8182(3) 0.0321(10) Uiso 1.000000 R
C2 C 0.3226(2) 0.18994(17) 0.8033(3) 0.0279(9) Uani 1.000000 .
C3 C 0.2520(2) 0.18783(17) 0.7589(2) 0.0238(8) Uani 1.000000 .
H3 H 0.2241(2) 0.15693(17) 0.7662(2) 0.0286(10) Uiso 1.000000 R
C4 C 0.2220(2) 0.23056(16) 0.7040(2) 0.0225(8) Uani 1.000000 .
C5 C 0.2235(2) 0.41351(16) 0.5852(2) 0.0214(8) Uani 1.000000 .
C6 C 0.2588(2) 0.46226(16) 0.5681(3) 0.0238(8) Uani 1.000000 .
H6 H 0.2331(2) 0.49039(16) 0.5340(3) 0.0286(10) Uiso 1.000000 R
C7 C 0.3314(2) 0.46982(16) 0.6005(3) 0.0271(9) Uani 1.000000 .
C8 C 0.3677(2) 0.42731(18) 0.6521(3) 0.0273(9) Uani 1.000000 .
H8 H 0.4159(2) 0.43252(18) 0.6761(3) 0.0327(10) Uiso 1.000000 R
C9 C 0.3797(2) 0.33141(17) 0.7247(3) 0.0257(8) Uani 1.000000 .
C10 C 0.3327(2) 0.28190(17) 0.7367(3) 0.0249(8) Uani 1.000000 .
C11 C 0.2613(2) 0.27841(16) 0.6942(2) 0.0219(8) Uani 1.000000 .
C12 C 0.2632(2) 0.37050(16) 0.6346(2) 0.0220(8) Uani 1.000000 .
C13 C 0.3355(2) 0.37707(17) 0.6697(2) 0.0239(8) Uani 1.000000 .
C15 C 0.3564(2) 0.14183(18) 0.8623(3) 0.0305(9) Uani 1.000000 .
C17 C 0.3716(2) 0.52232(18) 0.5805(3) 0.0328(10) Uani 1.000000 .
N5 N 0.14881(17) 0.22369(13) 0.6591(2) 0.0203(7) Uani 1.000000 .
N6 N 0.05480(18) 0.20265(13) 0.5666(2) 0.0238(7) Uani 1.000000 .
C1A C 0.1254(2) 0.20965(15) 0.5779(2) 0.0234(8) Uani 1.000000 .
C1B C 0.0930(2) 0.22328(16) 0.6973(2) 0.0227(8) Uani 1.000000 .
H1B H 0.0959(2) 0.23067(16) 0.7525(2) 0.0273(10) Uiso 1.000000 R
C1C C 0.0341(2) 0.20996(16) 0.6381(3) 0.0249(8) Uani 1.000000 .
H1C H -0.0118(2) 0.20642(16) 0.6446(3) 0.0299(10) Uiso 1.000000 R
C1D C 0.0060(2) 0.1865(2) 0.4887(3) 0.0342(10) Uani 1.000000 .
H1Da H 0.0049(14) 0.1456(2) 0.4835(10) 0.0513(15) Uiso 1.000000 GR
H1Db H -0.0407(4) 0.2004(12) 0.4872(9) 0.0513(15) Uiso 1.000000 GR
H1Dc H 0.0218(10) 0.2030(12) 0.4440(3) 0.0513(15) Uiso 1.000000 GR
C14A C 0.4150(3) 0.3584(2) 0.8094(3) 0.0390(11) Uani 1.000000 .
H14a H 0.4432(15) 0.3300(5) 0.8444(8) 0.0585(17) Uiso 1.000000 GR
H14b H 0.4448(15) 0.3896(10) 0.8021(4) 0.0585(17) Uiso 1.000000 GR
H14c H 0.3788(3) 0.3722(14) 0.8342(10) 0.0585(17) Uiso 1.000000 GR
C14B C 0.4367(2) 0.3092(2) 0.6839(3) 0.0369(11) Uani 1.000000 .
H14d H 0.4658(12) 0.3405(3) 0.675(2) 0.0553(16) Uiso 1.000000 GR
H14e H 0.4659(12) 0.2814(11) 0.7192(10) 0.0553(16) Uiso 1.000000 GR
H14f H 0.4142(2) 0.2917(13) 0.6321(10) 0.0553(16) Uiso 1.000000 GR
C16A C 0.3021(4) 0.1068(5) 0.8882(7) 0.141(5) Uani 1.000000 .
H16a H 0.282(4) 0.079(3) 0.846(3) 0.212(8) Uiso 1.000000 GR
H16b H 0.3240(13) 0.087(4) 0.938(4) 0.212(8) Uiso 1.000000 GR
H16c H 0.265(3) 0.1312(6) 0.897(6) 0.212(8) Uiso 1.000000 GR
C16B C 0.3951(6) 0.1040(4) 0.8186(5) 0.115(4) Uani 1.000000 .
H16d H 0.410(4) 0.0702(17) 0.851(3) 0.172(6) Uiso 1.000000 GR
H16e H 0.3645(14) 0.093(3) 0.766(2) 0.172(6) Uiso 1.000000 GR
H16f H 0.436(2) 0.1237(14) 0.810(5) 0.172(6) Uiso 1.000000 GR
C16C C 0.4016(6) 0.1652(3) 0.9409(5) 0.129(5) Uani 1.000000 .
H16g H 0.411(4) 0.1356(12) 0.9819(18) 0.193(7) Uiso 1.000000 GR
H16h H 0.446(2) 0.179(4) 0.9320(15) 0.193(7) Uiso 1.000000 GR
H16i H 0.377(2) 0.196(3) 0.959(3) 0.193(7) Uiso 1.000000 GR
C18A C 0.3250(3) 0.5591(2) 0.5133(4) 0.0508(14) Uani 1.000000 .
H18a H 0.2849(12) 0.5728(15) 0.5313(11) 0.076(2) Uiso 1.000000 GR
H18b H 0.3520(7) 0.5911(10) 0.5019(19) 0.076(2) Uiso 1.000000 GR
H18c H 0.3086(19) 0.5367(6) 0.4642(9) 0.076(2) Uiso 1.000000 GR
C18B C 0.4362(2) 0.50397(19) 0.5520(3) 0.0335(10) Uani 1.000000 .
H18d H 0.4596(11) 0.5372(2) 0.538(2) 0.0503(15) Uiso 1.000000 GR
H18e H 0.4683(9) 0.4834(13) 0.5954(8) 0.0503(15) Uiso 1.000000 GR
H18f H 0.4215(3) 0.4797(12) 0.5046(13) 0.0503(15) Uiso 1.000000 GR
C18C C 0.3960(3) 0.5587(2) 0.6590(3) 0.0436(12) Uani 1.000000 .
H18g H 0.4239(18) 0.5356(5) 0.7026(8) 0.0654(18) Uiso 1.000000 GR
H18h H 0.4242(18) 0.5902(10) 0.6486(8) 0.0654(18) Uiso 1.000000 GR
H18i H 0.3552(3) 0.5731(14) 0.6748(14) 0.0654(18) Uiso 1.000000 GR
B1 B 0.1891(3) 0.5864(2) 0.1735(3) 0.0346(11) Uani 1.000000 .
C40 C 0.2735(3) 0.56700(19) 0.2003(3) 0.0384(11) Uani 1.000000 .
C41 C 0.3256(3) 0.5894(2) 0.2654(4) 0.0481(13) Uani 1.000000 .
H41 H 0.3118(3) 0.6160(2) 0.2996(4) 0.0578(16) Uiso 1.000000 R
C42 C 0.3964(3) 0.5746(3) 0.2822(4) 0.0600(16) Uani 1.000000 .
H42 H 0.4288(3) 0.5906(3) 0.3271(4) 0.0720(19) Uiso 1.000000 R
C43 C 0.4194(3) 0.5356(2) 0.2317(5) 0.0588(17) Uani 1.000000 .
H43 H 0.4670(3) 0.5253(2) 0.2422(5) 0.071(2) Uiso 1.000000 R
C44 C 0.3699(3) 0.5126(2) 0.1658(4) 0.0532(14) Uani 1.000000 .
H44 H 0.3843(3) 0.4872(2) 0.1306(4) 0.0639(17) Uiso 1.000000 R
C45 C 0.2984(3) 0.5272(2) 0.1514(4) 0.0438(12) Uani 1.000000 .
H45 H 0.2658(3) 0.5100(2) 0.1077(4) 0.0525(15) Uiso 1.000000 R
C46 C 0.1349(3) 0.53158(18) 0.1637(3) 0.0331(10) Uani 1.000000 .
C47 C 0.0613(3) 0.54111(19) 0.1337(3) 0.0370(11) Uani 1.000000 .
H47 H 0.0453(3) 0.57839(19) 0.1216(3) 0.0444(13) Uiso 1.000000 R
C48 C 0.0115(3) 0.4970(2) 0.1216(3) 0.0355(10) Uani 1.000000 .
H48 H -0.0366(3) 0.5048(2) 0.1005(3) 0.0426(12) Uiso 1.000000 R
C49 C 0.0344(3) 0.4416(2) 0.1411(3) 0.0355(10) Uani 1.000000 .
H49 H 0.0018(3) 0.4117(2) 0.1334(3) 0.0425(12) Uiso 1.000000 R
C50 C 0.1056(3) 0.43107(19) 0.1721(3) 0.0372(11) Uani 1.000000 .
H50 H 0.1211(3) 0.39390(19) 0.1861(3) 0.0446(13) Uiso 1.000000 R
C51 C 0.1544(3) 0.47516(18) 0.1827(3) 0.0333(10) Uani 1.000000 .
H51 H 0.2023(3) 0.46665(18) 0.2035(3) 0.0400(12) Uiso 1.000000 R
C52 C 0.1804(3) 0.61759(19) 0.0839(3) 0.0344(10) Uani 1.000000 .
C53 C 0.2079(3) 0.6726(2) 0.0775(3) 0.0424(11) Uani 1.000000 .
H53 H 0.2273(3) 0.6927(2) 0.1257(3) 0.0509(14) Uiso 1.000000 R
C54 C 0.2075(3) 0.6979(2) 0.0049(3) 0.0491(13) Uani 1.000000 .
H54 H 0.2265(3) 0.7344(2) 0.0042(3) 0.0589(16) Uiso 1.000000 R
C55 C 0.1786(3) 0.6691(2) -0.0691(3) 0.0476(13) Uani 1.000000 .
H55 H 0.1779(3) 0.6861(2) -0.1193(3) 0.0571(15) Uiso 1.000000 R
C56 C 0.1513(3) 0.6151(2) -0.0662(3) 0.0432(12) Uani 1.000000 .
H56 H 0.1321(3) 0.5952(2) -0.1148(3) 0.0518(14) Uiso 1.000000 R
C57 C 0.1521(3) 0.5903(2) 0.0084(3) 0.0391(11) Uani 1.000000 .
H57 H 0.1331(3) 0.5539(2) 0.0087(3) 0.0469(13) Uiso 1.000000 R
C58 C 0.1669(3) 0.62937(18) 0.2398(3) 0.0354(10) Uani 1.000000 .
C59 C 0.1860(3) 0.6176(2) 0.3239(3) 0.0412(11) Uani 1.000000 .
H59 H 0.2131(3) 0.5852(2) 0.3422(3) 0.0495(14) Uiso 1.000000 R
C60 C 0.1667(3) 0.6520(2) 0.3813(3) 0.0455(12) Uani 1.000000 .
H60 H 0.1831(3) 0.6435(2) 0.4370(3) 0.0546(15) Uiso 1.000000 R
C61 C 0.1231(3) 0.6989(2) 0.3568(3) 0.0435(12) Uani 1.000000 .
H61 H 0.1087(3) 0.7214(2) 0.3953(3) 0.0522(14) Uiso 1.000000 R
C62 C 0.1013(3) 0.7117(2) 0.2738(3) 0.0426(12) Uani 1.000000 .
H62 H 0.0717(3) 0.7429(2) 0.2560(3) 0.0512(14) Uiso 1.000000 R
C63 C 0.1233(3) 0.67801(19) 0.2173(3) 0.0369(10) Uani 1.000000 .
H63 H 0.1088(3) 0.68787(19) 0.1619(3) 0.0443(13) Uiso 1.000000 R


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 Cl1 2.3917(11) . ?
Rh1 C20 2.122(4) . ?
Rh1 C21 2.100(4) . ?
Rh1 C24 2.233(4) . ?
Rh1 C25 2.180(4) . ?
Rh1 C1A 2.041(4) . ?
C20 C21 1.401(7) . ?
C20 C27 1.510(7) . ?
C21 C22 1.506(6) . ?
C22 C23 1.535(6) . ?
C23 C24 1.518(6) . ?
C24 C25 1.373(6) . ?
C25 C26 1.503(7) . ?
C26 C27 1.536(7) . ?
Ir1 C30 2.110(4) . ?
Ir1 C31 2.123(4) . ?
Ir1 C34 2.118(4) . ?
Ir1 C35 2.121(4) . ?
Ir1 N2 2.092(3) . ?
Ir1 N4 2.071(3) . ?
C30 C31 1.413(6) . ?
C30 C37 1.507(7) . ?
C31 C32 1.525(6) . ?
C32 C33 1.532(7) . ?
C33 C34 1.512(6) . ?
C34 C35 1.398(6) . ?
C35 C36 1.527(6) . ?
C36 C37 1.521(7) . ?
N1 N2 1.366(5) . ?
N1 C5' 1.351(6) . ?
N1 C2' 1.453(5) . ?
N2 C3' 1.337(6) . ?
C3' C4' 1.403(6) . ?
C4' C5' 1.369(6) . ?
N3 N4 1.367(5) . ?
N3 C5* 1.344(5) . ?
N3 C2' 1.469(5) . ?
N4 C3* 1.345(5) . ?
C3* C4* 1.389(6) . ?
C4* C5* 1.360(6) . ?
C2' C5 1.515(5) . ?
O1 C11 1.387(5) . ?
O1 C12 1.384(5) . ?
C1 C2 1.391(6) . ?
C1 C10 1.391(6) . ?
C2 C3 1.389(6) . ?
C2 C15 1.532(6) . ?
C3 C4 1.384(6) . ?
C4 C11 1.387(6) . ?
C4 N5 1.441(5) . ?
C5 C6 1.398(5) . ?
C5 C12 1.404(5) . ?
C6 C7 1.389(6) . ?
C7 C8 1.388(6) . ?
C7 C17 1.538(6) . ?
C8 C13 1.398(6) . ?
C9 C10 1.520(5) . ?
C9 C13 1.526(5) . ?
C9 C14A 1.548(6) . ?
C9 C14B 1.535(6) . ?
C10 C11 1.395(6) . ?
C12 C13 1.388(6) . ?
C15 C16A 1.486(8) . ?
C15 C16B 1.473(8) . ?
C15 C16C 1.491(8) . ?
C17 C18A 1.523(7) . ?
C17 C18B 1.516(6) . ?
C17 C18C 1.539(7) . ?
N5 C1A 1.363(5) . ?
N5 C1B 1.395(5) . ?
N6 C1A 1.349(5) . ?
N6 C1C 1.372(5) . ?
N6 C1D 1.457(5) . ?
C1B C1C 1.349(6) . ?
B1 C40 1.653(7) . ?
B1 C46 1.641(7) . ?
B1 C52 1.641(7) . ?
B1 C58 1.636(7) . ?
C40 C41 1.391(7) . ?
C40 C45 1.406(7) . ?
C41 C42 1.380(8) . ?
C42 C43 1.394(9) . ?
C43 C44 1.379(9) . ?
C44 C45 1.393(8) . ?
C46 C47 1.410(7) . ?
C46 C51 1.387(6) . ?
C47 C48 1.394(7) . ?
C48 C49 1.381(7) . ?
C49 C50 1.374(7) . ?
C50 C51 1.382(7) . ?
C52 C53 1.408(7) . ?
C52 C57 1.400(7) . ?
C53 C54 1.353(7) . ?
C54 C55 1.399(8) . ?
C55 C56 1.375(7) . ?
C56 C57 1.377(7) . ?
C58 C59 1.394(7) . ?
C58 C63 1.411(7) . ?
C59 C60 1.377(7) . ?
C60 C61 1.384(7) . ?
C61 C62 1.383(8) . ?
C62 C63 1.383(7) . ?

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
C20 Rh1 Cl1 169.65(13) . . ?
C21 Rh1 Cl1 150.94(13) . . ?
C21 Rh1 C20 38.75(18) . . ?
C24 Rh1 Cl1 90.29(11) . . ?
C24 Rh1 C20 88.82(16) . . ?
C24 Rh1 C21 80.79(16) . . ?
C25 Rh1 Cl1 91.21(12) . . ?
C25 Rh1 C20 82.00(17) . . ?
C25 Rh1 C21 97.35(17) . . ?
C25 Rh1 C24 36.24(17) . . ?
C1A Rh1 Cl1 90.82(11) . . ?
C1A Rh1 C20 92.43(16) . . ?
C1A Rh1 C21 91.89(16) . . ?
C1A Rh1 C24 166.65(16) . . ?
C1A Rh1 C25 156.99(17) . . ?
C21 C20 Rh1 69.8(2) . . ?
C27 C20 Rh1 113.3(3) . . ?
C27 C20 C21 125.6(4) . . ?
C20 C21 Rh1 71.5(2) . . ?
C22 C21 Rh1 110.9(3) . . ?
C22 C21 C20 126.8(4) . . ?
C23 C22 C21 112.7(4) . . ?
C24 C23 C22 111.3(4) . . ?
C23 C24 Rh1 111.1(3) . . ?
C25 C24 Rh1 69.8(2) . . ?
C25 C24 C23 124.3(4) . . ?
C24 C25 Rh1 74.0(3) . . ?
C26 C25 Rh1 106.7(3) . . ?
C26 C25 C24 126.5(4) . . ?
C27 C26 C25 114.0(4) . . ?
C26 C27 C20 111.9(4) . . ?
C31 Ir1 C30 39.01(18) . . ?
C34 Ir1 C30 97.64(17) . . ?
C34 Ir1 C31 80.85(17) . . ?
C35 Ir1 C30 81.37(18) . . ?
C35 Ir1 C31 89.62(17) . . ?
C35 Ir1 C34 38.52(17) . . ?
N2 Ir1 C30 155.87(16) . . ?
N2 Ir1 C31 165.11(15) . . ?
N2 Ir1 C34 92.38(15) . . ?
N2 Ir1 C35 93.29(15) . . ?
N4 Ir1 C30 89.69(16) . . ?
N4 Ir1 C31 94.19(16) . . ?
N4 Ir1 C34 160.80(15) . . ?
N4 Ir1 C35 160.64(16) . . ?
N4 Ir1 N2 87.89(13) . . ?
C31 C30 Ir1 71.0(2) . . ?
C37 C30 Ir1 110.9(3) . . ?
C37 C30 C31 125.2(4) . . ?
C30 C31 Ir1 70.0(2) . . ?
C32 C31 Ir1 114.3(3) . . ?
C32 C31 C30 123.8(4) . . ?
C33 C32 C31 113.0(4) . . ?
C34 C33 C32 111.5(4) . . ?
C33 C34 Ir1 113.6(3) . . ?
C35 C34 Ir1 70.9(2) . . ?
C35 C34 C33 124.0(4) . . ?
C34 C35 Ir1 70.6(2) . . ?
C36 C35 Ir1 113.9(3) . . ?
C36 C35 C34 122.7(4) . . ?
C37 C36 C35 110.8(4) . . ?
C36 C37 C30 112.8(4) . . ?
C5' N1 N2 111.4(3) . . ?
C2' N1 N2 122.7(3) . . ?
C2' N1 C5' 124.3(3) . . ?
N1 N2 Ir1 123.6(2) . . ?
C3' N2 Ir1 131.5(3) . . ?
C3' N2 N1 104.8(3) . . ?
C4' C3' N2 111.1(4) . . ?
C5' C4' C3' 105.2(4) . . ?
C4' C5' N1 107.4(4) . . ?
C5* N3 N4 110.6(3) . . ?
C2' N3 N4 122.0(3) . . ?
C2' N3 C5* 126.6(3) . . ?
N3 N4 Ir1 122.8(2) . . ?
C3* N4 Ir1 130.3(3) . . ?
C3* N4 N3 105.1(3) . . ?
C4* C3* N4 110.5(4) . . ?
C5* C4* C3* 105.7(4) . . ?
C4* C5* N3 108.0(4) . . ?
N3 C2' N1 109.2(3) . . ?
C5 C2' N1 113.0(3) . . ?
C5 C2' N3 113.6(3) . . ?
C12 O1 C11 118.2(3) . . ?
C10 C1 C2 123.8(4) . . ?
C3 C2 C1 116.3(4) . . ?
C15 C2 C1 122.0(4) . . ?
C15 C2 C3 121.7(4) . . ?
C4 C3 C2 121.7(4) . . ?
C11 C4 C3 120.6(4) . . ?
N5 C4 C3 117.5(3) . . ?
N5 C4 C11 121.9(3) . . ?
C6 C5 C2' 121.8(4) . . ?
C12 C5 C2' 119.3(3) . . ?
C12 C5 C6 118.6(4) . . ?
C7 C6 C5 121.8(4) . . ?
C8 C7 C6 117.3(4) . . ?
C17 C7 C6 122.6(4) . . ?
C17 C7 C8 120.0(4) . . ?
C13 C8 C7 123.3(4) . . ?
C13 C9 C10 110.3(3) . . ?
C14A C9 C10 109.2(3) . . ?
C14A C9 C13 108.8(3) . . ?
C14B C9 C10 109.2(3) . . ?
C14B C9 C13 109.1(3) . . ?
C14B C9 C14A 110.3(4) . . ?
C9 C10 C1 119.9(4) . . ?
C11 C10 C1 117.9(4) . . ?
C11 C10 C9 122.2(4) . . ?
C4 C11 O1 117.1(3) . . ?
C10 C11 O1 123.2(3) . . ?
C10 C11 C4 119.6(4) . . ?
C5 C12 O1 115.3(3) . . ?
C13 C12 O1 123.4(3) . . ?
C13 C12 C5 121.2(3) . . ?
C9 C13 C8 120.1(3) . . ?
C12 C13 C8 117.6(4) . . ?
C12 C13 C9 122.3(3) . . ?
C16A C15 C2 112.0(4) . . ?
C16B C15 C2 107.9(4) . . ?
C16B C15 C16A 107.9(8) . . ?
C16C C15 C2 111.3(4) . . ?
C16C C15 C16A 104.2(7) . . ?
C16C C15 C16B 113.5(7) . . ?
C18A C17 C7 111.8(4) . . ?
C18B C17 C7 110.6(4) . . ?
C18B C17 C18A 108.1(4) . . ?
C18C C17 C7 108.5(4) . . ?
C18C C17 C18A 108.6(4) . . ?
C18C C17 C18B 109.1(4) . . ?
C1A N5 C4 125.8(3) . . ?
C1B N5 C4 122.8(3) . . ?
C1B N5 C1A 111.0(3) . . ?
C1C N6 C1A 112.1(3) . . ?
C1D N6 C1A 124.5(4) . . ?
C1D N6 C1C 123.4(4) . . ?
N5 C1A Rh1 129.3(3) . . ?
N6 C1A Rh1 126.8(3) . . ?
N6 C1A N5 103.9(3) . . ?
C1C C1B N5 106.1(3) . . ?
C1B C1C N6 106.9(4) . . ?
C46 B1 C40 112.5(4) . . ?
C52 B1 C40 103.6(4) . . ?
C52 B1 C46 109.9(4) . . ?
C58 B1 C40 113.5(4) . . ?
C58 B1 C46 105.9(4) . . ?
C58 B1 C52 111.6(4) . . ?
C41 C40 B1 125.9(4) . . ?
C45 C40 B1 119.2(4) . . ?
C45 C40 C41 114.7(5) . . ?
C42 C41 C40 123.8(5) . . ?
C43 C42 C41 119.9(5) . . ?
C44 C43 C42 118.5(6) . . ?
C45 C44 C43 120.5(6) . . ?
C44 C45 C40 122.5(5) . . ?
C47 C46 B1 118.8(4) . . ?
C51 C46 B1 126.0(4) . . ?
C51 C46 C47 115.2(4) . . ?
C48 C47 C46 122.8(4) . . ?
C49 C48 C47 119.2(4) . . ?
C50 C49 C48 119.5(4) . . ?
C51 C50 C49 120.6(4) . . ?
C50 C51 C46 122.7(5) . . ?
C53 C52 B1 121.6(4) . . ?
C57 C52 B1 123.6(4) . . ?
C57 C52 C53 114.5(4) . . ?
C54 C53 C52 123.6(5) . . ?
C55 C54 C53 120.0(5) . . ?
C56 C55 C54 118.8(5) . . ?
C57 C56 C55 120.2(5) . . ?
C56 C57 C52 123.0(5) . . ?
C59 C58 B1 121.4(4) . . ?
C63 C58 B1 123.8(4) . . ?
C63 C58 C59 114.6(4) . . ?
C60 C59 C58 123.0(5) . . ?
C61 C60 C59 120.7(5) . . ?
C62 C61 C60 118.6(5) . . ?
C63 C62 C61 120.0(5) . . ?
C62 C63 C58 123.0(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.108 -0.161 1638.9 84.9 ?

####################################################################### 
# 
# 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_mark7_renamed_sqd
_database_code_depnum_ccdc_archive 'CCDC 1523040'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H40 Au Cl N6 O'
_chemical_formula_weight         781.13

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9529(9)
_cell_length_b                   12.3931(11)
_cell_length_c                   30.588(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.433(4)
_cell_angle_gamma                90
_cell_volume                     3756.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.631
_cell_measurement_theta_max      30.594

_exptl_crystal_description       'rectangular rod like'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.119
_exptl_absorpt_coefficient_mu    4.020
_shelx_estimated_absorpt_T_min   0.383
_shelx_estimated_absorpt_T_max   0.646
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19350
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.667
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.944
_reflns_number_total             6407
_reflns_number_gt                5771
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0125P)²+18.1370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6407
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Au1 Au 0.52418(2) -0.13994(2) 0.13544(2) 0.02766(8) Uani 1 1 d . . . . .
Cl1 Cl 0.75149(15) -0.11107(16) 0.13723(5) 0.0454(4) Uani 1 1 d . . . . .
N5 N 0.2263(4) -0.1447(4) 0.10405(14) 0.0240(10) Uani 1 1 d . . . . .
C1A C 0.3262(6) -0.1651(4) 0.13667(17) 0.0212(12) Uani 1 1 d . . . . .
N6 N 0.2658(5) -0.2051(4) 0.16958(15) 0.0319(12) Uani 1 1 d . . . . .
C1C C 0.1290(7) -0.2094(6) 0.1590(2) 0.0395(16) Uani 1 1 d . . . . .
H1C H 0.0657 -0.2339 0.1772 0.047 Uiso 1 1 calc R U . . .
C1B C 0.1027(6) -0.1726(5) 0.1186(2) 0.0348(15) Uani 1 1 d . . . . .
H1B H 0.0183 -0.1666 0.1029 0.042 Uiso 1 1 calc R U . . .
C1D C 0.3343(8) -0.2367(6) 0.2118(2) 0.0441(17) Uani 1 1 d . . . . .
H1DA H 0.4045 -0.2874 0.2073 0.066 Uiso 1 1 calc R U . . .
H1DB H 0.2706 -0.2695 0.2294 0.066 Uiso 1 1 calc R U . . .
H1DC H 0.3728 -0.1741 0.2266 0.066 Uiso 1 1 calc R U . . .
C2' C 0.4195(5) 0.1353(5) 0.17365(17) 0.0268(12) Uani 1 1 d . . . . .
H2' H 0.4536 0.0671 0.1628 0.032 Uiso 1 1 calc R U . . .
C5* C 0.1726(6) 0.1535(6) 0.1835(2) 0.0416(17) Uani 1 1 d . . . . .
H5* H 0.1507 0.2131 0.1658 0.050 Uiso 1 1 calc R U . . .
N3 N 0.2945(5) 0.1104(4) 0.19264(15) 0.0294(11) Uani 1 1 d . . . . .
N3B N 0.2939(7) 0.0243(5) 0.21951(19) 0.0493(16) Uani 1 1 d . . . . .
C3* C 0.1666(8) 0.0147(6) 0.2270(3) 0.054(2) Uani 1 1 d . . . . .
H3* H 0.1347 -0.0383 0.2450 0.065 Uiso 1 1 calc R U . . .
C4* C 0.0855(8) 0.0922(7) 0.2054(2) 0.054(2) Uani 1 1 d . . . . .
H4* H -0.0073 0.1009 0.2056 0.065 Uiso 1 1 calc R U . . .
N1 N 0.5217(5) 0.1749(4) 0.20751(15) 0.0300(12) Uani 1 1 d . . . . .
N2 N 0.4963(5) 0.2568(4) 0.23473(16) 0.0373(13) Uani 1 1 d . . . . .
C3' C 0.6140(8) 0.2733(7) 0.2575(2) 0.056(2) Uani 1 1 d . . . . .
H3' H 0.6285 0.3249 0.2795 0.067 Uiso 1 1 calc R U . . .
C4' C 0.7125(8) 0.2052(10) 0.2449(3) 0.083(3) Uani 1 1 d . . . . .
H4' H 0.8026 0.2025 0.2561 0.099 Uiso 1 1 calc R U . . .
C5' C 0.6494(7) 0.1425(8) 0.2124(2) 0.065(2) Uani 1 1 d . . . . .
H5' H 0.6882 0.0881 0.1969 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2389(5) -0.1007(5) 0.06159(17) 0.0227(12) Uani 1 1 d . . . . .
C3 C 0.2003(5) -0.1628(4) 0.02491(17) 0.0227(12) Uani 1 1 d . . . . .
H3 H 0.1743 -0.2342 0.0283 0.027 Uiso 1 1 calc R U . . .
C2 C 0.2003(5) -0.1190(4) -0.01678(17) 0.0233(13) Uani 1 1 d . . . . .
C1 C 0.2370(5) -0.0122(5) -0.02021(17) 0.0233(12) Uani 1 1 d . . . . .
H1 H 0.2355 0.0180 -0.0481 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3807(6) 0.3316(5) 0.05870(19) 0.0310(14) Uani 1 1 d . . . . .
H8 H 0.3752 0.3728 0.0332 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4229(6) 0.3825(4) 0.0986(2) 0.0310(14) Uani 1 1 d . . . . .
C6 C 0.4321(6) 0.3176(5) 0.13619(19) 0.0296(13) Uani 1 1 d . . . . .
H6 H 0.4618 0.3482 0.1632 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3987(5) 0.2103(5) 0.13448(17) 0.0236(12) Uani 1 1 d . . . . .
C9C C 0.3156(5) 0.1706(4) 0.01034(16) 0.0222(12) Uani 1 1 d . . . . .
C13 C 0.3468(5) 0.2242(5) 0.05525(17) 0.0239(12) Uani 1 1 d . . . . .
C12 C 0.3532(5) 0.1657(4) 0.09392(17) 0.0210(12) Uani 1 1 d . . . . .
C11 C 0.2793(5) 0.0052(4) 0.05727(16) 0.0195(11) Uani 1 1 d . . . . .
C10 C 0.2764(5) 0.0528(5) 0.01601(17) 0.0219(12) Uani 1 1 d . . . . .
O1 O 0.3175(4) 0.0585(3) 0.09587(11) 0.0238(8) Uani 1 1 d . . . . .
C15 C 0.1629(6) -0.1863(5) -0.05843(18) 0.0295(13) Uani 1 1 d . . . . .
C16A C 0.1327(7) -0.3039(5) -0.0477(2) 0.0421(16) Uani 1 1 d . . . . .
H16A H 0.2095 -0.3349 -0.0309 0.063 Uiso 1 1 calc R U . . .
H16B H 0.1138 -0.3437 -0.0745 0.063 Uiso 1 1 calc R U . . .
H16C H 0.0559 -0.3069 -0.0310 0.063 Uiso 1 1 calc R U . . .
C16B C 0.0362(6) -0.1357(7) -0.0833(2) 0.0489(19) Uani 1 1 d . . . . .
H16D H -0.0344 -0.1310 -0.0641 0.073 Uiso 1 1 calc R U . . .
H16E H 0.0067 -0.1798 -0.1082 0.073 Uiso 1 1 calc R U . . .
H16F H 0.0575 -0.0647 -0.0932 0.073 Uiso 1 1 calc R U . . .
C16C C 0.2781(6) -0.1837(6) -0.0884(2) 0.0404(16) Uani 1 1 d . . . . .
H16G H 0.2995 -0.1102 -0.0948 0.061 Uiso 1 1 calc R U . . .
H16H H 0.2507 -0.2210 -0.1153 0.061 Uiso 1 1 calc R U . . .
H16I H 0.3563 -0.2184 -0.0739 0.061 Uiso 1 1 calc R U . . .
C17 C 0.4641(8) 0.5023(5) 0.0998(2) 0.0434(17) Uani 1 1 d . . . . .
C18C C 0.3486(10) 0.5704(6) 0.0763(3) 0.070(3) Uani 1 1 d . . . . .
H18A H 0.3236 0.5411 0.0477 0.105 Uiso 1 1 calc R U . . .
H18B H 0.3784 0.6436 0.0736 0.105 Uiso 1 1 calc R U . . .
H18C H 0.2720 0.5689 0.0932 0.105 Uiso 1 1 calc R U . . .
C18B C 0.5887(10) 0.5159(6) 0.0754(3) 0.073(3) Uani 1 1 d . . . . .
H18D H 0.6596 0.4705 0.0885 0.110 Uiso 1 1 calc R U . . .
H18E H 0.6175 0.5899 0.0772 0.110 Uiso 1 1 calc R U . . .
H18F H 0.5680 0.4961 0.0452 0.110 Uiso 1 1 calc R U . . .
C18A C 0.4925(9) 0.5430(5) 0.1467(2) 0.057(2) Uani 1 1 d . . . . .
H18G H 0.4120 0.5377 0.1615 0.086 Uiso 1 1 calc R U . . .
H18H H 0.5212 0.6169 0.1463 0.086 Uiso 1 1 calc R U . . .
H18I H 0.5624 0.5000 0.1618 0.086 Uiso 1 1 calc R U . . .
C14B C 0.4442(6) 0.1742(5) -0.01384(18) 0.0291(13) Uani 1 1 d . . . . .
H14A H 0.4716 0.2478 -0.0170 0.044 Uiso 1 1 calc R U . . .
H14B H 0.4263 0.1420 -0.0424 0.044 Uiso 1 1 calc R U . . .
H14C H 0.5149 0.1349 0.0027 0.044 Uiso 1 1 calc R U . . .
C14A C 0.2010(6) 0.2298(5) -0.01718(19) 0.0330(14) Uani 1 1 d . . . . .
H14D H 0.1185 0.2216 -0.0036 0.049 Uiso 1 1 calc R U . . .
H14E H 0.1900 0.1996 -0.0462 0.049 Uiso 1 1 calc R U . . .
H14F H 0.2228 0.3050 -0.0189 0.049 Uiso 1 1 calc R U . . .


_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
Au1 C1A 1.999(6) . ?
Au1 Cl1 2.2860(16) . ?
N5 C1A 1.364(7) . ?
N5 C1B 1.390(7) . ?
N5 C4 1.425(7) . ?
C1A N6 1.317(7) . ?
N6 C1C 1.370(8) . ?
N6 C1D 1.456(7) . ?
C1C C1B 1.321(9) . ?
C1C H1C 0.9300 . ?
C1B H1B 0.9300 . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C2' N3 1.455(7) . ?
C2' N1 1.466(7) . ?
C2' C5 1.515(8) . ?
C2' H2' 0.9800 . ?
C5* N3 1.332(8) . ?
C5* C4* 1.373(9) . ?
C5* H5* 0.9300 . ?
N3 N3B 1.347(7) . ?
N3B C3* 1.315(9) . ?
C3* C4* 1.383(11) . ?
C3* H3* 0.9300 . ?
C4* H4* 0.9300 . ?
N1 C5' 1.328(9) . ?
N1 N2 1.352(7) . ?
N2 C3' 1.321(8) . ?
C3' C4' 1.376(12) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.366(11) . ?
C4' H4' 0.9300 . ?
C5' H5' 0.9300 . ?
C4 C11 1.383(8) . ?
C4 C3 1.385(7) . ?
C3 C2 1.386(8) . ?
C3 H3 0.9300 . ?
C2 C1 1.380(8) . ?
C2 C15 1.539(7) . ?
C1 C10 1.396(7) . ?
C1 H1 0.9300 . ?
C8 C13 1.375(8) . ?
C8 C7 1.402(8) . ?
C8 H8 0.9300 . ?
C7 C6 1.399(8) . ?
C7 C17 1.540(8) . ?
C6 C5 1.370(8) . ?
C6 H6 0.9300 . ?
C5 C12 1.394(7) . ?
C9C C10 1.525(8) . ?
C9C C14B 1.538(7) . ?
C9C C13 1.531(7) . ?
C9C C14A 1.539(7) . ?
C13 C12 1.384(7) . ?
C12 O1 1.377(6) . ?
C11 O1 1.375(6) . ?
C11 C10 1.391(7) . ?
C15 C16A 1.530(9) . ?
C15 C16B 1.544(8) . ?
C15 C16C 1.535(8) . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C16C H16G 0.9600 . ?
C16C H16H 0.9600 . ?
C16C H16I 0.9600 . ?
C17 C18B 1.515(11) . ?
C17 C18A 1.523(9) . ?
C17 C18C 1.546(10) . ?
C18C H18A 0.9600 . ?
C18C H18B 0.9600 . ?
C18C H18C 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C18A H18G 0.9600 . ?
C18A H18H 0.9600 . ?
C18A H18I 0.9600 . ?
C14B H14A 0.9600 . ?
C14B H14B 0.9600 . ?
C14B H14C 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A Au1 Cl1 177.56(15) . . ?
C1A N5 C1B 109.0(5) . . ?
C1A N5 C4 128.0(5) . . ?
C1B N5 C4 122.9(4) . . ?
N6 C1A N5 105.9(5) . . ?
N6 C1A Au1 126.5(4) . . ?
N5 C1A Au1 127.5(4) . . ?
C1A N6 C1C 110.4(5) . . ?
C1A N6 C1D 124.8(5) . . ?
C1C N6 C1D 124.7(5) . . ?
C1B C1C N6 108.2(5) . . ?
C1B C1C H1C 125.9 . . ?
N6 C1C H1C 125.9 . . ?
C1C C1B N5 106.4(5) . . ?
C1C C1B H1B 126.8 . . ?
N5 C1B H1B 126.8 . . ?
N6 C1D H1DA 109.5 . . ?
N6 C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
N6 C1D H1DC 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
N3 C2' N1 110.6(4) . . ?
N3 C2' C5 112.8(4) . . ?
N1 C2' C5 112.7(5) . . ?
N3 C2' H2' 106.8 . . ?
N1 C2' H2' 106.8 . . ?
C5 C2' H2' 106.8 . . ?
N3 C5* C4* 106.3(7) . . ?
N3 C5* H5* 126.8 . . ?
C4* C5* H5* 126.8 . . ?
C5* N3 N3B 112.9(5) . . ?
C5* N3 C2' 128.9(5) . . ?
N3B N3 C2' 117.7(5) . . ?
C3* N3B N3 103.8(6) . . ?
N3B C3* C4* 112.5(7) . . ?
N3B C3* H3* 123.8 . . ?
C4* C3* H3* 123.8 . . ?
C5* C4* C3* 104.5(7) . . ?
C5* C4* H4* 127.7 . . ?
C3* C4* H4* 127.7 . . ?
C5' N1 N2 113.0(5) . . ?
C5' N1 C2' 124.9(6) . . ?
N2 N1 C2' 121.9(5) . . ?
C3' N2 N1 103.5(6) . . ?
N2 C3' C4' 112.2(6) . . ?
N2 C3' H3' 123.9 . . ?
C4' C3' H3' 123.9 . . ?
C3' C4' C5' 105.2(7) . . ?
C3' C4' H4' 127.4 . . ?
C5' C4' H4' 127.4 . . ?
N1 C5' C4' 106.2(7) . . ?
N1 C5' H5' 126.9 . . ?
C4' C5' H5' 126.9 . . ?
C11 C4 C3 120.7(5) . . ?
C11 C4 N5 120.1(5) . . ?
C3 C4 N5 118.9(5) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C1 C2 C3 118.0(5) . . ?
C1 C2 C15 120.1(5) . . ?
C3 C2 C15 121.9(5) . . ?
C2 C1 C10 123.4(5) . . ?
C2 C1 H1 118.3 . . ?
C10 C1 H1 118.3 . . ?
C13 C8 C7 123.6(5) . . ?
C13 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C6 C7 C8 116.6(5) . . ?
C6 C7 C17 122.6(5) . . ?
C8 C7 C17 120.7(5) . . ?
C5 C6 C7 122.0(5) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C5 C12 118.4(5) . . ?
C6 C5 C2' 123.4(5) . . ?
C12 C5 C2' 117.9(5) . . ?
C10 C9C C14B 108.4(4) . . ?
C10 C9C C13 110.2(4) . . ?
C14B C9C C13 108.1(4) . . ?
C10 C9C C14A 109.5(4) . . ?
C14B C9C C14A 109.3(4) . . ?
C13 C9C C14A 111.1(5) . . ?
C8 C13 C12 116.8(5) . . ?
C8 C13 C9C 121.1(5) . . ?
C12 C13 C9C 121.9(5) . . ?
O1 C12 C5 114.0(4) . . ?
O1 C12 C13 123.5(5) . . ?
C5 C12 C13 122.5(5) . . ?
C4 C11 O1 115.7(4) . . ?
C4 C11 C10 120.5(5) . . ?
O1 C11 C10 123.7(5) . . ?
C11 C10 C1 117.1(5) . . ?
C11 C10 C9C 121.7(5) . . ?
C1 C10 C9C 121.2(5) . . ?
C12 O1 C11 118.5(4) . . ?
C16A C15 C16B 109.0(5) . . ?
C16A C15 C16C 108.7(5) . . ?
C16B C15 C16C 108.6(5) . . ?
C16A C15 C2 112.1(5) . . ?
C16B C15 C2 108.1(5) . . ?
C16C C15 C2 110.3(5) . . ?
C15 C16A H16A 109.5 . . ?
C15 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15 C16B H16D 109.5 . . ?
C15 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15 C16C H16G 109.5 . . ?
C15 C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
C15 C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C18B C17 C7 108.9(6) . . ?
C18B C17 C18A 109.7(7) . . ?
C7 C17 C18A 111.5(5) . . ?
C18B C17 C18C 108.6(7) . . ?
C7 C17 C18C 109.4(6) . . ?
C18A C17 C18C 108.7(6) . . ?
C17 C18C H18A 109.5 . . ?
C17 C18C H18B 109.5 . . ?
H18A C18C H18B 109.5 . . ?
C17 C18C H18C 109.5 . . ?
H18A C18C H18C 109.5 . . ?
H18B C18C H18C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C18A H18G 109.5 . . ?
C17 C18A H18H 109.5 . . ?
H18G C18A H18H 109.5 . . ?
C17 C18A H18I 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
C9C C14B H14A 109.5 . . ?
C9C C14B H14B 109.5 . . ?
H14A C14B H14B 109.5 . . ?
C9C C14B H14C 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C9C C14A H14D 109.5 . . ?
C9C C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C9C C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 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
C1B N5 C1A N6 0.8(6) . . . . ?
C4 N5 C1A N6 179.8(5) . . . . ?
C1B N5 C1A Au1 -179.2(4) . . . . ?
C4 N5 C1A Au1 -0.2(8) . . . . ?
N5 C1A N6 C1C -0.9(6) . . . . ?
Au1 C1A N6 C1C 179.1(4) . . . . ?
N5 C1A N6 C1D -178.8(5) . . . . ?
Au1 C1A N6 C1D 1.2(8) . . . . ?
C1A N6 C1C C1B 0.7(7) . . . . ?
C1D N6 C1C C1B 178.7(6) . . . . ?
N6 C1C C1B N5 -0.2(7) . . . . ?
C1A N5 C1B C1C -0.3(7) . . . . ?
C4 N5 C1B C1C -179.4(5) . . . . ?
C4* C5* N3 N3B -0.3(7) . . . . ?
C4* C5* N3 C2' 171.4(5) . . . . ?
N1 C2' N3 C5* 118.9(6) . . . . ?
C5 C2' N3 C5* -8.4(8) . . . . ?
N1 C2' N3 N3B -69.8(7) . . . . ?
C5 C2' N3 N3B 162.9(5) . . . . ?
C5* N3 N3B C3* -0.1(7) . . . . ?
C2' N3 N3B C3* -172.8(5) . . . . ?
N3 N3B C3* C4* 0.4(8) . . . . ?
N3 C5* C4* C3* 0.5(8) . . . . ?
N3B C3* C4* C5* -0.6(9) . . . . ?
N3 C2' N1 C5' 134.2(7) . . . . ?
C5 C2' N1 C5' -98.5(8) . . . . ?
N3 C2' N1 N2 -52.0(7) . . . . ?
C5 C2' N1 N2 75.3(6) . . . . ?
C5' N1 N2 C3' -0.9(8) . . . . ?
C2' N1 N2 C3' -175.5(6) . . . . ?
N1 N2 C3' C4' 0.9(9) . . . . ?
N2 C3' C4' C5' -0.6(11) . . . . ?
N2 N1 C5' C4' 0.6(10) . . . . ?
C2' N1 C5' C4' 175.0(7) . . . . ?
C3' C4' C5' N1 -0.1(11) . . . . ?
C1A N5 C4 C11 -67.3(7) . . . . ?
C1B N5 C4 C11 111.7(6) . . . . ?
C1A N5 C4 C3 117.5(6) . . . . ?
C1B N5 C4 C3 -63.5(7) . . . . ?
C11 C4 C3 C2 -0.8(8) . . . . ?
N5 C4 C3 C2 174.4(5) . . . . ?
C4 C3 C2 C1 -1.2(7) . . . . ?
C4 C3 C2 C15 177.9(5) . . . . ?
C3 C2 C1 C10 1.2(8) . . . . ?
C15 C2 C1 C10 -177.9(5) . . . . ?
C13 C8 C7 C6 1.1(9) . . . . ?
C13 C8 C7 C17 177.8(6) . . . . ?
C8 C7 C6 C5 -1.5(9) . . . . ?
C17 C7 C6 C5 -178.2(6) . . . . ?
C7 C6 C5 C12 -0.5(9) . . . . ?
C7 C6 C5 C2' 174.1(5) . . . . ?
N3 C2' C5 C6 104.4(6) . . . . ?
N1 C2' C5 C6 -21.8(8) . . . . ?
N3 C2' C5 C12 -80.9(6) . . . . ?
N1 C2' C5 C12 152.9(5) . . . . ?
C7 C8 C13 C12 1.4(9) . . . . ?
C7 C8 C13 C9C -173.6(5) . . . . ?
C10 C9C C13 C8 -177.9(5) . . . . ?
C14B C9C C13 C8 63.7(7) . . . . ?
C14A C9C C13 C8 -56.3(7) . . . . ?
C10 C9C C13 C12 7.4(7) . . . . ?
C14B C9C C13 C12 -111.0(6) . . . . ?
C14A C9C C13 C12 129.0(5) . . . . ?
C6 C5 C12 O1 -177.8(5) . . . . ?
C2' C5 C12 O1 7.3(7) . . . . ?
C6 C5 C12 C13 3.2(8) . . . . ?
C2' C5 C12 C13 -171.8(5) . . . . ?
C8 C13 C12 O1 177.5(5) . . . . ?
C9C C13 C12 O1 -7.6(8) . . . . ?
C8 C13 C12 C5 -3.5(8) . . . . ?
C9C C13 C12 C5 171.3(5) . . . . ?
C3 C4 C11 O1 -179.0(4) . . . . ?
N5 C4 C11 O1 6.0(7) . . . . ?
C3 C4 C11 C10 2.9(8) . . . . ?
N5 C4 C11 C10 -172.2(5) . . . . ?
C4 C11 C10 C1 -2.8(7) . . . . ?
O1 C11 C10 C1 179.2(4) . . . . ?
C4 C11 C10 C9C 177.8(5) . . . . ?
O1 C11 C10 C9C -0.2(8) . . . . ?
C2 C1 C10 C11 0.8(8) . . . . ?
C2 C1 C10 C9C -179.8(5) . . . . ?
C14B C9C C10 C11 114.5(5) . . . . ?
C13 C9C C10 C11 -3.7(7) . . . . ?
C14A C9C C10 C11 -126.2(5) . . . . ?
C14B C9C C10 C1 -64.8(6) . . . . ?
C13 C9C C10 C1 177.0(5) . . . . ?
C14A C9C C10 C1 54.4(6) . . . . ?
C5 C12 O1 C11 -176.0(4) . . . . ?
C13 C12 O1 C11 3.0(7) . . . . ?
C4 C11 O1 C12 -177.1(4) . . . . ?
C10 C11 O1 C12 1.0(7) . . . . ?
C1 C2 C15 C16A 176.9(5) . . . . ?
C3 C2 C15 C16A -2.2(7) . . . . ?
C1 C2 C15 C16B -63.0(7) . . . . ?
C3 C2 C15 C16B 117.9(6) . . . . ?
C1 C2 C15 C16C 55.6(7) . . . . ?
C3 C2 C15 C16C -123.5(6) . . . . ?
C6 C7 C17 C18B 112.1(7) . . . . ?
C8 C7 C17 C18B -64.5(8) . . . . ?
C6 C7 C17 C18A -9.2(9) . . . . ?
C8 C7 C17 C18A 174.3(6) . . . . ?
C6 C7 C17 C18C -129.3(7) . . . . ?
C8 C7 C17 C18C 54.1(8) . . . . ?

_refine_diff_density_max         1.429
_refine_diff_density_min         -3.241
_refine_diff_density_rms         0.110

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT601_mark7_renamed_sqd   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 373 Ang3
RESPONSE: The packing of molecules indicates solvent accessible voids, but
it was not possible to assign the difference Fourier peaks to
any solvent, probably because of their disorder and partial occuppancies. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Mark9_renamed
_database_code_depnum_ccdc_archive 'CCDC 1523039'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H82 B Cl2 N9 O Rh'
_chemical_formula_weight         1322.12

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5268(19)
_cell_length_b                   36.756(5)
_cell_length_c                   14.0701(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.382(4)
_cell_angle_gamma                90
_cell_volume                     6638.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3438
_cell_measurement_theta_min      2.255
_cell_measurement_theta_max      19.268

_exptl_crystal_description       Plates
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             2772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    0.391
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48783
_diffrn_reflns_av_unetI/netI     0.2218
_diffrn_reflns_av_R_equivalents  0.1840
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.885
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             11669
_reflns_number_gt                5504
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11669
_refine_ls_number_parameters     819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_restrained_S_all      0.828
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.76429(3) 0.65265(2) 1.08031(3) 0.02177(13) Uani 1 1 d . . . . .
O1 O 0.7007(2) 0.77231(8) 0.9712(2) 0.0190(8) Uani 1 1 d . . . . .
N1 N 0.3992(3) 0.81106(11) 0.8610(3) 0.0203(10) Uani 1 1 d . . . . .
N7 N 0.7237(3) 0.60385(12) 1.0033(3) 0.0265(11) Uani 1 1 d . . . . .
N3 N 0.4824(3) 0.76283(11) 0.9732(3) 0.0186(10) Uani 1 1 d . . . . .
N5 N 0.7236(3) 0.70582(10) 0.8964(3) 0.0189(10) Uani 1 1 d . . . . .
N8 N 0.7768(3) 0.57319(12) 1.0267(3) 0.0326(12) Uani 1 1 d . . . . .
N2 N 0.3948(3) 0.83035(11) 0.7773(3) 0.0275(11) Uani 1 1 d . . . . .
N4 N 0.4773(3) 0.76919(12) 1.0665(3) 0.0313(12) Uani 1 1 d . . . . .
H4 H 0.4855 0.7897 1.0976 0.038 Uiso 1 1 calc R U . . .
N6 N 0.6140(3) 0.66215(11) 0.8710(3) 0.0224(11) Uani 1 1 d . . . . .
C10 C 0.8881(4) 0.78320(13) 1.0294(3) 0.0186(12) Uani 1 1 d . . . . .
C2 C 1.0006(4) 0.73460(13) 1.0006(3) 0.0212(13) Uani 1 1 d . . . . .
C3 C 0.9114(3) 0.71454(13) 0.9513(3) 0.0187(12) Uani 1 1 d . . . . .
H3 H 0.9179 0.6916 0.9257 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5583(3) 0.85315(13) 0.9924(3) 0.0191(12) Uani 1 1 d . . . . .
H6 H 0.4888 0.8603 0.9729 0.023 Uiso 1 1 calc R U . . .
C5 C 0.5822(4) 0.81868(13) 0.9698(3) 0.0189(12) Uani 1 1 d . . . . .
C12 C 0.6854(4) 0.80745(14) 0.9979(3) 0.0206(13) Uani 1 1 d . . . . .
C11 C 0.8014(4) 0.76197(13) 0.9793(3) 0.0163(12) Uani 1 1 d . . . . .
N9 N 0.7231(4) 0.54851(12) 0.9601(3) 0.0354(12) Uani 1 1 d . . . . .
C9 C 0.8777(3) 0.81773(13) 1.0852(3) 0.0187(12) Uani 1 1 d . . . . .
C7 C 0.6355(4) 0.87811(13) 1.0441(3) 0.0177(12) Uani 1 1 d . . . . .
C2' C 0.4983(3) 0.79208(13) 0.9109(3) 0.0219(13) Uani 1 1 d . . . . .
H2' H 0.5223 0.7812 0.8585 0.026 Uiso 1 1 calc R U . . .
C4 C 0.8139(4) 0.72855(13) 0.9404(3) 0.0181(12) Uani 1 1 d . . . . .
C1 C 0.9850(4) 0.76869(13) 1.0365(3) 0.0225(13) Uani 1 1 d . . . . .
H1 H 1.0435 0.7827 1.0673 0.027 Uiso 1 1 calc R U . . .
C61 C 0.8305(4) 0.70021(13) 1.1670(3) 0.0254(14) Uani 1 1 d . . . . .
H61 H 0.8438 0.7202 1.1266 0.030 Uiso 1 1 calc R U . . .
C1C C 0.5898(4) 0.68206(14) 0.7839(3) 0.0258(14) Uani 1 1 d . . . . .
H1C H 0.5362 0.6772 0.7251 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6089(4) 0.91672(13) 1.0656(4) 0.0249(13) Uani 1 1 d . . . . .
C13 C 0.7651(4) 0.83062(13) 1.0495(3) 0.0183(12) Uani 1 1 d . . . . .
C8 C 0.7375(4) 0.86565(13) 1.0706(3) 0.0213(13) Uani 1 1 d . . . . .
H8 H 0.7905 0.8815 1.1044 0.026 Uiso 1 1 calc R U . . .
C16C C 1.1771(4) 0.72639(14) 1.1266(3) 0.0356(15) Uani 1 1 d . . . . .
H16A H 1.1808 0.7518 1.1427 0.053 Uiso 1 1 calc R U . . .
H16B H 1.2460 0.7172 1.1362 0.053 Uiso 1 1 calc R U . . .
H16C H 1.1463 0.7135 1.1695 0.053 Uiso 1 1 calc R U . . .
C15 C 1.1100(4) 0.72096(14) 1.0165(4) 0.0255(14) Uani 1 1 d . . . . .
C60 C 0.7248(4) 0.69652(13) 1.1601(3) 0.0261(13) Uani 1 1 d . . . . .
H60 H 0.6791 0.7147 1.1171 0.031 Uiso 1 1 calc R U . . .
C14A C 0.9530(3) 0.84689(12) 1.0714(3) 0.0260(13) Uani 1 1 d . . . . .
H14A H 1.0232 0.8382 1.0983 0.039 Uiso 1 1 calc R U . . .
H14B H 0.9450 0.8686 1.1060 0.039 Uiso 1 1 calc R U . . .
H14C H 0.9378 0.8521 1.0014 0.039 Uiso 1 1 calc R U . . .
C1B C 0.6577(4) 0.70990(14) 0.7991(3) 0.0261(14) Uani 1 1 d . . . . .
H1B H 0.6599 0.7280 0.7537 0.031 Uiso 1 1 calc R U . . .
C65 C 0.7821(4) 0.62432(14) 1.2224(3) 0.0262(13) Uani 1 1 d . . . . .
H65 H 0.7520 0.5998 1.2136 0.031 Uiso 1 1 calc R U . . .
C3' C 0.3222(4) 0.81907(14) 0.8990(4) 0.0268(14) Uani 1 1 d . . . . .
H3' H 0.3119 0.8091 0.9560 0.032 Uiso 1 1 calc R U . . .
C1E C 0.6370(4) 0.59881(15) 0.9236(4) 0.0252(13) Uani 1 1 d . . . . .
C4* C 0.4485(4) 0.71061(15) 1.0288(4) 0.0332(15) Uani 1 1 d . . . . .
H4* H 0.4351 0.6860 1.0348 0.040 Uiso 1 1 calc R U . . .
C1H C 0.7655(5) 0.49665(14) 0.8670(4) 0.0317(15) Uani 1 1 d . . . . .
C5* C 0.4635(4) 0.72745(14) 0.9485(4) 0.0288(14) Uani 1 1 d . . . . .
H5* H 0.4613 0.7167 0.8880 0.035 Uiso 1 1 calc R U . . .
C1I* C 0.8497(4) 0.50331(15) 0.8338(4) 0.0398(16) Uani 1 1 d . . . . .
H1I* H 0.9041 0.5179 0.8715 0.048 Uiso 1 1 calc R U . . .
C5' C 0.3095(4) 0.85048(15) 0.7639(4) 0.0341(15) Uani 1 1 d . . . . .
H5' H 0.2841 0.8667 0.7111 0.041 Uiso 1 1 calc R U . . .
C4' C 0.2625(4) 0.84462(15) 0.8372(4) 0.0343(15) Uani 1 1 d . . . . .
H4' H 0.2029 0.8558 0.8429 0.041 Uiso 1 1 calc R U . . .
C3* C 0.4571(4) 0.73728(15) 1.0995(4) 0.0300(14) Uani 1 1 d . . . . .
H3* H 0.4496 0.7334 1.1622 0.036 Uiso 1 1 calc R U . . .
C1F C 0.6376(4) 0.56373(15) 0.8950(4) 0.0318(14) Uani 1 1 d . . . . .
H1F H 0.5890 0.5524 0.8413 0.038 Uiso 1 1 calc R U . . .
C14B C 0.9056(4) 0.80764(14) 1.1976(3) 0.0338(15) Uani 1 1 d . . . . .
H14D H 0.8628 0.7877 1.2051 0.051 Uiso 1 1 calc R U . . .
H14E H 0.8938 0.8283 1.2344 0.051 Uiso 1 1 calc R U . . .
H14F H 0.9776 0.8007 1.2228 0.051 Uiso 1 1 calc R U . . .
C1A C 0.6985(3) 0.67666(13) 0.9434(3) 0.0183(12) Uani 1 1 d . . . . .
C63 C 0.9622(4) 0.65381(15) 1.2565(3) 0.0376(15) Uani 1 1 d . . . . .
H63A H 0.9980 0.6459 1.3245 0.045 Uiso 1 1 calc R U . . .
H63B H 1.0129 0.6543 1.2208 0.045 Uiso 1 1 calc R U . . .
C16B C 1.1575(4) 0.74245(15) 0.9474(4) 0.0430(16) Uani 1 1 d . . . . .
H16D H 1.1171 0.7383 0.8788 0.065 Uiso 1 1 calc R U . . .
H16E H 1.2278 0.7345 0.9583 0.065 Uiso 1 1 calc R U . . .
H16F H 1.1571 0.7679 0.9621 0.065 Uiso 1 1 calc R U . . .
C18B C 0.6890(4) 0.93160(15) 1.1617(4) 0.063(2) Uani 1 1 d . . . . .
H18A H 0.6897 0.9164 1.2174 0.094 Uiso 1 1 calc R U . . .
H18B H 0.6702 0.9560 1.1737 0.094 Uiso 1 1 calc R U . . .
H18C H 0.7569 0.9317 1.1537 0.094 Uiso 1 1 calc R U . . .
C64 C 0.8785(4) 0.62621(14) 1.2068(3) 0.0294(14) Uani 1 1 d . . . . .
H64 H 0.9047 0.6029 1.1909 0.035 Uiso 1 1 calc R U . . .
C66 C 0.7453(4) 0.64788(14) 1.2927(3) 0.0347(15) Uani 1 1 d . . . . .
H66A H 0.8051 0.6558 1.3475 0.042 Uiso 1 1 calc R U . . .
H66B H 0.7009 0.6336 1.3207 0.042 Uiso 1 1 calc R U . . .
C67 C 0.6846(4) 0.68148(14) 1.2390(4) 0.0315(14) Uani 1 1 d . . . . .
H67A H 0.6120 0.6749 1.2087 0.038 Uiso 1 1 calc R U . . .
H67B H 0.6879 0.7003 1.2882 0.038 Uiso 1 1 calc R U . . .
C1I C 0.6846(4) 0.47585(14) 0.8084(4) 0.0407(16) Uani 1 1 d . . . . .
H1I H 0.6264 0.4714 0.8284 0.049 Uiso 1 1 calc R U . . .
C16A C 1.1124(4) 0.68005(14) 0.9935(4) 0.0419(17) Uani 1 1 d . . . . .
H16G H 1.0827 0.6665 1.0362 0.063 Uiso 1 1 calc R U . . .
H16H H 1.1831 0.6725 1.0052 0.063 Uiso 1 1 calc R U . . .
H16I H 1.0728 0.6757 0.9247 0.063 Uiso 1 1 calc R U . . .
C18A C 0.5028(4) 0.91918(14) 1.0809(4) 0.0549(19) Uani 1 1 d . . . . .
H18D H 0.4495 0.9137 1.0192 0.082 Uiso 1 1 calc R U . . .
H18E H 0.4926 0.9433 1.1020 0.082 Uiso 1 1 calc R U . . .
H18F H 0.4994 0.9021 1.1313 0.082 Uiso 1 1 calc R U . . .
C1D C 0.5607(4) 0.62933(13) 0.8867(4) 0.0278(14) Uani 1 1 d . . . . .
H1DA H 0.5090 0.6223 0.8242 0.033 Uiso 1 1 calc R U . . .
H1DB H 0.5250 0.6342 0.9352 0.033 Uiso 1 1 calc R U . . .
C62 C 0.9215(4) 0.69208(14) 1.2597(3) 0.0330(15) Uani 1 1 d . . . . .
H62A H 0.8996 0.6948 1.3187 0.040 Uiso 1 1 calc R U . . .
H62B H 0.9769 0.7094 1.2647 0.040 Uiso 1 1 calc R U . . .
C18C C 0.6119(5) 0.94077(15) 0.9793(4) 0.070(2) Uani 1 1 d . . . . .
H18G H 0.6785 0.9385 0.9691 0.104 Uiso 1 1 calc R U . . .
H18H H 0.6010 0.9656 0.9945 0.104 Uiso 1 1 calc R U . . .
H18I H 0.5581 0.9335 0.9197 0.104 Uiso 1 1 calc R U . . .
C1J C 0.6906(6) 0.46169(16) 0.7200(5) 0.061(2) Uani 1 1 d . . . . .
H1J H 0.6364 0.4472 0.6815 0.074 Uiso 1 1 calc R U . . .
C1K C 0.7737(7) 0.4683(2) 0.6869(5) 0.068(2) Uani 1 1 d . . . . .
H1K H 0.7753 0.4591 0.6258 0.082 Uiso 1 1 calc R U . . .
C1G C 0.7617(5) 0.51129(14) 0.9650(4) 0.0504(18) Uani 1 1 d . . . . .
H1GA H 0.7174 0.4957 0.9896 0.061 Uiso 1 1 calc R U . . .
H1GB H 0.8312 0.5103 1.0129 0.061 Uiso 1 1 calc R U . . .
C1J* C 0.8534(5) 0.48846(19) 0.7451(5) 0.060(2) Uani 1 1 d . . . . .
H1J* H 0.9117 0.4924 0.7249 0.072 Uiso 1 1 calc R U . . .
Cl1 Cl -0.05753(11) 0.54420(4) 0.56172(11) 0.0572(5) Uani 1 1 d . . . . .
Cl2 Cl 0.06281(14) 0.57717(5) 0.44637(11) 0.0645(5) Uani 1 1 d . . . . .
C60D C 0.0672(4) 0.55247(15) 0.5535(4) 0.0489(17) Uani 1 1 d . . . . .
H60A H 0.1077 0.5659 0.6123 0.059 Uiso 1 1 calc R U . . .
H60B H 0.1019 0.5294 0.5527 0.059 Uiso 1 1 calc R U . . .
C36 C 0.3661(4) 0.57979(14) 0.9612(3) 0.0198(12) Uani 1 1 d . . . . .
C41 C 0.3795(4) 0.60741(14) 1.0330(3) 0.0264(14) Uani 1 1 d . . . . .
H41 H 0.3320 0.6265 1.0198 0.032 Uiso 1 1 calc R U . . .
C37 C 0.4402(4) 0.55211(13) 0.9882(3) 0.0236(13) Uani 1 1 d . . . . .
H37 H 0.4343 0.5328 0.9441 0.028 Uiso 1 1 calc R U . . .
C34 C 0.2745(4) 0.68019(14) 0.7589(4) 0.0302(14) Uani 1 1 d . . . . .
H34 H 0.2693 0.7035 0.7826 0.036 Uiso 1 1 calc R U . . .
C53 C 0.1715(4) 0.51658(14) 0.7868(3) 0.0284(14) Uani 1 1 d . . . . .
H53 H 0.1187 0.5226 0.8133 0.034 Uiso 1 1 calc R U . . .
C31 C 0.2893(4) 0.61148(14) 0.6919(4) 0.0288(14) Uani 1 1 d . . . . .
H31 H 0.2940 0.5883 0.6670 0.035 Uiso 1 1 calc R U . . .
C42 C 0.1572(4) 0.58659(13) 0.8876(4) 0.0216(13) Uani 1 1 d . . . . .
C48 C 0.2542(4) 0.54112(13) 0.7993(3) 0.0213(13) Uani 1 1 d . . . . .
C39 C 0.5318(4) 0.57971(14) 1.1454(3) 0.0262(14) Uani 1 1 d . . . . .
H39 H 0.5860 0.5797 1.2057 0.031 Uiso 1 1 calc R U . . .
C47 C 0.1468(4) 0.57981(13) 0.9811(4) 0.0270(14) Uani 1 1 d . . . . .
H47 H 0.2054 0.5724 1.0326 0.032 Uiso 1 1 calc R U . . .
C40 C 0.4609(4) 0.60744(14) 1.1234(4) 0.0288(14) Uani 1 1 d . . . . .
H40 H 0.4669 0.6264 1.1688 0.035 Uiso 1 1 calc R U . . .
C49 C 0.3293(4) 0.52944(14) 0.7573(3) 0.0245(13) Uani 1 1 d . . . . .
H49 H 0.3867 0.5444 0.7645 0.029 Uiso 1 1 calc R U . . .
C52 C 0.1652(5) 0.48363(15) 0.7365(4) 0.0356(15) Uani 1 1 d . . . . .
H52 H 0.1096 0.4680 0.7308 0.043 Uiso 1 1 calc R U . . .
C38 C 0.5229(4) 0.55181(14) 1.0779(3) 0.0265(14) Uani 1 1 d . . . . .
H38 H 0.5713 0.5330 1.0918 0.032 Uiso 1 1 calc R U . . .
C30 C 0.2742(3) 0.61450(14) 0.7857(3) 0.0191(12) Uani 1 1 d . . . . .
C43 C 0.0645(4) 0.59758(13) 0.8139(4) 0.0306(14) Uani 1 1 d . . . . .
H43 H 0.0668 0.6025 0.7498 0.037 Uiso 1 1 calc R U . . .
C33 C 0.2906(4) 0.67595(15) 0.6687(4) 0.0323(15) Uani 1 1 d . . . . .
H33 H 0.2970 0.6962 0.6313 0.039 Uiso 1 1 calc R U . . .
C32 C 0.2975(4) 0.64159(15) 0.6340(4) 0.0338(15) Uani 1 1 d . . . . .
H32 H 0.3076 0.6383 0.5722 0.041 Uiso 1 1 calc R U . . .
C44 C -0.0291(4) 0.60132(14) 0.8322(5) 0.0395(16) Uani 1 1 d . . . . .
H44 H -0.0881 0.6085 0.7808 0.047 Uiso 1 1 calc R U . . .
C51 C 0.2411(5) 0.47409(15) 0.6950(4) 0.0390(16) Uani 1 1 d . . . . .
H51 H 0.2361 0.4523 0.6603 0.047 Uiso 1 1 calc R U . . .
C35 C 0.2658(4) 0.65090(15) 0.8151(4) 0.0304(14) Uani 1 1 d . . . . .
H35 H 0.2537 0.6550 0.8757 0.036 Uiso 1 1 calc R U . . .
C50 C 0.3240(4) 0.49679(15) 0.7051(4) 0.0340(15) Uani 1 1 d . . . . .
H50 H 0.3759 0.4906 0.6776 0.041 Uiso 1 1 calc R U . . .
C45 C -0.0360(4) 0.59456(14) 0.9258(5) 0.0442(17) Uani 1 1 d . . . . .
H45 H -0.0991 0.5974 0.9383 0.053 Uiso 1 1 calc R U . . .
C46 C 0.0524(5) 0.58351(14) 1.0017(4) 0.0402(16) Uani 1 1 d . . . . .
H46 H 0.0490 0.5786 1.0655 0.048 Uiso 1 1 calc R U . . .
B1 B 0.2624(4) 0.58003(16) 0.8572(4) 0.0226(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1A 2.050(5) . ?
Rh1 N7 2.078(4) . ?
Rh1 C60 2.127(5) . ?
Rh1 C61 2.158(4) . ?
Rh1 C64 2.183(4) . ?
Rh1 C65 2.199(5) . ?
O1 C12 1.379(5) . ?
O1 C11 1.384(5) . ?
N1 C3' 1.345(6) . ?
N1 N2 1.360(5) . ?
N1 C2' 1.477(5) . ?
N7 N8 1.322(5) . ?
N7 C1E 1.355(5) . ?
N3 C5* 1.350(6) . ?
N3 N4 1.356(5) . ?
N3 C2' 1.446(6) . ?
N5 C1A 1.357(5) . ?
N5 C1B 1.387(5) . ?
N5 C4 1.448(5) . ?
N8 N9 1.342(5) . ?
N2 C5' 1.334(6) . ?
N4 C3* 1.322(6) . ?
N4 H4 0.8600 . ?
N6 C1C 1.375(5) . ?
N6 C1A 1.377(5) . ?
N6 C1D 1.457(5) . ?
C10 C1 1.390(6) . ?
C10 C11 1.400(6) . ?
C10 C9 1.522(6) . ?
C2 C1 1.392(6) . ?
C2 C3 1.397(6) . ?
C2 C15 1.511(6) . ?
C3 C4 1.379(6) . ?
C3 H3 0.9300 . ?
C6 C5 1.370(6) . ?
C6 C7 1.408(6) . ?
C6 H6 0.9300 . ?
C5 C12 1.388(6) . ?
C5 C2' 1.529(6) . ?
C12 C13 1.386(6) . ?
C11 C4 1.376(6) . ?
N9 C1F 1.349(6) . ?
N9 C1G 1.458(6) . ?
C9 C13 1.521(6) . ?
C9 C14A 1.532(6) . ?
C9 C14B 1.550(6) . ?
C7 C8 1.389(6) . ?
C7 C17 1.518(6) . ?
C2' H2' 0.9800 . ?
C1 H1 0.9300 . ?
C61 C60 1.409(6) . ?
C61 C62 1.515(6) . ?
C61 H61 0.9800 . ?
C1C C1B 1.346(6) . ?
C1C H1C 0.9300 . ?
C17 C18C 1.513(6) . ?
C17 C18A 1.519(7) . ?
C17 C18B 1.542(6) . ?
C13 C8 1.398(6) . ?
C8 H8 0.9300 . ?
C16C C15 1.542(6) . ?
C16C H16A 0.9600 . ?
C16C H16B 0.9600 . ?
C16C H16C 0.9600 . ?
C15 C16A 1.541(6) . ?
C15 C16B 1.541(7) . ?
C60 C67 1.488(6) . ?
C60 H60 0.9800 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C1B H1B 0.9300 . ?
C65 C64 1.390(6) . ?
C65 C66 1.512(6) . ?
C65 H65 0.9800 . ?
C3' C4' 1.359(6) . ?
C3' H3' 0.9300 . ?
C1E C1F 1.352(6) . ?
C1E C1D 1.501(6) . ?
C4* C5* 1.359(6) . ?
C4* C3* 1.375(6) . ?
C4* H4* 0.9300 . ?
C1H C1I 1.376(7) . ?
C1H C1I* 1.383(7) . ?
C1H C1G 1.495(6) . ?
C5* H5* 0.9300 . ?
C1I* C1J* 1.377(7) . ?
C1I* H1I* 0.9300 . ?
C5' C4' 1.389(7) . ?
C5' H5' 0.9300 . ?
C4' H4' 0.9300 . ?
C3* H3* 0.9300 . ?
C1F H1F 0.9300 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C63 C62 1.517(6) . ?
C63 C64 1.518(6) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C18B H18A 0.9600 . ?
C18B H18B 0.9600 . ?
C18B H18C 0.9600 . ?
C64 H64 0.9800 . ?
C66 C67 1.543(6) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C1I C1J 1.373(7) . ?
C1I H1I 0.9300 . ?
C16A H16G 0.9600 . ?
C16A H16H 0.9600 . ?
C16A H16I 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C18C H18G 0.9600 . ?
C18C H18H 0.9600 . ?
C18C H18I 0.9600 . ?
C1J C1K 1.367(9) . ?
C1J H1J 0.9300 . ?
C1K C1J* 1.352(8) . ?
C1K H1K 0.9300 . ?
C1G H1GA 0.9700 . ?
C1G H1GB 0.9700 . ?
C1J* H1J* 0.9300 . ?
Cl1 C60D 1.753(5) . ?
Cl2 C60D 1.745(5) . ?
C60D H60A 0.9700 . ?
C60D H60B 0.9700 . ?
C36 C37 1.395(6) . ?
C36 C41 1.403(6) . ?
C36 B1 1.678(6) . ?
C41 C40 1.396(6) . ?
C41 H41 0.9300 . ?
C37 C38 1.397(6) . ?
C37 H37 0.9300 . ?
C34 C35 1.362(6) . ?
C34 C33 1.363(6) . ?
C34 H34 0.9300 . ?
C53 C52 1.392(6) . ?
C53 C48 1.405(6) . ?
C53 H53 0.9300 . ?
C31 C32 1.399(6) . ?
C31 C30 1.402(6) . ?
C31 H31 0.9300 . ?
C42 C47 1.389(6) . ?
C42 C43 1.410(6) . ?
C42 B1 1.628(7) . ?
C48 C49 1.395(6) . ?
C48 B1 1.632(7) . ?
C39 C40 1.367(6) . ?
C39 C38 1.377(6) . ?
C39 H39 0.9300 . ?
C47 C46 1.403(7) . ?
C47 H47 0.9300 . ?
C40 H40 0.9300 . ?
C49 C50 1.397(6) . ?
C49 H49 0.9300 . ?
C52 C51 1.377(7) . ?
C52 H52 0.9300 . ?
C38 H38 0.9300 . ?
C30 C35 1.416(6) . ?
C30 B1 1.656(7) . ?
C43 C44 1.377(7) . ?
C43 H43 0.9300 . ?
C33 C32 1.368(7) . ?
C33 H33 0.9300 . ?
C32 H32 0.9300 . ?
C44 C45 1.372(7) . ?
C44 H44 0.9300 . ?
C51 C50 1.368(7) . ?
C51 H51 0.9300 . ?
C35 H35 0.9300 . ?
C50 H50 0.9300 . ?
C45 C46 1.389(7) . ?
C45 H45 0.9300 . ?
C46 H46 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
C1A Rh1 N7 85.21(17) . . ?
C1A Rh1 C60 93.61(18) . . ?
N7 Rh1 C60 149.37(18) . . ?
C1A Rh1 C61 99.33(18) . . ?
N7 Rh1 C61 171.26(18) . . ?
C60 Rh1 C61 38.38(17) . . ?
C1A Rh1 C64 160.74(19) . . ?
N7 Rh1 C64 92.50(18) . . ?
C60 Rh1 C64 97.93(19) . . ?
C61 Rh1 C64 80.74(19) . . ?
C1A Rh1 C65 161.63(18) . . ?
N7 Rh1 C65 90.02(17) . . ?
C60 Rh1 C65 81.54(19) . . ?
C61 Rh1 C65 87.88(18) . . ?
C64 Rh1 C65 37.00(17) . . ?
C12 O1 C11 117.6(4) . . ?
C3' N1 N2 113.7(4) . . ?
C3' N1 C2' 128.0(4) . . ?
N2 N1 C2' 116.3(4) . . ?
N8 N7 C1E 110.5(4) . . ?
N8 N7 Rh1 124.9(3) . . ?
C1E N7 Rh1 124.5(4) . . ?
C5* N3 N4 110.7(4) . . ?
C5* N3 C2' 127.7(4) . . ?
N4 N3 C2' 121.4(4) . . ?
C1A N5 C1B 112.6(4) . . ?
C1A N5 C4 123.6(4) . . ?
C1B N5 C4 123.6(4) . . ?
N7 N8 N9 105.7(4) . . ?
C5' N2 N1 102.2(4) . . ?
C3* N4 N3 105.5(4) . . ?
C3* N4 H4 127.3 . . ?
N3 N4 H4 127.3 . . ?
C1C N6 C1A 111.2(4) . . ?
C1C N6 C1D 125.9(4) . . ?
C1A N6 C1D 122.9(4) . . ?
C1 C10 C11 116.3(4) . . ?
C1 C10 C9 121.5(4) . . ?
C11 C10 C9 121.7(4) . . ?
C1 C2 C3 116.7(4) . . ?
C1 C2 C15 119.9(4) . . ?
C3 C2 C15 123.4(4) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C6 C7 122.1(4) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C5 C12 119.9(5) . . ?
C6 C5 C2' 121.9(4) . . ?
C12 C5 C2' 118.2(4) . . ?
O1 C12 C13 124.0(4) . . ?
O1 C12 C5 115.1(4) . . ?
C13 C12 C5 120.9(5) . . ?
C4 C11 O1 117.0(4) . . ?
C4 C11 C10 120.6(4) . . ?
O1 C11 C10 122.3(4) . . ?
N8 N9 C1F 110.7(4) . . ?
N8 N9 C1G 119.6(5) . . ?
C1F N9 C1G 129.7(5) . . ?
C13 C9 C10 109.6(4) . . ?
C13 C9 C14A 112.1(4) . . ?
C10 C9 C14A 110.2(4) . . ?
C13 C9 C14B 108.0(4) . . ?
C10 C9 C14B 107.1(4) . . ?
C14A C9 C14B 109.8(4) . . ?
C8 C7 C6 115.9(4) . . ?
C8 C7 C17 122.2(4) . . ?
C6 C7 C17 121.9(4) . . ?
N3 C2' N1 110.7(4) . . ?
N3 C2' C5 111.9(4) . . ?
N1 C2' C5 111.3(4) . . ?
N3 C2' H2' 107.6 . . ?
N1 C2' H2' 107.6 . . ?
C5 C2' H2' 107.6 . . ?
C11 C4 C3 121.5(4) . . ?
C11 C4 N5 119.5(4) . . ?
C3 C4 N5 118.7(4) . . ?
C10 C1 C2 124.6(4) . . ?
C10 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C60 C61 C62 124.9(4) . . ?
C60 C61 Rh1 69.6(3) . . ?
C62 C61 Rh1 114.0(3) . . ?
C60 C61 H61 113.6 . . ?
C62 C61 H61 113.6 . . ?
Rh1 C61 H61 113.6 . . ?
C1B C1C N6 107.8(4) . . ?
C1B C1C H1C 126.1 . . ?
N6 C1C H1C 126.1 . . ?
C18C C17 C7 108.6(4) . . ?
C18C C17 C18A 110.2(5) . . ?
C7 C17 C18A 112.2(4) . . ?
C18C C17 C18B 107.9(5) . . ?
C7 C17 C18B 111.2(4) . . ?
C18A C17 C18B 106.8(4) . . ?
C12 C13 C8 117.5(4) . . ?
C12 C13 C9 120.9(4) . . ?
C8 C13 C9 121.6(4) . . ?
C7 C8 C13 123.8(4) . . ?
C7 C8 H8 118.1 . . ?
C13 C8 H8 118.1 . . ?
C15 C16C H16A 109.5 . . ?
C15 C16C H16B 109.5 . . ?
H16A C16C H16B 109.5 . . ?
C15 C16C H16C 109.5 . . ?
H16A C16C H16C 109.5 . . ?
H16B C16C H16C 109.5 . . ?
C2 C15 C16A 112.2(4) . . ?
C2 C15 C16B 108.7(4) . . ?
C16A C15 C16B 109.1(4) . . ?
C2 C15 C16C 110.2(4) . . ?
C16A C15 C16C 107.0(4) . . ?
C16B C15 C16C 109.7(4) . . ?
C61 C60 C67 125.9(4) . . ?
C61 C60 Rh1 72.0(3) . . ?
C67 C60 Rh1 108.9(3) . . ?
C61 C60 H60 114.0 . . ?
C67 C60 H60 114.0 . . ?
Rh1 C60 H60 114.0 . . ?
C9 C14A H14A 109.5 . . ?
C9 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C9 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C1C C1B N5 105.5(4) . . ?
C1C C1B H1B 127.2 . . ?
N5 C1B H1B 127.2 . . ?
C64 C65 C66 126.3(5) . . ?
C64 C65 Rh1 70.9(3) . . ?
C66 C65 Rh1 111.1(3) . . ?
C64 C65 H65 113.5 . . ?
C66 C65 H65 113.5 . . ?
Rh1 C65 H65 113.5 . . ?
N1 C3' C4' 106.0(5) . . ?
N1 C3' H3' 127.0 . . ?
C4' C3' H3' 127.0 . . ?
C1F C1E N7 107.0(5) . . ?
C1F C1E C1D 132.7(5) . . ?
N7 C1E C1D 120.3(5) . . ?
C5* C4* C3* 106.0(5) . . ?
C5* C4* H4* 127.0 . . ?
C3* C4* H4* 127.0 . . ?
C1I C1H C1I* 118.7(5) . . ?
C1I C1H C1G 120.0(6) . . ?
C1I* C1H C1G 121.3(5) . . ?
N3 C5* C4* 106.8(5) . . ?
N3 C5* H5* 126.6 . . ?
C4* C5* H5* 126.6 . . ?
C1J* C1I* C1H 120.4(6) . . ?
C1J* C1I* H1I* 119.8 . . ?
C1H C1I* H1I* 119.8 . . ?
N2 C5' C4' 112.8(5) . . ?
N2 C5' H5' 123.6 . . ?
C4' C5' H5' 123.6 . . ?
C3' C4' C5' 105.3(5) . . ?
C3' C4' H4' 127.4 . . ?
C5' C4' H4' 127.4 . . ?
N4 C3* C4* 111.0(5) . . ?
N4 C3* H3* 124.5 . . ?
C4* C3* H3* 124.5 . . ?
N9 C1F C1E 106.1(5) . . ?
N9 C1F H1F 126.9 . . ?
C1E C1F H1F 126.9 . . ?
C9 C14B H14D 109.5 . . ?
C9 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C9 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N5 C1A N6 102.9(4) . . ?
N5 C1A Rh1 134.2(3) . . ?
N6 C1A Rh1 122.8(3) . . ?
C62 C63 C64 114.1(4) . . ?
C62 C63 H63A 108.7 . . ?
C64 C63 H63A 108.7 . . ?
C62 C63 H63B 108.7 . . ?
C64 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C15 C16B H16D 109.5 . . ?
C15 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C17 C18B H18A 109.5 . . ?
C17 C18B H18B 109.5 . . ?
H18A C18B H18B 109.5 . . ?
C17 C18B H18C 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C65 C64 C63 124.2(5) . . ?
C65 C64 Rh1 72.1(3) . . ?
C63 C64 Rh1 108.1(3) . . ?
C65 C64 H64 114.7 . . ?
C63 C64 H64 114.7 . . ?
Rh1 C64 H64 114.7 . . ?
C65 C66 C67 111.8(4) . . ?
C65 C66 H66A 109.2 . . ?
C67 C66 H66A 109.2 . . ?
C65 C66 H66B 109.2 . . ?
C67 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C60 C67 C66 113.6(4) . . ?
C60 C67 H67A 108.9 . . ?
C66 C67 H67A 108.9 . . ?
C60 C67 H67B 108.9 . . ?
C66 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C1J C1I C1H 119.4(6) . . ?
C1J C1I H1I 120.3 . . ?
C1H C1I H1I 120.3 . . ?
C15 C16A H16G 109.5 . . ?
C15 C16A H16H 109.5 . . ?
H16G C16A H16H 109.5 . . ?
C15 C16A H16I 109.5 . . ?
H16G C16A H16I 109.5 . . ?
H16H C16A H16I 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N6 C1D C1E 110.7(4) . . ?
N6 C1D H1DA 109.5 . . ?
C1E C1D H1DA 109.5 . . ?
N6 C1D H1DB 109.5 . . ?
C1E C1D H1DB 109.5 . . ?
H1DA C1D H1DB 108.1 . . ?
C61 C62 C63 111.2(4) . . ?
C61 C62 H62A 109.4 . . ?
C63 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
C63 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C17 C18C H18G 109.5 . . ?
C17 C18C H18H 109.5 . . ?
H18G C18C H18H 109.5 . . ?
C17 C18C H18I 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
C1K C1J C1I 122.1(7) . . ?
C1K C1J H1J 118.9 . . ?
C1I C1J H1J 118.9 . . ?
C1J* C1K C1J 118.4(7) . . ?
C1J* C1K H1K 120.8 . . ?
C1J C1K H1K 120.8 . . ?
N9 C1G C1H 114.2(4) . . ?
N9 C1G H1GA 108.7 . . ?
C1H C1G H1GA 108.7 . . ?
N9 C1G H1GB 108.7 . . ?
C1H C1G H1GB 108.7 . . ?
H1GA C1G H1GB 107.6 . . ?
C1K C1J* C1I* 121.1(7) . . ?
C1K C1J* H1J* 119.5 . . ?
C1I* C1J* H1J* 119.5 . . ?
Cl2 C60D Cl1 112.1(3) . . ?
Cl2 C60D H60A 109.2 . . ?
Cl1 C60D H60A 109.2 . . ?
Cl2 C60D H60B 109.2 . . ?
Cl1 C60D H60B 109.2 . . ?
H60A C60D H60B 107.9 . . ?
C37 C36 C41 114.4(4) . . ?
C37 C36 B1 125.0(4) . . ?
C41 C36 B1 120.4(4) . . ?
C40 C41 C36 122.8(5) . . ?
C40 C41 H41 118.6 . . ?
C36 C41 H41 118.6 . . ?
C36 C37 C38 123.6(5) . . ?
C36 C37 H37 118.2 . . ?
C38 C37 H37 118.2 . . ?
C35 C34 C33 121.2(5) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C52 C53 C48 122.8(5) . . ?
C52 C53 H53 118.6 . . ?
C48 C53 H53 118.6 . . ?
C32 C31 C30 123.2(5) . . ?
C32 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
C47 C42 C43 114.6(5) . . ?
C47 C42 B1 125.5(4) . . ?
C43 C42 B1 119.8(4) . . ?
C49 C48 C53 114.0(5) . . ?
C49 C48 B1 122.5(5) . . ?
C53 C48 B1 123.4(5) . . ?
C40 C39 C38 119.8(4) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C42 C47 C46 123.3(5) . . ?
C42 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
C39 C40 C41 120.1(5) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C48 C49 C50 124.3(5) . . ?
C48 C49 H49 117.8 . . ?
C50 C49 H49 117.8 . . ?
C51 C52 C53 120.2(5) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C39 C38 C37 119.2(5) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C31 C30 C35 113.5(4) . . ?
C31 C30 B1 125.6(5) . . ?
C35 C30 B1 120.9(4) . . ?
C44 C43 C42 123.2(5) . . ?
C44 C43 H43 118.4 . . ?
C42 C43 H43 118.4 . . ?
C34 C33 C32 119.1(5) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C45 C44 C43 120.4(5) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C50 C51 C52 119.8(5) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C34 C35 C30 123.2(5) . . ?
C34 C35 H35 118.4 . . ?
C30 C35 H35 118.4 . . ?
C51 C50 C49 118.9(5) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
C44 C45 C46 119.3(5) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C45 C46 C47 119.2(5) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C42 B1 C48 109.5(4) . . ?
C42 B1 C30 107.8(4) . . ?
C48 B1 C30 111.8(4) . . ?
C42 B1 C36 109.3(4) . . ?
C48 B1 C36 109.7(4) . . ?
C30 B1 C36 108.6(4) . . ?

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
C1E N7 N8 N9 0.5(5) . . . . ?
Rh1 N7 N8 N9 178.7(3) . . . . ?
C3' N1 N2 C5' -1.1(5) . . . . ?
C2' N1 N2 C5' -166.2(4) . . . . ?
C5* N3 N4 C3* 1.1(5) . . . . ?
C2' N3 N4 C3* 176.8(4) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C15 C2 C3 C4 179.3(4) . . . . ?
C7 C6 C5 C12 -0.1(7) . . . . ?
C7 C6 C5 C2' -178.2(4) . . . . ?
C11 O1 C12 C13 -12.7(6) . . . . ?
C11 O1 C12 C5 167.6(4) . . . . ?
C6 C5 C12 O1 -179.8(4) . . . . ?
C2' C5 C12 O1 -1.7(6) . . . . ?
C6 C5 C12 C13 0.5(7) . . . . ?
C2' C5 C12 C13 178.6(4) . . . . ?
C12 O1 C11 C4 -171.8(4) . . . . ?
C12 O1 C11 C10 11.7(6) . . . . ?
C1 C10 C11 C4 0.4(7) . . . . ?
C9 C10 C11 C4 -171.6(4) . . . . ?
C1 C10 C11 O1 176.7(4) . . . . ?
C9 C10 C11 O1 4.8(7) . . . . ?
N7 N8 N9 C1F 0.6(6) . . . . ?
N7 N8 N9 C1G 179.7(4) . . . . ?
C1 C10 C9 C13 170.2(4) . . . . ?
C11 C10 C9 C13 -18.2(6) . . . . ?
C1 C10 C9 C14A 46.4(6) . . . . ?
C11 C10 C9 C14A -142.0(4) . . . . ?
C1 C10 C9 C14B -72.9(6) . . . . ?
C11 C10 C9 C14B 98.6(5) . . . . ?
C5 C6 C7 C8 0.2(7) . . . . ?
C5 C6 C7 C17 177.7(4) . . . . ?
C5* N3 C2' N1 93.7(5) . . . . ?
N4 N3 C2' N1 -81.2(5) . . . . ?
C5* N3 C2' C5 -141.6(5) . . . . ?
N4 N3 C2' C5 43.5(6) . . . . ?
C3' N1 C2' N3 38.5(6) . . . . ?
N2 N1 C2' N3 -158.9(4) . . . . ?
C3' N1 C2' C5 -86.7(6) . . . . ?
N2 N1 C2' C5 76.0(5) . . . . ?
C6 C5 C2' N3 -109.2(5) . . . . ?
C12 C5 C2' N3 72.8(6) . . . . ?
C6 C5 C2' N1 15.3(6) . . . . ?
C12 C5 C2' N1 -162.8(4) . . . . ?
O1 C11 C4 C3 -175.1(4) . . . . ?
C10 C11 C4 C3 1.4(7) . . . . ?
O1 C11 C4 N5 -1.7(6) . . . . ?
C10 C11 C4 N5 174.8(4) . . . . ?
C2 C3 C4 C11 -1.5(7) . . . . ?
C2 C3 C4 N5 -174.9(4) . . . . ?
C1A N5 C4 C11 -102.6(5) . . . . ?
C1B N5 C4 C11 82.3(6) . . . . ?
C1A N5 C4 C3 71.0(6) . . . . ?
C1B N5 C4 C3 -104.1(5) . . . . ?
C11 C10 C1 C2 -2.3(7) . . . . ?
C9 C10 C1 C2 169.7(4) . . . . ?
C3 C2 C1 C10 2.3(7) . . . . ?
C15 C2 C1 C10 -177.3(5) . . . . ?
C1A N6 C1C C1B -0.6(6) . . . . ?
C1D N6 C1C C1B -179.0(4) . . . . ?
C8 C7 C17 C18C 87.3(6) . . . . ?
C6 C7 C17 C18C -90.1(6) . . . . ?
C8 C7 C17 C18A -150.7(5) . . . . ?
C6 C7 C17 C18A 31.9(7) . . . . ?
C8 C7 C17 C18B -31.2(7) . . . . ?
C6 C7 C17 C18B 151.4(5) . . . . ?
O1 C12 C13 C8 179.5(4) . . . . ?
C5 C12 C13 C8 -0.8(7) . . . . ?
O1 C12 C13 C9 -3.0(7) . . . . ?
C5 C12 C13 C9 176.7(4) . . . . ?
C10 C9 C13 C12 17.3(6) . . . . ?
C14A C9 C13 C12 140.0(4) . . . . ?
C14B C9 C13 C12 -99.0(5) . . . . ?
C10 C9 C13 C8 -165.3(4) . . . . ?
C14A C9 C13 C8 -42.6(6) . . . . ?
C14B C9 C13 C8 78.4(5) . . . . ?
C6 C7 C8 C13 -0.5(7) . . . . ?
C17 C7 C8 C13 -178.1(5) . . . . ?
C12 C13 C8 C7 0.9(7) . . . . ?
C9 C13 C8 C7 -176.7(4) . . . . ?
C1 C2 C15 C16A 167.1(4) . . . . ?
C3 C2 C15 C16A -12.4(7) . . . . ?
C1 C2 C15 C16B -72.2(6) . . . . ?
C3 C2 C15 C16B 108.2(5) . . . . ?
C1 C2 C15 C16C 48.0(6) . . . . ?
C3 C2 C15 C16C -131.6(5) . . . . ?
C62 C61 C60 C67 -5.0(8) . . . . ?
Rh1 C61 C60 C67 100.7(5) . . . . ?
C62 C61 C60 Rh1 -105.7(5) . . . . ?
N6 C1C C1B N5 0.8(5) . . . . ?
C1A N5 C1B C1C -0.8(6) . . . . ?
C4 N5 C1B C1C 174.7(4) . . . . ?
N2 N1 C3' C4' 0.8(5) . . . . ?
C2' N1 C3' C4' 163.8(4) . . . . ?
N8 N7 C1E C1F -1.4(6) . . . . ?
Rh1 N7 C1E C1F -179.6(3) . . . . ?
N8 N7 C1E C1D 176.5(4) . . . . ?
Rh1 N7 C1E C1D -1.7(6) . . . . ?
N4 N3 C5* C4* -1.5(5) . . . . ?
C2' N3 C5* C4* -176.8(4) . . . . ?
C3* C4* C5* N3 1.2(6) . . . . ?
C1I C1H C1I* C1J* -1.9(8) . . . . ?
C1G C1H C1I* C1J* 177.6(5) . . . . ?
N1 N2 C5' C4' 0.9(6) . . . . ?
N1 C3' C4' C5' -0.1(6) . . . . ?
N2 C5' C4' C3' -0.5(6) . . . . ?
N3 N4 C3* C4* -0.4(6) . . . . ?
C5* C4* C3* N4 -0.5(6) . . . . ?
N8 N9 C1F C1E -1.4(6) . . . . ?
C1G N9 C1F C1E 179.5(5) . . . . ?
N7 C1E C1F N9 1.7(6) . . . . ?
C1D C1E C1F N9 -175.9(5) . . . . ?
C1B N5 C1A N6 0.5(5) . . . . ?
C4 N5 C1A N6 -175.1(4) . . . . ?
C1B N5 C1A Rh1 175.5(4) . . . . ?
C4 N5 C1A Rh1 0.0(7) . . . . ?
C1C N6 C1A N5 0.1(5) . . . . ?
C1D N6 C1A N5 178.6(4) . . . . ?
C1C N6 C1A Rh1 -175.7(3) . . . . ?
C1D N6 C1A Rh1 2.8(6) . . . . ?
C66 C65 C64 C63 -2.4(8) . . . . ?
Rh1 C65 C64 C63 100.2(5) . . . . ?
C66 C65 C64 Rh1 -102.5(5) . . . . ?
C62 C63 C64 C65 -42.6(7) . . . . ?
C62 C63 C64 Rh1 37.7(5) . . . . ?
C64 C65 C66 C67 93.3(6) . . . . ?
Rh1 C65 C66 C67 12.1(5) . . . . ?
C61 C60 C67 C66 -40.7(7) . . . . ?
Rh1 C60 C67 C66 40.3(5) . . . . ?
C65 C66 C67 C60 -35.0(6) . . . . ?
C1I* C1H C1I C1J 1.4(8) . . . . ?
C1G C1H C1I C1J -178.1(5) . . . . ?
C1C N6 C1D C1E 125.8(5) . . . . ?
C1A N6 C1D C1E -52.5(6) . . . . ?
C1F C1E C1D N6 -131.5(6) . . . . ?
N7 C1E C1D N6 51.2(6) . . . . ?
C60 C61 C62 C63 95.4(6) . . . . ?
Rh1 C61 C62 C63 14.3(5) . . . . ?
C64 C63 C62 C61 -34.9(6) . . . . ?
C1H C1I C1J C1K -1.5(9) . . . . ?
C1I C1J C1K C1J* 2.1(10) . . . . ?
N8 N9 C1G C1H -130.6(5) . . . . ?
C1F N9 C1G C1H 48.4(8) . . . . ?
C1I C1H C1G N9 -96.0(6) . . . . ?
C1I* C1H C1G N9 84.5(7) . . . . ?
C1J C1K C1J* C1I* -2.5(10) . . . . ?
C1H C1I* C1J* C1K 2.5(9) . . . . ?
C37 C36 C41 C40 0.7(7) . . . . ?
B1 C36 C41 C40 176.2(4) . . . . ?
C41 C36 C37 C38 -1.4(7) . . . . ?
B1 C36 C37 C38 -176.7(5) . . . . ?
C52 C53 C48 C49 -0.3(7) . . . . ?
C52 C53 C48 B1 179.4(4) . . . . ?
C43 C42 C47 C46 -0.1(7) . . . . ?
B1 C42 C47 C46 -175.4(5) . . . . ?
C38 C39 C40 C41 0.2(8) . . . . ?
C36 C41 C40 C39 -0.2(8) . . . . ?
C53 C48 C49 C50 1.3(7) . . . . ?
B1 C48 C49 C50 -178.4(4) . . . . ?
C48 C53 C52 C51 -1.0(7) . . . . ?
C40 C39 C38 C37 -0.9(8) . . . . ?
C36 C37 C38 C39 1.5(8) . . . . ?
C32 C31 C30 C35 1.4(7) . . . . ?
C32 C31 C30 B1 179.2(5) . . . . ?
C47 C42 C43 C44 -0.1(7) . . . . ?
B1 C42 C43 C44 175.5(5) . . . . ?
C35 C34 C33 C32 0.5(8) . . . . ?
C34 C33 C32 C31 -0.9(8) . . . . ?
C30 C31 C32 C33 -0.1(8) . . . . ?
C42 C43 C44 C45 0.5(9) . . . . ?
C53 C52 C51 C50 1.3(7) . . . . ?
C33 C34 C35 C30 1.0(8) . . . . ?
C31 C30 C35 C34 -1.8(7) . . . . ?
B1 C30 C35 C34 -179.7(4) . . . . ?
C52 C51 C50 C49 -0.3(7) . . . . ?
C48 C49 C50 C51 -1.1(7) . . . . ?
C43 C44 C45 C46 -0.7(8) . . . . ?
C44 C45 C46 C47 0.5(8) . . . . ?
C42 C47 C46 C45 -0.2(8) . . . . ?
C47 C42 B1 C48 98.3(5) . . . . ?
C43 C42 B1 C48 -76.9(6) . . . . ?
C47 C42 B1 C30 -139.9(5) . . . . ?
C43 C42 B1 C30 45.0(6) . . . . ?
C47 C42 B1 C36 -21.9(7) . . . . ?
C43 C42 B1 C36 163.0(4) . . . . ?
C49 C48 B1 C42 174.8(4) . . . . ?
C53 C48 B1 C42 -4.8(6) . . . . ?
C49 C48 B1 C30 55.4(6) . . . . ?
C53 C48 B1 C30 -124.3(5) . . . . ?
C49 C48 B1 C36 -65.2(6) . . . . ?
C53 C48 B1 C36 115.2(5) . . . . ?
C31 C30 B1 C42 -128.3(5) . . . . ?
C35 C30 B1 C42 49.4(6) . . . . ?
C31 C30 B1 C48 -7.9(6) . . . . ?
C35 C30 B1 C48 169.8(4) . . . . ?
C31 C30 B1 C36 113.3(5) . . . . ?
C35 C30 B1 C36 -69.0(6) . . . . ?
C37 C36 B1 C42 126.5(5) . . . . ?
C41 C36 B1 C42 -48.5(6) . . . . ?
C37 C36 B1 C48 6.4(7) . . . . ?
C41 C36 B1 C48 -168.6(4) . . . . ?
C37 C36 B1 C30 -116.1(5) . . . . ?
C41 C36 B1 C30 68.9(6) . . . . ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.116

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_RINTA01_Mark9_renamed       
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Crystals diffracted weakly at higher resolution, as a result 
increasing the overall Rint value.   
;
# end Validation Reply Form
