# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ic17174
_database_code_depnum_ccdc_archive 'CCDC 2033104'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 Cl2 Ag2 N14 O6 Rh2'
_chemical_formula_weight         1226.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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        P21/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                   14.8400(3)
_cell_length_b                   16.9282(4)
_cell_length_c                   16.3244(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.1754(12)
_cell_angle_gamma                90
_cell_volume                     4077.13(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9304
_cell_measurement_theta_min      1.38
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            dark-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_F_000             2408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.810
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8691
_exptl_absorpt_correction_T_max  0.8992
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150K
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21338
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.738
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9304
_reflns_number_gt                6695
_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       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0264P)²+2.1498P] 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         9304
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
Ag1 Ag 0.55140(2) 0.05147(2) 0.89133(2) 0.02832(8) Uani 1 1 d . . . . .
Ag2 Ag 0.93067(2) -0.00687(2) 0.61639(2) 0.02512(8) Uani 1 1 d . . . . .
Rh1 Rh 0.67666(2) 0.02772(2) 0.79307(2) 0.02072(8) Uani 1 1 d . . . . .
Rh2 Rh 0.79497(2) 0.00830(2) 0.70872(2) 0.01916(8) Uani 1 1 d . . . . .
O1 O 0.43139(19) 0.06601(17) 0.97310(18) 0.0413(8) Uani 1 1 d . . . . .
O2 O 0.4518(2) 0.18931(19) 0.9496(2) 0.0646(11) Uani 1 1 d . . . . .
O3 O 0.3172(2) 0.1454(2) 0.9528(2) 0.0622(10) Uani 1 1 d . . . . .
O4 O 1.05676(18) -0.06140(17) 0.53725(18) 0.0372(7) Uani 1 1 d . . . . .
O5 O 1.0234(2) -0.1468(2) 0.6277(2) 0.0687(12) Uani 1 1 d . . . . .
O6 O 1.0707(2) -0.18738(18) 0.5146(2) 0.0529(9) Uani 1 1 d . . . . .
N1 N 0.4705(2) 0.03429(19) 0.7704(2) 0.0259(7) Uani 1 1 d . . . . .
N2 N 0.59074(18) 0.05211(18) 0.69210(18) 0.0215(7) Uani 1 1 d . . . . .
N3 N 0.71714(19) 0.07890(17) 0.62419(18) 0.0202(7) Uani 1 1 d . . . . .
N4 N 0.6749(2) 0.07107(19) 0.97266(18) 0.0257(7) Uani 1 1 d . . . . .
N5 N 0.7672(2) 0.00256(19) 0.89217(19) 0.0242(7) Uani 1 1 d . . . . .
N6 N 0.85598(19) -0.06107(18) 0.80326(18) 0.0223(7) Uani 1 1 d . . . . .
N7 N 0.82357(19) -0.08465(18) 0.55603(19) 0.0236(7) Uani 1 1 d . . . . .
N8 N 0.73119(19) -0.08932(18) 0.66201(19) 0.0228(7) Uani 1 1 d . . . . .
N9 N 0.64675(19) -0.09031(18) 0.77418(19) 0.0224(7) Uani 1 1 d . . . . .
N10 N 0.99255(19) 0.06904(19) 0.71594(19) 0.0243(7) Uani 1 1 d . . . . .
N11 N 0.85562(19) 0.10681(18) 0.75996(18) 0.0215(7) Uani 1 1 d . . . . .
N12 N 0.71512(19) 0.14459(18) 0.79751(18) 0.0218(7) Uani 1 1 d . . . . .
N13 N 0.3988(2) 0.1349(2) 0.9585(2) 0.0345(8) Uani 1 1 d . . . . .
N14 N 1.0510(2) -0.1329(2) 0.5598(2) 0.0363(9) Uani 1 1 d . . . . .
C1 C 0.3824(3) 0.0161(2) 0.7765(3) 0.0313(10) Uani 1 1 d . . . . .
H1 H 0.361918 0.015141 0.829624 0.038 Uiso 1 1 calc R U . . .
C2 C 0.3221(3) -0.0009(2) 0.7101(3) 0.0342(10) Uani 1 1 d . . . . .
H2A H 0.260546 -0.011808 0.716950 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3519(3) -0.0022(2) 0.6314(3) 0.0352(10) Uani 1 1 d . . . . .
H3A H 0.311411 -0.014677 0.584095 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4407(2) 0.0151(2) 0.6245(3) 0.0292(9) Uani 1 1 d . . . . .
H4 H 0.462455 0.013341 0.571834 0.035 Uiso 1 1 calc R U . . .
C5 C 0.5005(2) 0.0353(2) 0.6941(2) 0.0235(8) Uani 1 1 d . . . . .
C6 C 0.6257(2) 0.0873(2) 0.6267(2) 0.0215(8) Uani 1 1 d . . . . .
C7 C 0.5767(3) 0.1369(2) 0.5690(2) 0.0277(9) Uani 1 1 d . . . . .
H7 H 0.512727 0.140848 0.568298 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6201(3) 0.1798(2) 0.5137(2) 0.0297(9) Uani 1 1 d . . . . .
H8 H 0.586613 0.213639 0.475246 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7132(3) 0.1731(2) 0.5145(2) 0.0290(9) Uani 1 1 d . . . . .
H9 H 0.744777 0.202789 0.477279 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7585(3) 0.1227(2) 0.5702(2) 0.0254(9) Uani 1 1 d . . . . .
H10 H 0.822414 0.118416 0.570798 0.030 Uiso 1 1 calc R U . . .
C11 C 0.6629(3) 0.1142(2) 1.0404(2) 0.0342(10) Uani 1 1 d . . . . .
H11 H 0.604172 0.134751 1.045541 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7306(3) 0.1297(3) 1.1019(3) 0.0444(12) Uani 1 1 d . . . . .
H12 H 0.719058 0.159457 1.149071 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8166(3) 0.1009(3) 1.0936(3) 0.0431(12) Uani 1 1 d . . . . .
H13 H 0.865187 0.111276 1.135017 0.052 Uiso 1 1 calc R U . . .
C14 C 0.8315(3) 0.0573(3) 1.0251(3) 0.0349(10) Uani 1 1 d . . . . .
H14 H 0.890393 0.037736 1.018911 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7590(3) 0.0419(2) 0.9644(2) 0.0251(9) Uani 1 1 d . . . . .
C16 C 0.8333(2) -0.0515(2) 0.8820(2) 0.0230(8) Uani 1 1 d . . . . .
C17 C 0.8722(3) -0.1017(2) 0.9449(3) 0.0326(10) Uani 1 1 d . . . . .
H17 H 0.858617 -0.093997 0.999928 0.039 Uiso 1 1 calc R U . . .
C18 C 0.9293(3) -0.1615(3) 0.9276(3) 0.0359(10) Uani 1 1 d . . . . .
H18 H 0.955387 -0.195227 0.970184 0.043 Uiso 1 1 calc R U . . .
C19 C 0.9488(3) -0.1723(2) 0.8464(3) 0.0341(10) Uani 1 1 d . . . . .
H19 H 0.987787 -0.213747 0.832935 0.041 Uiso 1 1 calc R U . . .
C20 C 0.9105(2) -0.1219(2) 0.7865(3) 0.0285(9) Uani 1 1 d . . . . .
H20 H 0.922750 -0.130016 0.731166 0.034 Uiso 1 1 calc R U . . .
C21 C 0.8427(3) -0.1078(2) 0.4805(2) 0.0263(9) Uani 1 1 d . . . . .
H21 H 0.896123 -0.087662 0.460918 0.032 Uiso 1 1 calc R U . . .
C22 C 0.7900(3) -0.1583(2) 0.4306(3) 0.0340(10) Uani 1 1 d . . . . .
H22 H 0.808235 -0.175444 0.379399 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7097(3) -0.1836(3) 0.4569(2) 0.0352(10) Uani 1 1 d . . . . .
H23 H 0.670318 -0.217253 0.422980 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6867(3) -0.1601(2) 0.5322(2) 0.0302(9) Uani 1 1 d . . . . .
H24 H 0.630344 -0.175814 0.549594 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7462(2) -0.1128(2) 0.5838(2) 0.0243(9) Uani 1 1 d . . . . .
C26 C 0.6766(2) -0.1308(2) 0.7098(2) 0.0245(9) Uani 1 1 d . . . . .
C27 C 0.6559(3) -0.2121(2) 0.7009(2) 0.0296(9) Uani 1 1 d . . . . .
H27 H 0.681341 -0.242238 0.659997 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5994(3) -0.2475(2) 0.7508(3) 0.0328(10) Uani 1 1 d . . . . .
H28 H 0.583371 -0.301492 0.742444 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5655(3) -0.2052(2) 0.8134(3) 0.0321(10) Uani 1 1 d . . . . .
H29 H 0.524407 -0.228438 0.847181 0.038 Uiso 1 1 calc R U . . .
C30 C 0.5934(2) -0.1292(2) 0.8243(2) 0.0282(9) Uani 1 1 d . . . . .
H30 H 0.574550 -0.101089 0.869857 0.034 Uiso 1 1 calc R U . . .
C31 C 1.0844(2) 0.0690(2) 0.7248(2) 0.0290(9) Uani 1 1 d . . . . .
H31 H 1.114823 0.036958 0.688643 0.035 Uiso 1 1 calc R U . . .
C32 C 1.1358(3) 0.1127(3) 0.7830(2) 0.0325(10) Uani 1 1 d . . . . .
H32 H 1.200057 0.112506 0.785783 0.039 Uiso 1 1 calc R U . . .
C33 C 1.0917(3) 0.1573(2) 0.8377(2) 0.0305(10) Uani 1 1 d . . . . .
H33 H 1.125437 0.188152 0.878803 0.037 Uiso 1 1 calc R U . . .
C34 C 0.9982(2) 0.1562(2) 0.8318(2) 0.0257(9) Uani 1 1 d . . . . .
H34 H 0.967482 0.185062 0.870234 0.031 Uiso 1 1 calc R U . . .
C35 C 0.9484(2) 0.1128(2) 0.7692(2) 0.0222(8) Uani 1 1 d . . . . .
C36 C 0.8013(2) 0.1663(2) 0.7836(2) 0.0227(8) Uani 1 1 d . . . . .
C37 C 0.8252(2) 0.2467(2) 0.7891(2) 0.0249(9) Uani 1 1 d . . . . .
H37 H 0.885530 0.262183 0.782612 0.030 Uiso 1 1 calc R U . . .
C38 C 0.7630(3) 0.3024(2) 0.8036(2) 0.0287(9) Uani 1 1 d . . . . .
H38 H 0.780033 0.356466 0.807803 0.034 Uiso 1 1 calc R U . . .
C39 C 0.6740(3) 0.2802(2) 0.8123(2) 0.0292(9) Uani 1 1 d . . . . .
H39 H 0.629143 0.318513 0.820574 0.035 Uiso 1 1 calc R U . . .
C40 C 0.6536(2) 0.2017(2) 0.8086(2) 0.0266(9) Uani 1 1 d . . . . .
H40 H 0.592951 0.186222 0.813968 0.032 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
Ag1 N4 2.170(3) . ?
Ag1 N1 2.216(3) . ?
Ag1 O1 2.351(3) . ?
Ag1 Rh1 2.6137(4) . ?
Ag2 N10 2.194(3) . ?
Ag2 N7 2.212(3) . ?
Ag2 O4 2.558(3) . ?
Ag2 Rh2 2.6544(4) . ?
Rh1 N2 2.015(3) . ?
Rh1 N5 2.033(3) . ?
Rh1 N12 2.058(3) . ?
Rh1 N9 2.063(3) . ?
Rh1 Rh2 2.3679(4) . ?
Rh2 N8 2.013(3) . ?
Rh2 N11 2.032(3) . ?
Rh2 N6 2.069(3) . ?
Rh2 N3 2.079(3) . ?
O1 N13 1.275(4) . ?
O2 N13 1.230(4) . ?
O3 N13 1.218(4) . ?
O4 N14 1.270(4) . ?
O5 N14 1.244(4) . ?
O6 N14 1.236(4) . ?
N1 C1 1.358(4) . ?
N1 C5 1.367(5) . ?
N2 C6 1.371(4) . ?
N2 C5 1.373(4) . ?
N3 C10 1.350(4) . ?
N3 C6 1.370(4) . ?
N4 C11 1.353(5) . ?
N4 C15 1.363(5) . ?
N5 C16 1.365(5) . ?
N5 C15 1.370(5) . ?
N6 C20 1.356(5) . ?
N6 C16 1.372(4) . ?
N7 C21 1.352(4) . ?
N7 C25 1.365(5) . ?
N8 C26 1.377(4) . ?
N8 C25 1.379(4) . ?
N9 C30 1.367(4) . ?
N9 C26 1.368(5) . ?
N10 C31 1.356(4) . ?
N10 C35 1.362(4) . ?
N11 C36 1.372(4) . ?
N11 C35 1.372(4) . ?
N12 C40 1.356(4) . ?
N12 C36 1.373(4) . ?
C1 C2 1.360(5) . ?
C2 C3 1.404(6) . ?
C3 C4 1.366(5) . ?
C4 C5 1.407(5) . ?
C6 C7 1.406(5) . ?
C7 C8 1.372(5) . ?
C8 C9 1.385(5) . ?
C9 C10 1.369(5) . ?
C11 C12 1.368(6) . ?
C12 C13 1.387(6) . ?
C13 C14 1.378(6) . ?
C14 C15 1.406(5) . ?
C16 C17 1.409(5) . ?
C17 C18 1.370(6) . ?
C18 C19 1.398(6) . ?
C19 C20 1.374(5) . ?
C21 C22 1.368(5) . ?
C22 C23 1.379(5) . ?
C23 C24 1.369(5) . ?
C24 C25 1.402(5) . ?
C26 C27 1.413(5) . ?
C27 C28 1.369(5) . ?
C28 C29 1.386(6) . ?
C29 C30 1.358(5) . ?
C31 C32 1.369(5) . ?
C32 C33 1.385(5) . ?
C33 C34 1.380(5) . ?
C34 C35 1.403(5) . ?
C36 C37 1.406(5) . ?
C37 C38 1.358(5) . ?
C38 C39 1.394(5) . ?
C39 C40 1.362(5) . ?

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
N4 Ag1 N1 154.93(11) . . ?
N4 Ag1 O1 106.15(11) . . ?
N1 Ag1 O1 98.57(11) . . ?
N4 Ag1 Rh1 77.84(8) . . ?
N1 Ag1 Rh1 77.63(8) . . ?
O1 Ag1 Rh1 175.48(8) . . ?
N10 Ag2 N7 154.41(11) . . ?
N10 Ag2 O4 108.35(10) . . ?
N7 Ag2 O4 95.15(10) . . ?
N10 Ag2 Rh2 78.78(8) . . ?
N7 Ag2 Rh2 75.99(8) . . ?
O4 Ag2 Rh2 164.28(7) . . ?
N2 Rh1 N5 177.83(12) . . ?
N2 Rh1 N12 88.88(12) . . ?
N5 Rh1 N12 90.94(12) . . ?
N2 Rh1 N9 88.23(12) . . ?
N5 Rh1 N9 91.67(12) . . ?
N12 Rh1 N9 172.20(12) . . ?
N2 Rh1 Rh2 89.79(8) . . ?
N5 Rh1 Rh2 88.05(9) . . ?
N12 Rh1 Rh2 86.20(8) . . ?
N9 Rh1 Rh2 86.54(8) . . ?
N2 Rh1 Ag1 92.37(8) . . ?
N5 Rh1 Ag1 89.80(9) . . ?
N12 Rh1 Ag1 92.49(8) . . ?
N9 Rh1 Ag1 94.87(8) . . ?
Rh2 Rh1 Ag1 177.459(16) . . ?
N8 Rh2 N11 177.43(12) . . ?
N8 Rh2 N6 88.10(12) . . ?
N11 Rh2 N6 91.14(12) . . ?
N8 Rh2 N3 90.89(12) . . ?
N11 Rh2 N3 89.50(11) . . ?
N6 Rh2 N3 171.34(11) . . ?
N8 Rh2 Rh1 89.22(8) . . ?
N11 Rh2 Rh1 88.28(8) . . ?
N6 Rh2 Rh1 86.41(8) . . ?
N3 Rh2 Rh1 84.98(8) . . ?
N8 Rh2 Ag2 93.44(8) . . ?
N11 Rh2 Ag2 89.06(8) . . ?
N6 Rh2 Ag2 94.06(8) . . ?
N3 Rh2 Ag2 94.58(8) . . ?
Rh1 Rh2 Ag2 177.309(16) . . ?
N13 O1 Ag1 106.5(2) . . ?
N14 O4 Ag2 97.0(2) . . ?
C1 N1 C5 118.7(3) . . ?
C1 N1 Ag1 113.5(3) . . ?
C5 N1 Ag1 127.7(2) . . ?
C6 N2 C5 124.0(3) . . ?
C6 N2 Rh1 117.8(2) . . ?
C5 N2 Rh1 118.1(2) . . ?
C10 N3 C6 119.0(3) . . ?
C10 N3 Rh2 119.4(2) . . ?
C6 N3 Rh2 121.4(2) . . ?
C11 N4 C15 118.7(3) . . ?
C11 N4 Ag1 113.9(3) . . ?
C15 N4 Ag1 127.3(2) . . ?
C16 N5 C15 124.2(3) . . ?
C16 N5 Rh1 117.7(2) . . ?
C15 N5 Rh1 118.1(2) . . ?
C20 N6 C16 119.4(3) . . ?
C20 N6 Rh2 120.2(3) . . ?
C16 N6 Rh2 120.0(2) . . ?
C21 N7 C25 117.9(3) . . ?
C21 N7 Ag2 111.6(2) . . ?
C25 N7 Ag2 130.6(3) . . ?
C26 N8 C25 122.8(3) . . ?
C26 N8 Rh2 119.1(2) . . ?
C25 N8 Rh2 118.2(2) . . ?
C30 N9 C26 118.3(3) . . ?
C30 N9 Rh1 120.4(3) . . ?
C26 N9 Rh1 121.2(2) . . ?
C31 N10 C35 118.7(3) . . ?
C31 N10 Ag2 114.5(2) . . ?
C35 N10 Ag2 126.8(2) . . ?
C36 N11 C35 121.9(3) . . ?
C36 N11 Rh2 118.1(2) . . ?
C35 N11 Rh2 120.0(2) . . ?
C40 N12 C36 118.9(3) . . ?
C40 N12 Rh1 120.1(2) . . ?
C36 N12 Rh1 120.8(2) . . ?
O3 N13 O2 121.6(4) . . ?
O3 N13 O1 120.1(4) . . ?
O2 N13 O1 118.2(3) . . ?
O6 N14 O5 120.8(4) . . ?
O6 N14 O4 120.7(4) . . ?
O5 N14 O4 118.5(4) . . ?
N1 C1 C2 123.1(4) . . ?
C1 C2 C3 119.1(4) . . ?
C4 C3 C2 118.3(4) . . ?
C3 C4 C5 121.0(4) . . ?
N1 C5 N2 116.0(3) . . ?
N1 C5 C4 119.6(3) . . ?
N2 C5 C4 124.3(3) . . ?
N3 C6 N2 115.9(3) . . ?
N3 C6 C7 119.0(3) . . ?
N2 C6 C7 124.7(3) . . ?
C8 C7 C6 120.8(3) . . ?
C7 C8 C9 119.3(4) . . ?
C10 C9 C8 118.4(4) . . ?
N3 C10 C9 123.4(3) . . ?
N4 C11 C12 123.6(4) . . ?
C11 C12 C13 118.1(4) . . ?
C14 C13 C12 119.9(4) . . ?
C13 C14 C15 119.6(4) . . ?
N4 C15 N5 115.3(3) . . ?
N4 C15 C14 120.1(3) . . ?
N5 C15 C14 124.4(4) . . ?
N5 C16 N6 116.5(3) . . ?
N5 C16 C17 124.0(3) . . ?
N6 C16 C17 119.3(3) . . ?
C18 C17 C16 120.6(4) . . ?
C17 C18 C19 119.3(4) . . ?
C20 C19 C18 118.8(4) . . ?
N6 C20 C19 122.5(4) . . ?
N7 C21 C22 124.3(4) . . ?
C21 C22 C23 117.7(4) . . ?
C24 C23 C22 119.8(4) . . ?
C23 C24 C25 120.2(4) . . ?
N7 C25 N8 115.6(3) . . ?
N7 C25 C24 119.9(3) . . ?
N8 C25 C24 124.5(3) . . ?
N9 C26 N8 116.0(3) . . ?
N9 C26 C27 118.9(3) . . ?
N8 C26 C27 124.9(4) . . ?
C28 C27 C26 120.4(4) . . ?
C27 C28 C29 120.4(4) . . ?
C30 C29 C28 117.1(4) . . ?
C29 C30 N9 124.5(4) . . ?
N10 C31 C32 123.5(4) . . ?
C31 C32 C33 118.4(4) . . ?
C34 C33 C32 119.3(4) . . ?
C33 C34 C35 120.3(4) . . ?
N10 C35 N11 115.8(3) . . ?
N10 C35 C34 119.8(3) . . ?
N11 C35 C34 124.2(3) . . ?
N11 C36 N12 115.8(3) . . ?
N11 C36 C37 125.2(3) . . ?
N12 C36 C37 118.8(3) . . ?
C38 C37 C36 120.7(3) . . ?
C37 C38 C39 119.9(4) . . ?
C40 C39 C38 117.9(4) . . ?
N12 C40 C39 123.4(4) . . ?

_refine_diff_density_max         0.707
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.125


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_ic19845
_database_code_depnum_ccdc_archive 'CCDC 2033109'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H36 Cl6 F6 N12 P Rh2 Ru'
_chemical_formula_weight         1373.39

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Ru Ru -1.2594 0.8363 '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/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                   11.4541(4)
_cell_length_b                   21.2908(6)
_cell_length_c                   20.3660(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.0367(9)
_cell_angle_gamma                90
_cell_volume                     4959.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21161
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      29.98

_exptl_crystal_description       needle
_exptl_crystal_colour            dark-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             2708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    1.383
_shelx_estimated_absorpt_T_min   0.728
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6847
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40306
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         29.987
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14416
_reflns_number_gt                11433
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0369P)²+19.2647P] 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         14416
_refine_ls_number_parameters     654
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.133
_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 0.1737(6) 0.2172(3) 0.1651(3) 0.0141(4) Uani 0.591(13) 1 d . U P A 1
Ru1 Ru 0.2210(5) 0.2990(3) 0.3797(3) 0.0139(4) Uani 0.591(13) 1 d . . P A 1
Rh1' Rh 0.2389(5) 0.3016(4) 0.3768(4) 0.0139(4) Uani 0.409(13) 1 d . . P A 2
Ru1' Ru 0.1793(9) 0.2251(3) 0.1633(5) 0.0141(4) Uani 0.409(13) 1 d . . P A 2
Rh2 Rh 0.20074(3) 0.24975(2) 0.27609(2) 0.01777(7) Uani 1 1 d . . . . .
Cl1 Cl 0.15103(9) 0.17864(5) 0.05454(5) 0.0286(2) Uani 1 1 d . . . . .
Cl2 Cl 0.24419(11) 0.34101(5) 0.48827(5) 0.0349(2) Uani 1 1 d . . . . .
N1 N 0.3495(3) 0.18690(14) 0.18053(15) 0.0189(6) Uani 1 1 d . . . . .
N2 N 0.3300(3) 0.18975(15) 0.29359(15) 0.0210(6) Uani 1 1 d . . . . .
N3 N 0.3122(3) 0.21307(15) 0.40422(15) 0.0210(6) Uani 1 1 d . . . . .
N4 N 0.0068(3) 0.25427(15) 0.16610(15) 0.0199(6) Uani 1 1 d . . . . .
N5 N 0.0717(3) 0.31461(14) 0.25630(15) 0.0201(6) Uani 1 1 d . . . . .
N6 N 0.1486(3) 0.37893(14) 0.33990(15) 0.0203(6) Uani 1 1 d . . . . .
N7 N 0.1112(3) 0.13654(14) 0.20769(15) 0.0196(6) Uani 1 1 d . . . . .
N8 N 0.0830(3) 0.18996(14) 0.30514(15) 0.0203(6) Uani 1 1 d . . . . .
N9 N 0.0579(3) 0.26062(15) 0.39013(15) 0.0213(6) Uani 1 1 d . . . . .
N10 N 0.2325(3) 0.30724(15) 0.13675(15) 0.0213(6) Uani 1 1 d . . . . .
N11 N 0.3153(3) 0.31630(14) 0.24314(15) 0.0192(6) Uani 1 1 d . . . . .
N12 N 0.3875(3) 0.33254(15) 0.35116(15) 0.0207(6) Uani 1 1 d . . . . .
C1 C 0.4158(4) 0.17751(19) 0.1285(2) 0.0243(8) Uani 1 1 d . . . . .
H1 H 0.381558 0.185153 0.085725 0.029 Uiso 1 1 calc R U . . .
C2 C 0.5296(4) 0.1576(2) 0.1339(2) 0.0276(9) Uani 1 1 d . . . . .
H2 H 0.572906 0.151165 0.095939 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5802(4) 0.1470(2) 0.1968(2) 0.0278(9) Uani 1 1 d . . . . .
H3 H 0.659042 0.133293 0.202160 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5162(4) 0.15647(18) 0.2506(2) 0.0243(8) Uani 1 1 d . . . . .
H4 H 0.550770 0.149844 0.293518 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3990(3) 0.17603(16) 0.24242(18) 0.0186(7) Uani 1 1 d . . . . .
C6 C 0.3510(3) 0.17224(18) 0.35844(18) 0.0209(7) Uani 1 1 d . . . . .
C7 C 0.4011(4) 0.1145(2) 0.3778(2) 0.0294(9) Uani 1 1 d . . . . .
H7 H 0.423628 0.085376 0.345390 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4175(4) 0.0999(2) 0.4432(2) 0.0326(10) Uani 1 1 d . . . . .
H8 H 0.453796 0.061479 0.456565 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3806(5) 0.1418(2) 0.4894(2) 0.0358(10) Uani 1 1 d . . . . .
H9 H 0.392308 0.133098 0.535050 0.043 Uiso 1 1 calc R U . . .
C10 C 0.3268(4) 0.1962(2) 0.46860(19) 0.0286(9) Uani 1 1 d . . . . .
H10 H 0.298073 0.223714 0.500783 0.034 Uiso 1 1 calc R U . . .
C11 C -0.0817(4) 0.22991(19) 0.12739(19) 0.0240(8) Uani 1 1 d . . . . .
H11 H -0.063300 0.200033 0.094879 0.029 Uiso 1 1 calc R U . . .
C12 C -0.1962(4) 0.2461(2) 0.1327(2) 0.0303(9) Uani 1 1 d . . . . .
H12 H -0.255597 0.228852 0.103803 0.036 Uiso 1 1 calc R U . . .
C13 C -0.2241(4) 0.2888(2) 0.1818(2) 0.0361(10) Uani 1 1 d . . . . .
H13 H -0.303107 0.300473 0.187163 0.043 Uiso 1 1 calc R U . . .
C14 C -0.1358(4) 0.3135(2) 0.2219(2) 0.0317(9) Uani 1 1 d . . . . .
H14 H -0.153822 0.342441 0.255309 0.038 Uiso 1 1 calc R U . . .
C15 C -0.0194(4) 0.29635(18) 0.21399(18) 0.0215(7) Uani 1 1 d . . . . .
C16 C 0.0778(4) 0.37271(18) 0.28405(18) 0.0224(8) Uani 1 1 d . . . . .
C17 C 0.0242(4) 0.4264(2) 0.2560(2) 0.0341(10) Uani 1 1 d . . . . .
H17 H -0.025280 0.422582 0.217292 0.041 Uiso 1 1 calc R U . . .
C18 C 0.0425(5) 0.4842(2) 0.2841(2) 0.0379(11) Uani 1 1 d . . . . .
H18 H 0.004272 0.520216 0.265637 0.046 Uiso 1 1 calc R U . . .
C19 C 0.1175(4) 0.4901(2) 0.3398(2) 0.0340(10) Uani 1 1 d . . . . .
H19 H 0.132787 0.529993 0.359334 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1687(4) 0.43670(19) 0.3659(2) 0.0268(8) Uani 1 1 d . . . . .
H20 H 0.220350 0.440446 0.403795 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1063(4) 0.08244(19) 0.1725(2) 0.0277(9) Uani 1 1 d . . . . .
H21 H 0.140452 0.081878 0.130997 0.033 Uiso 1 1 calc R U . . .
C22 C 0.0549(4) 0.0286(2) 0.1937(2) 0.0330(10) Uani 1 1 d . . . . .
H22 H 0.053725 -0.008373 0.167497 0.040 Uiso 1 1 calc R U . . .
C23 C 0.0045(4) 0.02910(19) 0.2541(2) 0.0314(9) Uani 1 1 d . . . . .
H23 H -0.035014 -0.007025 0.268963 0.038 Uiso 1 1 calc R U . . .
C24 C 0.0121(4) 0.08234(18) 0.2923(2) 0.0273(9) Uani 1 1 d . . . . .
H24 H -0.019005 0.082522 0.334602 0.033 Uiso 1 1 calc R U . . .
C25 C 0.0661(3) 0.13650(17) 0.26864(18) 0.0212(7) Uani 1 1 d . . . . .
C26 C 0.0106(4) 0.21352(17) 0.35149(18) 0.0211(7) Uani 1 1 d . . . . .
C27 C -0.1063(4) 0.19521(19) 0.3566(2) 0.0278(8) Uani 1 1 d . . . . .
H27 H -0.138137 0.162390 0.329564 0.033 Uiso 1 1 calc R U . . .
C28 C -0.1746(4) 0.2248(2) 0.4006(2) 0.0325(9) Uani 1 1 d . . . . .
H28 H -0.253444 0.212151 0.404624 0.039 Uiso 1 1 calc R U . . .
C29 C -0.1275(4) 0.2731(2) 0.4390(2) 0.0335(10) Uani 1 1 d . . . . .
H29 H -0.173862 0.294534 0.469182 0.040 Uiso 1 1 calc R U . . .
C30 C -0.0129(4) 0.2894(2) 0.4327(2) 0.0278(9) Uani 1 1 d . . . . .
H30 H 0.018848 0.322458 0.459393 0.033 Uiso 1 1 calc R U . . .
C31 C 0.1984(4) 0.3331(2) 0.0780(2) 0.0311(9) Uani 1 1 d . . . . .
H31 H 0.157954 0.307390 0.046135 0.037 Uiso 1 1 calc R U . . .
C32 C 0.2193(5) 0.3941(3) 0.0623(2) 0.0436(13) Uani 1 1 d . . . . .
H32 H 0.195896 0.410290 0.020151 0.052 Uiso 1 1 calc R U . . .
C33 C 0.2758(5) 0.4323(2) 0.1095(3) 0.0417(12) Uani 1 1 d . . . . .
H33 H 0.290156 0.475216 0.100117 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3107(4) 0.40750(19) 0.1700(2) 0.0297(9) Uani 1 1 d . . . . .
H34 H 0.348378 0.433476 0.202565 0.036 Uiso 1 1 calc R U . . .
C35 C 0.2905(3) 0.34339(17) 0.18330(19) 0.0211(7) Uani 1 1 d . . . . .
C36 C 0.4041(3) 0.33776(16) 0.28543(18) 0.0192(7) Uani 1 1 d . . . . .
C37 C 0.5112(4) 0.36080(18) 0.2641(2) 0.0243(8) Uani 1 1 d . . . . .
H37 H 0.522497 0.365702 0.218510 0.029 Uiso 1 1 calc R U . . .
C38 C 0.5995(4) 0.3761(2) 0.3100(2) 0.0299(9) Uani 1 1 d . . . . .
H38 H 0.671470 0.392340 0.296179 0.036 Uiso 1 1 calc R U . . .
C39 C 0.5829(4) 0.3678(2) 0.3770(2) 0.0316(9) Uani 1 1 d . . . . .
H39 H 0.643582 0.377370 0.409010 0.038 Uiso 1 1 calc R U . . .
C40 C 0.4777(4) 0.34555(19) 0.3953(2) 0.0272(8) Uani 1 1 d . . . . .
H40 H 0.466934 0.338886 0.440687 0.033 Uiso 1 1 calc R U . . .
P1 P 0.28706(12) -0.01276(7) 0.62851(7) 0.0424(3) Uani 1 1 d D . . . .
F1 F 0.3023(3) 0.00464(16) 0.55432(16) 0.0584(9) Uani 1 1 d D . . . .
F2 F 0.4237(3) -0.00815(16) 0.64352(19) 0.0574(9) Uani 1 1 d D . . . .
F3 F 0.3051(4) -0.08505(16) 0.6095(2) 0.0872(15) Uani 1 1 d D . . . .
F4 F 0.2721(5) -0.0337(3) 0.7014(2) 0.1140(17) Uani 1 1 d D U . . .
F5 F 0.1503(3) -0.0175(2) 0.6134(2) 0.0793(12) Uani 1 1 d D U . . .
F6 F 0.2742(4) 0.0589(2) 0.6453(2) 0.0922(14) Uani 1 1 d D U . . .
C41 C 0.0265(10) 0.0996(4) 0.5316(5) 0.080(3) Uani 0.733(2) 1 d D U P B 1
H41A H 0.063702 0.070687 0.564539 0.096 Uiso 0.733(2) 1 calc R U P B 1
H41B H -0.055503 0.085658 0.523397 0.096 Uiso 0.733(2) 1 calc R U P B 1
Cl3 Cl 0.0974(2) 0.09202(11) 0.45946(11) 0.0623(6) Uani 0.733(2) 1 d D . P B 1
C41' C 0.088(2) 0.1038(8) 0.5491(10) 0.080(3) Uani 0.267(2) 1 d D . P B 2
H41C H 0.077335 0.073684 0.585462 0.096 Uiso 0.267(2) 1 calc R U P B 2
H41D H 0.171941 0.108186 0.541986 0.096 Uiso 0.267(2) 1 calc R U P B 2
Cl3' Cl 0.0098(7) 0.0792(3) 0.4767(3) 0.0623(6) Uani 0.267(2) 1 d D . P B 2
Cl4 Cl 0.02529(14) 0.17594(8) 0.56596(8) 0.0570(4) Uani 1 1 d D . . . .
C42 C -0.3501(10) 0.0118(4) 0.0592(4) 0.080(3) Uani 0.733(2) 1 d D . P B 1
H42A H -0.431491 0.018354 0.071888 0.096 Uiso 0.733(2) 1 calc R U P B 1
H42B H -0.330463 0.047245 0.030226 0.096 Uiso 0.733(2) 1 calc R U P B 1
Cl5 Cl -0.2601(4) 0.01591(19) 0.12892(19) 0.1221(12) Uani 0.733(2) 1 d D U P B
1
Cl6 Cl -0.3464(4) -0.05530(15) 0.0145(2) 0.1159(11) Uani 0.733(2) 1 d D U P B 1
C42' C -0.0766(11) 0.0278(10) 0.0413(11) 0.080(3) Uani 0.267(2) 1 d D . P B -2
H42C H -0.062895 0.024814 0.089644 0.096 Uiso 0.267(2) 1 calc R U P B -2
H42D H -0.083491 0.072563 0.028705 0.096 Uiso 0.267(2) 1 calc R U P B -2
Cl5' Cl 0.0366(10) -0.0092(5) 0.0005(6) 0.1221(12) Uani 0.267(2) 1 d D . P B -2
Cl6' Cl -0.1997(10) -0.0135(4) 0.0153(5) 0.1159(11) Uani 0.267(2) 1 d D . P B
-2


_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 N7 2.069(6) . ?
Rh1 N4 2.069(7) . ?
Rh1 N1 2.122(7) . ?
Rh1 N10 2.122(6) . ?
Rh1 Rh2 2.369(7) . ?
Rh1 Cl1 2.398(7) . ?
Ru1 N6 2.042(7) . ?
Ru1 N9 2.060(7) . ?
Ru1 N12 2.146(7) . ?
Ru1 N3 2.152(7) . ?
Ru1 Rh2 2.357(6) . ?
Ru1 Cl2 2.386(6) . ?
Rh1' N12 1.923(7) . ?
Rh1' N6 2.064(9) . ?
Rh1' N3 2.127(9) . ?
Rh1' N9 2.279(7) . ?
Rh1' Rh2 2.350(9) . ?
Rh1' Cl2 2.418(9) . ?
Ru1' N10 1.938(8) . ?
Ru1' N4 2.074(11) . ?
Ru1' N1 2.125(11) . ?
Ru1' N7 2.249(8) . ?
Ru1' Rh2 2.356(10) . ?
Ru1' Cl1 2.433(10) . ?
Rh2 N8 1.968(3) . ?
Rh2 N2 1.974(3) . ?
Rh2 N5 2.047(3) . ?
Rh2 N11 2.067(3) . ?
N1 C1 1.351(5) . ?
N1 C5 1.374(5) . ?
N2 C5 1.372(5) . ?
N2 C6 1.381(5) . ?
N3 C10 1.361(5) . ?
N3 C6 1.366(5) . ?
N4 C11 1.354(5) . ?
N4 C15 1.369(5) . ?
N5 C16 1.360(5) . ?
N5 C15 1.374(5) . ?
N6 C20 1.354(5) . ?
N6 C16 1.368(5) . ?
N7 C21 1.356(5) . ?
N7 C25 1.369(5) . ?
N8 C25 1.368(5) . ?
N8 C26 1.384(5) . ?
N9 C30 1.364(5) . ?
N9 C26 1.369(5) . ?
N10 C31 1.357(5) . ?
N10 C35 1.366(5) . ?
N11 C35 1.365(5) . ?
N11 C36 1.376(5) . ?
N12 C40 1.361(5) . ?
N12 C36 1.366(5) . ?
C1 C2 1.370(6) . ?
C2 C3 1.396(6) . ?
C3 C4 1.365(6) . ?
C4 C5 1.407(5) . ?
C6 C7 1.405(5) . ?
C7 C8 1.373(6) . ?
C8 C9 1.380(6) . ?
C9 C10 1.369(6) . ?
C11 C12 1.366(6) . ?
C12 C13 1.399(6) . ?
C13 C14 1.370(6) . ?
C14 C15 1.400(6) . ?
C16 C17 1.405(6) . ?
C17 C18 1.369(6) . ?
C18 C19 1.392(7) . ?
C19 C20 1.373(6) . ?
C21 C22 1.369(6) . ?
C22 C23 1.387(6) . ?
C23 C24 1.375(6) . ?
C24 C25 1.405(5) . ?
C26 C27 1.403(6) . ?
C27 C28 1.373(6) . ?
C28 C29 1.384(7) . ?
C29 C30 1.371(6) . ?
C31 C32 1.363(7) . ?
C32 C33 1.391(7) . ?
C33 C34 1.380(6) . ?
C34 C35 1.413(5) . ?
C36 C37 1.411(5) . ?
C37 C38 1.380(6) . ?
C38 C39 1.397(6) . ?
C39 C40 1.366(6) . ?
P1 F4 1.569(4) . ?
P1 F6 1.571(4) . ?
P1 F1 1.574(3) . ?
P1 F2 1.581(3) . ?
P1 F5 1.584(4) . ?
P1 F3 1.603(4) . ?
C41 Cl3 1.723(7) . ?
C41 Cl4 1.771(7) . ?
C41' Cl4 1.736(10) . ?
C41' Cl3' 1.761(10) . ?
C42 Cl6 1.697(7) . ?
C42 Cl5 1.713(7) . ?
C42' Cl6' 1.721(10) . ?
C42' Cl5' 1.762(10) . ?

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
N7 Rh1 N4 88.4(3) . . ?
N7 Rh1 N1 91.9(3) . . ?
N4 Rh1 N1 169.9(4) . . ?
N7 Rh1 N10 170.4(4) . . ?
N4 Rh1 N10 88.0(3) . . ?
N1 Rh1 N10 90.1(3) . . ?
N7 Rh1 Rh2 82.7(2) . . ?
N4 Rh1 Rh2 87.3(3) . . ?
N1 Rh1 Rh2 82.7(2) . . ?
N10 Rh1 Rh2 88.2(2) . . ?
N7 Rh1 Cl1 95.0(2) . . ?
N4 Rh1 Cl1 94.9(3) . . ?
N1 Rh1 Cl1 95.1(3) . . ?
N10 Rh1 Cl1 94.2(3) . . ?
Rh2 Rh1 Cl1 176.8(3) . . ?
N6 Ru1 N9 91.2(3) . . ?
N6 Ru1 N12 87.9(3) . . ?
N9 Ru1 N12 169.7(3) . . ?
N6 Ru1 N3 169.2(3) . . ?
N9 Ru1 N3 94.1(3) . . ?
N12 Ru1 N3 85.3(2) . . ?
N6 Ru1 Rh2 89.8(2) . . ?
N9 Ru1 Rh2 82.5(2) . . ?
N12 Ru1 Rh2 87.2(2) . . ?
N3 Ru1 Rh2 81.5(2) . . ?
N6 Ru1 Cl2 94.5(2) . . ?
N9 Ru1 Cl2 96.3(2) . . ?
N12 Ru1 Cl2 94.0(2) . . ?
N3 Ru1 Cl2 94.3(2) . . ?
Rh2 Ru1 Cl2 175.6(3) . . ?
N12 Rh1' N6 93.6(3) . . ?
N12 Rh1' N3 91.8(3) . . ?
N6 Rh1' N3 170.3(5) . . ?
N12 Rh1' N9 170.9(5) . . ?
N6 Rh1' N9 84.7(3) . . ?
N3 Rh1' N9 88.7(3) . . ?
N12 Rh1' Rh2 92.9(3) . . ?
N6 Rh1' Rh2 89.5(3) . . ?
N3 Rh1' Rh2 82.2(3) . . ?
N9 Rh1' Rh2 78.2(2) . . ?
N12 Rh1' Cl2 99.1(3) . . ?
N6 Rh1' Cl2 93.0(3) . . ?
N3 Rh1' Cl2 94.1(3) . . ?
N9 Rh1' Cl2 89.9(2) . . ?
Rh2 Rh1' Cl2 167.6(3) . . ?
N10 Ru1' N4 93.0(4) . . ?
N10 Ru1' N1 95.3(4) . . ?
N4 Ru1' N1 167.7(5) . . ?
N10 Ru1' N7 171.8(6) . . ?
N4 Ru1' N7 83.6(3) . . ?
N1 Ru1' N7 87.0(3) . . ?
N10 Ru1' Rh2 93.1(4) . . ?
N4 Ru1' Rh2 87.6(4) . . ?
N1 Ru1' Rh2 82.9(4) . . ?
N7 Ru1' Rh2 79.4(3) . . ?
N10 Ru1' Cl1 98.1(4) . . ?
N4 Ru1' Cl1 93.8(4) . . ?
N1 Ru1' Cl1 94.1(4) . . ?
N7 Ru1' Cl1 89.6(3) . . ?
Rh2 Ru1' Cl1 168.6(3) . . ?
N8 Rh2 N2 92.67(14) . . ?
N8 Rh2 N5 89.81(13) . . ?
N2 Rh2 N5 177.52(13) . . ?
N8 Rh2 N11 176.16(13) . . ?
N2 Rh2 N11 91.10(13) . . ?
N5 Rh2 N11 86.42(13) . . ?
N8 Rh2 Rh1' 98.08(18) . . ?
N2 Rh2 Rh1' 92.5(2) . . ?
N5 Rh2 Rh1' 87.3(2) . . ?
N11 Rh2 Rh1' 82.48(18) . . ?
N8 Rh2 Ru1' 96.4(2) . . ?
N2 Rh2 Ru1' 94.0(3) . . ?
N5 Rh2 Ru1' 85.5(3) . . ?
N11 Rh2 Ru1' 82.6(2) . . ?
Rh1' Rh2 Ru1' 163.8(3) . . ?
N8 Rh2 Ru1 93.16(17) . . ?
N2 Rh2 Ru1 95.10(17) . . ?
N5 Rh2 Ru1 84.95(17) . . ?
N11 Rh2 Ru1 87.23(16) . . ?
N8 Rh2 Rh1 92.32(17) . . ?
N2 Rh2 Rh1 92.40(18) . . ?
N5 Rh2 Rh1 87.30(18) . . ?
N11 Rh2 Rh1 86.79(17) . . ?
Ru1 Rh2 Rh1 170.5(2) . . ?
C1 N1 C5 118.2(3) . . ?
C1 N1 Rh1 119.8(3) . . ?
C5 N1 Rh1 122.0(3) . . ?
C1 N1 Ru1' 118.5(4) . . ?
C5 N1 Ru1' 123.1(4) . . ?
C5 N2 C6 126.2(3) . . ?
C5 N2 Rh2 117.2(2) . . ?
C6 N2 Rh2 116.0(2) . . ?
C10 N3 C6 117.6(3) . . ?
C10 N3 Rh1' 120.9(3) . . ?
C6 N3 Rh1' 121.5(3) . . ?
C10 N3 Ru1 118.7(3) . . ?
C6 N3 Ru1 123.6(3) . . ?
C11 N4 C15 118.6(3) . . ?
C11 N4 Rh1 120.8(3) . . ?
C15 N4 Rh1 119.6(3) . . ?
C11 N4 Ru1' 123.7(4) . . ?
C15 N4 Ru1' 117.4(4) . . ?
C16 N5 C15 122.6(3) . . ?
C16 N5 Rh2 120.7(3) . . ?
C15 N5 Rh2 116.7(2) . . ?
C20 N6 C16 119.6(3) . . ?
C20 N6 Ru1 123.0(3) . . ?
C16 N6 Ru1 117.4(3) . . ?
C20 N6 Rh1' 120.7(4) . . ?
C16 N6 Rh1' 119.3(3) . . ?
C21 N7 C25 118.1(3) . . ?
C21 N7 Rh1 119.3(3) . . ?
C25 N7 Rh1 122.4(3) . . ?
C21 N7 Ru1' 120.4(4) . . ?
C25 N7 Ru1' 121.3(3) . . ?
C25 N8 C26 126.9(3) . . ?
C25 N8 Rh2 117.0(2) . . ?
C26 N8 Rh2 114.6(2) . . ?
C30 N9 C26 117.6(4) . . ?
C30 N9 Ru1 117.4(3) . . ?
C26 N9 Ru1 124.4(3) . . ?
C30 N9 Rh1' 118.6(4) . . ?
C26 N9 Rh1' 123.2(3) . . ?
C31 N10 C35 119.4(3) . . ?
C31 N10 Ru1' 122.2(4) . . ?
C35 N10 Ru1' 117.6(4) . . ?
C31 N10 Rh1 121.7(3) . . ?
C35 N10 Rh1 118.0(3) . . ?
C35 N11 C36 122.1(3) . . ?
C35 N11 Rh2 118.3(3) . . ?
C36 N11 Rh2 119.0(2) . . ?
C40 N12 C36 119.4(3) . . ?
C40 N12 Rh1' 122.8(4) . . ?
C36 N12 Rh1' 117.7(4) . . ?
C40 N12 Ru1 122.9(3) . . ?
C36 N12 Ru1 117.7(3) . . ?
N1 C1 C2 123.7(4) . . ?
C1 C2 C3 118.1(4) . . ?
C4 C3 C2 119.9(4) . . ?
C3 C4 C5 119.8(4) . . ?
N2 C5 N1 115.7(3) . . ?
N2 C5 C4 123.8(3) . . ?
N1 C5 C4 120.3(3) . . ?
N3 C6 N2 115.8(3) . . ?
N3 C6 C7 120.6(3) . . ?
N2 C6 C7 123.5(4) . . ?
C8 C7 C6 120.2(4) . . ?
C7 C8 C9 119.0(4) . . ?
C10 C9 C8 119.1(4) . . ?
N3 C10 C9 123.5(4) . . ?
N4 C11 C12 123.3(4) . . ?
C11 C12 C13 118.5(4) . . ?
C14 C13 C12 119.0(4) . . ?
C13 C14 C15 120.6(4) . . ?
N4 C15 N5 116.3(3) . . ?
N4 C15 C14 119.9(4) . . ?
N5 C15 C14 123.5(4) . . ?
N5 C16 N6 116.7(3) . . ?
N5 C16 C17 124.0(4) . . ?
N6 C16 C17 119.1(4) . . ?
C18 C17 C16 120.5(4) . . ?
C17 C18 C19 119.7(4) . . ?
C20 C19 C18 118.3(4) . . ?
N6 C20 C19 122.7(4) . . ?
N7 C21 C22 123.5(4) . . ?
C21 C22 C23 118.6(4) . . ?
C24 C23 C22 119.4(4) . . ?
C23 C24 C25 119.9(4) . . ?
N8 C25 N7 116.3(3) . . ?
N8 C25 C24 123.3(3) . . ?
N7 C25 C24 120.3(3) . . ?
N9 C26 N8 115.1(3) . . ?
N9 C26 C27 120.8(3) . . ?
N8 C26 C27 123.9(4) . . ?
C28 C27 C26 120.0(4) . . ?
C27 C28 C29 119.4(4) . . ?
C30 C29 C28 118.8(4) . . ?
N9 C30 C29 123.4(4) . . ?
N10 C31 C32 123.2(4) . . ?
C31 C32 C33 118.4(4) . . ?
C34 C33 C32 119.7(4) . . ?
C33 C34 C35 119.9(4) . . ?
N11 C35 N10 116.9(3) . . ?
N11 C35 C34 123.5(4) . . ?
N10 C35 C34 119.3(4) . . ?
N12 C36 N11 116.7(3) . . ?
N12 C36 C37 119.9(3) . . ?
N11 C36 C37 123.3(3) . . ?
C38 C37 C36 119.4(4) . . ?
C37 C38 C39 119.9(4) . . ?
C40 C39 C38 118.6(4) . . ?
N12 C40 C39 122.7(4) . . ?
F4 P1 F6 93.1(3) . . ?
F4 P1 F1 177.1(3) . . ?
F6 P1 F1 89.8(2) . . ?
F4 P1 F2 89.5(3) . . ?
F6 P1 F2 90.0(2) . . ?
F1 P1 F2 90.7(2) . . ?
F4 P1 F5 90.5(3) . . ?
F6 P1 F5 90.1(3) . . ?
F1 P1 F5 89.3(2) . . ?
F2 P1 F5 179.9(3) . . ?
F4 P1 F3 88.8(3) . . ?
F6 P1 F3 177.4(3) . . ?
F1 P1 F3 88.4(2) . . ?
F2 P1 F3 88.1(2) . . ?
F5 P1 F3 91.7(2) . . ?
Cl3 C41 Cl4 115.9(5) . . ?
Cl4 C41' Cl3' 103.5(7) . . ?
Cl6 C42 Cl5 117.2(6) . . ?
Cl6' C42' Cl5' 103.8(10) . . ?

_refine_diff_density_max         1.658
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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_ic17264
_database_code_depnum_ccdc_archive 'CCDC 2033106'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Cl2 Cu N12 O Rh2'
_chemical_formula_weight         1095.15

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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                   16.0407(8)
_cell_length_b                   15.7566(7)
_cell_length_c                   16.9543(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.4159(12)
_cell_angle_gamma                90
_cell_volume                     4227.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6036
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.13

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             2204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.449
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7037
_exptl_absorpt_correction_T_max  0.8031
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32248
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.776
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9704
_reflns_number_gt                7746
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0320P)²+3.0423P] 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         9704
_refine_ls_number_parameters     567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 0.75424(2) 0.02106(2) 0.76113(2) 0.01396(6) Uani 1 1 d . . . . .
Rh2 Rh 0.8588(4) -0.0429(4) 0.6967(4) 0.0163(3) Uani 0.5 1 d . . P A 1
Cu1 Cu 0.6468(5) 0.0888(6) 0.8329(4) 0.0152(3) Uani 0.5 1 d . . P A 1
Rh2' Rh 0.6510(3) 0.0860(4) 0.8240(3) 0.0152(3) Uani 0.5 1 d . . P A 2
Cu1' Cu 0.8624(7) -0.0476(7) 0.6937(6) 0.0163(3) Uani 0.5 1 d . . P A 2
Cl1 Cl 0.54294(5) 0.15996(5) 0.89416(5) 0.02631(17) Uani 1 1 d . . . . .
Cl2 Cl 0.96882(5) -0.11388(5) 0.62530(5) 0.02560(17) Uani 1 1 d . . . . .
N1 N 0.70466(15) 0.19951(15) 0.79766(14) 0.0172(5) Uani 1 1 d . . . . .
N2 N 0.82569(15) 0.12669(15) 0.77987(14) 0.0155(5) Uani 1 1 d . . . . .
N3 N 0.93987(15) 0.04568(15) 0.75626(15) 0.0175(5) Uani 1 1 d . . . . .
N4 N 0.60960(15) -0.03590(15) 0.84161(15) 0.0180(5) Uani 1 1 d . . . . .
N5 N 0.68240(15) -0.08448(15) 0.74307(14) 0.0162(5) Uani 1 1 d . . . . .
N6 N 0.76115(15) -0.12331(15) 0.64573(14) 0.0168(5) Uani 1 1 d . . . . .
N7 N 0.57739(15) 0.08320(15) 0.71540(14) 0.0182(5) Uani 1 1 d . . . . .
N8 N 0.69616(15) 0.06872(15) 0.65550(14) 0.0167(5) Uani 1 1 d . . . . .
N9 N 0.82111(16) 0.04367(15) 0.60649(14) 0.0181(5) Uani 1 1 d . . . . .
N10 N 0.74089(16) 0.07656(15) 0.92928(14) 0.0180(5) Uani 1 1 d . . . . .
N11 N 0.81249(15) -0.02502(15) 0.86654(14) 0.0167(5) Uani 1 1 d . . . . .
N12 N 0.88569(15) -0.11934(15) 0.79803(15) 0.0175(5) Uani 1 1 d . . . . .
C1 C 0.6582(2) 0.27153(19) 0.79048(18) 0.0221(7) Uani 1 1 d . . . . .
H1 H 0.600739 0.268044 0.797514 0.026 Uiso 1 1 calc R U . . .
C2 C 0.6891(2) 0.3487(2) 0.7738(2) 0.0276(7) Uani 1 1 d . . . . .
H2 H 0.654086 0.397628 0.769567 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7725(2) 0.3543(2) 0.76302(19) 0.0261(7) Uani 1 1 d . . . . .
H3 H 0.796163 0.407764 0.753228 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8209(2) 0.28218(19) 0.76657(18) 0.0219(7) Uani 1 1 d . . . . .
H4 H 0.877791 0.285435 0.757834 0.026 Uiso 1 1 calc R U . . .
C5 C 0.78616(18) 0.20327(19) 0.78317(17) 0.0173(6) Uani 1 1 d . . . . .
C6 C 0.91117(18) 0.11623(19) 0.79025(17) 0.0175(6) Uani 1 1 d . . . . .
C7 C 0.96928(19) 0.1697(2) 0.83816(18) 0.0210(7) Uani 1 1 d . . . . .
H7 H 0.949568 0.217589 0.863743 0.025 Uiso 1 1 calc R U . . .
C8 C 1.0540(2) 0.1526(2) 0.84783(19) 0.0243(7) Uani 1 1 d . . . . .
H8 H 1.093245 0.189709 0.878587 0.029 Uiso 1 1 calc R U . . .
C9 C 1.08227(19) 0.0812(2) 0.8126(2) 0.0260(7) Uani 1 1 d . . . . .
H9 H 1.140852 0.068362 0.818909 0.031 Uiso 1 1 calc R U . . .
C10 C 1.02385(19) 0.0296(2) 0.76870(19) 0.0235(7) Uani 1 1 d . . . . .
H10 H 1.043177 -0.020147 0.745671 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5596(2) -0.0504(2) 0.89777(19) 0.0233(7) Uani 1 1 d . . . . .
H11 H 0.548896 -0.004595 0.931179 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5239(2) -0.1273(2) 0.90856(19) 0.0248(7) Uani 1 1 d . . . . .
H12 H 0.488169 -0.134338 0.947543 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5411(2) -0.1948(2) 0.86130(19) 0.0256(7) Uani 1 1 d . . . . .
H13 H 0.516804 -0.248966 0.867095 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5937(2) -0.18251(19) 0.80603(18) 0.0214(7) Uani 1 1 d . . . . .
H14 H 0.607608 -0.229084 0.775036 0.026 Uiso 1 1 calc R U . . .
C15 C 0.62741(18) -0.10150(19) 0.79476(17) 0.0174(6) Uani 1 1 d . . . . .
C16 C 0.68686(18) -0.13043(18) 0.67518(17) 0.0173(6) Uani 1 1 d . . . . .
C17 C 0.6196(2) -0.17709(19) 0.63262(18) 0.0217(7) Uani 1 1 d . . . . .
H17 H 0.567305 -0.180183 0.651974 0.026 Uiso 1 1 calc R U . . .
C18 C 0.6288(2) -0.2181(2) 0.56346(18) 0.0241(7) Uani 1 1 d . . . . .
H18 H 0.583612 -0.250830 0.535498 0.029 Uiso 1 1 calc R U . . .
C19 C 0.7045(2) -0.2116(2) 0.53447(19) 0.0272(7) Uani 1 1 d . . . . .
H19 H 0.712566 -0.240044 0.486898 0.033 Uiso 1 1 calc R U . . .
C20 C 0.7673(2) -0.1630(2) 0.57626(18) 0.0227(7) Uani 1 1 d . . . . .
H20 H 0.818305 -0.156795 0.555203 0.027 Uiso 1 1 calc R U . . .
C21 C 0.49266(19) 0.0780(2) 0.7116(2) 0.0240(7) Uani 1 1 d . . . . .
H21 H 0.470594 0.078121 0.760252 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4369(2) 0.0727(2) 0.6414(2) 0.0292(8) Uani 1 1 d . . . . .
H22 H 0.377805 0.068284 0.641043 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4700(2) 0.0740(2) 0.5708(2) 0.0300(8) Uani 1 1 d . . . . .
H23 H 0.433140 0.072229 0.520871 0.036 Uiso 1 1 calc R U . . .
C24 C 0.5556(2) 0.0779(2) 0.57267(19) 0.0243(7) Uani 1 1 d . . . . .
H24 H 0.577795 0.079763 0.524065 0.029 Uiso 1 1 calc R U . . .
C25 C 0.61096(19) 0.07912(18) 0.64628(18) 0.0186(6) Uani 1 1 d . . . . .
C26 C 0.74502(19) 0.08522(18) 0.59806(17) 0.0182(6) Uani 1 1 d . . . . .
C27 C 0.7249(2) 0.1452(2) 0.53641(18) 0.0236(7) Uani 1 1 d . . . . .
H27 H 0.672826 0.175034 0.530853 0.028 Uiso 1 1 calc R U . . .
C28 C 0.7801(2) 0.1610(2) 0.4843(2) 0.0275(7) Uani 1 1 d . . . . .
H28 H 0.765174 0.199736 0.441409 0.033 Uiso 1 1 calc R U . . .
C29 C 0.8578(2) 0.1201(2) 0.4945(2) 0.0284(8) Uani 1 1 d . . . . .
H29 H 0.897353 0.131326 0.459753 0.034 Uiso 1 1 calc R U . . .
C30 C 0.8758(2) 0.0630(2) 0.55603(19) 0.0241(7) Uani 1 1 d . . . . .
H30 H 0.929324 0.035713 0.563715 0.029 Uiso 1 1 calc R U . . .
C31 C 0.7378(2) 0.1306(2) 0.99011(18) 0.0243(7) Uani 1 1 d . . . . .
H31 H 0.689193 0.165578 0.987915 0.029 Uiso 1 1 calc R U . . .
C32 C 0.8007(2) 0.1384(2) 1.0552(2) 0.0313(8) Uani 1 1 d . . . . .
H32 H 0.795784 0.177449 1.096906 0.038 Uiso 1 1 calc R U . . .
C33 C 0.8718(2) 0.0873(2) 1.05815(19) 0.0306(8) Uani 1 1 d . . . . .
H33 H 0.917219 0.091973 1.101544 0.037 Uiso 1 1 calc R U . . .
C34 C 0.8758(2) 0.0303(2) 0.99825(19) 0.0254(7) Uani 1 1 d . . . . .
H34 H 0.923623 -0.005809 1.000905 0.030 Uiso 1 1 calc R U . . .
C35 C 0.80956(19) 0.02459(19) 0.93225(18) 0.0186(6) Uani 1 1 d . . . . .
C36 C 0.86020(18) -0.09682(18) 0.86780(18) 0.0182(6) Uani 1 1 d . . . . .
C37 C 0.8803(2) -0.1503(2) 0.93558(19) 0.0254(7) Uani 1 1 d . . . . .
H37 H 0.860163 -0.136279 0.983620 0.030 Uiso 1 1 calc R U . . .
C38 C 0.9279(2) -0.2215(2) 0.9329(2) 0.0294(8) Uani 1 1 d . . . . .
H38 H 0.942426 -0.256103 0.978929 0.035 Uiso 1 1 calc R U . . .
C39 C 0.9549(2) -0.2426(2) 0.8612(2) 0.0302(8) Uani 1 1 d . . . . .
H39 H 0.989025 -0.291275 0.857679 0.036 Uiso 1 1 calc R U . . .
C40 C 0.9313(2) -0.19148(19) 0.79625(19) 0.0234(7) Uani 1 1 d . . . . .
H40 H 0.947716 -0.207497 0.747007 0.028 Uiso 1 1 calc R U . . .
O1 O 0.73435(16) 0.56734(17) 0.75277(15) 0.0385(6) Uani 1 1 d . . . . .
C41 C 0.6685(3) 0.5489(3) 0.6188(3) 0.0517(12) Uani 1 1 d . . . . .
H41A H 0.718931 0.524775 0.601639 0.078 Uiso 1 1 calc R U . . .
H41B H 0.634561 0.578424 0.573663 0.078 Uiso 1 1 calc R U . . .
H41C H 0.634933 0.503333 0.637277 0.078 Uiso 1 1 calc R U . . .
C42 C 0.6957(2) 0.6132(2) 0.6884(2) 0.0384(10) Uani 1 1 d . . . . .
H42A H 0.735313 0.655815 0.672652 0.046 Uiso 1 1 calc R U . . .
H42B H 0.645712 0.643276 0.701901 0.046 Uiso 1 1 calc R U . . .
C43 C 0.7741(2) 0.6221(3) 0.8153(2) 0.0412(9) Uani 1 1 d . . . . .
H43A H 0.731381 0.658463 0.834675 0.049 Uiso 1 1 calc R U . . .
H43B H 0.815873 0.659168 0.795224 0.049 Uiso 1 1 calc R U . . .
C44 C 0.8166(2) 0.5682(2) 0.8807(2) 0.0363(9) Uani 1 1 d . . . . .
H44A H 0.774353 0.533861 0.901947 0.054 Uiso 1 1 calc R U . . .
H44B H 0.846607 0.604071 0.923327 0.054 Uiso 1 1 calc R U . . .
H44C H 0.856953 0.530727 0.860351 0.054 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
Rh1 N11 2.012(2) . ?
Rh1 N2 2.016(2) . ?
Rh1 N5 2.018(2) . ?
Rh1 N8 2.023(2) . ?
Rh1 Rh2' 2.346(4) . ?
Rh1 Rh2 2.371(6) . ?
Rh1 Cu1' 2.477(10) . ?
Rh1 Cu1 2.506(7) . ?
Rh2 N3 2.056(7) . ?
Rh2 N9 2.065(7) . ?
Rh2 N12 2.085(7) . ?
Rh2 N6 2.090(7) . ?
Rh2 Cl2 2.555(6) . ?
Cu1 N10 2.044(9) . ?
Cu1 N4 2.066(9) . ?
Cu1 N1 2.108(9) . ?
Cu1 N7 2.119(8) . ?
Cu1 Cl1 2.382(7) . ?
Rh2' N7 2.018(6) . ?
Rh2' N1 2.065(6) . ?
Rh2' N4 2.070(6) . ?
Rh2' N10 2.109(6) . ?
Rh2' Cl1 2.540(4) . ?
Cu1' N6 2.071(11) . ?
Cu1' N12 2.081(11) . ?
Cu1' N9 2.091(11) . ?
Cu1' N3 2.097(11) . ?
Cu1' Cl2 2.449(10) . ?
N1 C1 1.352(4) . ?
N1 C5 1.370(4) . ?
N2 C6 1.364(4) . ?
N2 C5 1.368(4) . ?
N3 C10 1.353(4) . ?
N3 C6 1.366(4) . ?
N4 C11 1.361(4) . ?
N4 C15 1.362(4) . ?
N5 C15 1.368(4) . ?
N5 C16 1.371(4) . ?
N6 C20 1.351(4) . ?
N6 C16 1.370(4) . ?
N7 C21 1.352(4) . ?
N7 C25 1.369(4) . ?
N8 C25 1.360(4) . ?
N8 C26 1.371(4) . ?
N9 C30 1.357(4) . ?
N9 C26 1.372(4) . ?
N10 C31 1.345(4) . ?
N10 C35 1.367(4) . ?
N11 C36 1.364(4) . ?
N11 C35 1.368(4) . ?
N12 C40 1.354(4) . ?
N12 C36 1.360(4) . ?
C1 C2 1.360(4) . ?
C2 C3 1.383(5) . ?
C3 C4 1.371(4) . ?
C4 C5 1.410(4) . ?
C6 C7 1.411(4) . ?
C7 C8 1.368(4) . ?
C8 C9 1.385(5) . ?
C9 C10 1.366(4) . ?
C11 C12 1.364(4) . ?
C12 C13 1.387(4) . ?
C13 C14 1.373(4) . ?
C14 C15 1.411(4) . ?
C16 C17 1.404(4) . ?
C17 C18 1.368(4) . ?
C18 C19 1.388(4) . ?
C19 C20 1.366(4) . ?
C21 C22 1.369(5) . ?
C22 C23 1.387(5) . ?
C23 C24 1.370(5) . ?
C24 C25 1.408(4) . ?
C26 C27 1.407(4) . ?
C27 C28 1.371(4) . ?
C28 C29 1.388(5) . ?
C29 C30 1.372(4) . ?
C31 C32 1.374(5) . ?
C32 C33 1.390(5) . ?
C33 C34 1.365(4) . ?
C34 C35 1.415(4) . ?
C36 C37 1.419(4) . ?
C37 C38 1.361(5) . ?
C38 C39 1.395(5) . ?
C39 C40 1.367(4) . ?
O1 C42 1.369(4) . ?
O1 C43 1.434(4) . ?
C41 C42 1.563(6) . ?
C43 C44 1.472(5) . ?

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
N11 Rh1 N2 89.34(10) . . ?
N11 Rh1 N5 90.47(10) . . ?
N2 Rh1 N5 179.60(10) . . ?
N11 Rh1 N8 179.35(10) . . ?
N2 Rh1 N8 90.04(10) . . ?
N5 Rh1 N8 90.15(10) . . ?
N11 Rh1 Rh2' 90.79(15) . . ?
N2 Rh1 Rh2' 89.63(15) . . ?
N5 Rh1 Rh2' 90.02(15) . . ?
N8 Rh1 Rh2' 89.02(14) . . ?
N11 Rh1 Rh2 89.72(18) . . ?
N2 Rh1 Rh2 89.79(18) . . ?
N5 Rh1 Rh2 90.55(18) . . ?
N8 Rh1 Rh2 90.47(18) . . ?
N11 Rh1 Cu1' 89.7(3) . . ?
N2 Rh1 Cu1' 90.6(3) . . ?
N5 Rh1 Cu1' 89.8(3) . . ?
N8 Rh1 Cu1' 90.5(3) . . ?
Rh2' Rh1 Cu1' 179.5(3) . . ?
N11 Rh1 Cu1 88.8(2) . . ?
N2 Rh1 Cu1 89.4(2) . . ?
N5 Rh1 Cu1 90.2(2) . . ?
N8 Rh1 Cu1 91.0(2) . . ?
Rh2 Rh1 Cu1 178.3(3) . . ?
N3 Rh2 N9 90.0(3) . . ?
N3 Rh2 N12 87.6(3) . . ?
N9 Rh2 N12 171.2(4) . . ?
N3 Rh2 N6 170.4(4) . . ?
N9 Rh2 N6 89.1(3) . . ?
N12 Rh2 N6 91.7(3) . . ?
N3 Rh2 Rh1 85.6(2) . . ?
N9 Rh2 Rh1 85.2(2) . . ?
N12 Rh2 Rh1 86.1(2) . . ?
N6 Rh2 Rh1 84.8(2) . . ?
N3 Rh2 Cl2 95.7(3) . . ?
N9 Rh2 Cl2 94.6(3) . . ?
N12 Rh2 Cl2 94.1(2) . . ?
N6 Rh2 Cl2 93.9(2) . . ?
Rh1 Rh2 Cl2 178.6(3) . . ?
N10 Cu1 N4 92.1(4) . . ?
N10 Cu1 N1 90.2(4) . . ?
N4 Cu1 N1 162.4(4) . . ?
N10 Cu1 N7 162.4(4) . . ?
N4 Cu1 N7 85.1(3) . . ?
N1 Cu1 N7 87.5(3) . . ?
N10 Cu1 Cl1 100.0(3) . . ?
N4 Cu1 Cl1 100.7(3) . . ?
N1 Cu1 Cl1 96.1(3) . . ?
N7 Cu1 Cl1 97.6(3) . . ?
N10 Cu1 Rh1 82.6(3) . . ?
N4 Cu1 Rh1 81.9(3) . . ?
N1 Cu1 Rh1 81.1(2) . . ?
N7 Cu1 Rh1 79.8(2) . . ?
Cl1 Cu1 Rh1 176.2(4) . . ?
N7 Rh2' N1 91.4(2) . . ?
N7 Rh2' N4 87.6(2) . . ?
N1 Rh2' N4 171.8(2) . . ?
N7 Rh2' N10 171.0(3) . . ?
N1 Rh2' N10 89.6(2) . . ?
N4 Rh2' N10 90.2(2) . . ?
N7 Rh2' Rh1 85.84(16) . . ?
N1 Rh2' Rh1 85.96(18) . . ?
N4 Rh2' Rh1 85.86(19) . . ?
N10 Rh2' Rh1 85.3(2) . . ?
N7 Rh2' Cl1 95.5(2) . . ?
N1 Rh2' Cl1 92.5(2) . . ?
N4 Rh2' Cl1 95.64(18) . . ?
N10 Rh2' Cl1 93.45(16) . . ?
Rh1 Rh2' Cl1 178.1(3) . . ?
N6 Cu1' N12 92.4(4) . . ?
N6 Cu1' N9 88.9(4) . . ?
N12 Cu1' N9 165.2(5) . . ?
N6 Cu1' N3 164.6(5) . . ?
N12 Cu1' N3 86.6(4) . . ?
N9 Cu1' N3 88.2(4) . . ?
N6 Cu1' Cl2 97.5(4) . . ?
N12 Cu1' Cl2 97.4(4) . . ?
N9 Cu1' Cl2 97.1(4) . . ?
N3 Cu1' Cl2 97.9(4) . . ?
N6 Cu1' Rh1 82.5(4) . . ?
N12 Cu1' Rh1 83.5(4) . . ?
N9 Cu1' Rh1 82.0(3) . . ?
N3 Cu1' Rh1 82.1(3) . . ?
Cl2 Cu1' Rh1 179.1(5) . . ?
C1 N1 C5 118.4(3) . . ?
C1 N1 Rh2' 120.2(2) . . ?
C5 N1 Rh2' 121.3(2) . . ?
C1 N1 Cu1 117.3(3) . . ?
C5 N1 Cu1 124.3(3) . . ?
C6 N2 C5 124.3(2) . . ?
C6 N2 Rh1 117.01(19) . . ?
C5 N2 Rh1 118.62(19) . . ?
C10 N3 C6 118.8(3) . . ?
C10 N3 Rh2 118.9(3) . . ?
C6 N3 Rh2 122.0(3) . . ?
C10 N3 Cu1' 116.1(3) . . ?
C6 N3 Cu1' 124.8(3) . . ?
C11 N4 C15 119.0(3) . . ?
C11 N4 Cu1 114.8(3) . . ?
C15 N4 Cu1 126.1(3) . . ?
C11 N4 Rh2' 119.8(2) . . ?
C15 N4 Rh2' 121.1(2) . . ?
C15 N5 C16 124.2(2) . . ?
C15 N5 Rh1 118.46(19) . . ?
C16 N5 Rh1 117.10(18) . . ?
C20 N6 C16 118.1(3) . . ?
C20 N6 Cu1' 116.4(3) . . ?
C16 N6 Cu1' 125.2(3) . . ?
C20 N6 Rh2 119.0(3) . . ?
C16 N6 Rh2 122.5(3) . . ?
C21 N7 C25 119.3(3) . . ?
C21 N7 Rh2' 118.6(2) . . ?
C25 N7 Rh2' 121.9(2) . . ?
C21 N7 Cu1 114.6(3) . . ?
C25 N7 Cu1 126.0(3) . . ?
C25 N8 C26 125.2(3) . . ?
C25 N8 Rh1 117.07(19) . . ?
C26 N8 Rh1 117.7(2) . . ?
C30 N9 C26 118.9(3) . . ?
C30 N9 Rh2 118.3(3) . . ?
C26 N9 Rh2 122.7(3) . . ?
C30 N9 Cu1' 116.0(3) . . ?
C26 N9 Cu1' 125.1(3) . . ?
C31 N10 C35 118.8(3) . . ?
C31 N10 Cu1 116.0(3) . . ?
C35 N10 Cu1 124.8(3) . . ?
C31 N10 Rh2' 119.9(2) . . ?
C35 N10 Rh2' 120.6(2) . . ?
C36 N11 C35 123.7(3) . . ?
C36 N11 Rh1 119.41(19) . . ?
C35 N11 Rh1 116.39(19) . . ?
C40 N12 C36 118.6(3) . . ?
C40 N12 Cu1' 117.3(3) . . ?
C36 N12 Cu1' 124.0(3) . . ?
C40 N12 Rh2 120.4(3) . . ?
C36 N12 Rh2 121.0(3) . . ?
N1 C1 C2 123.7(3) . . ?
C1 C2 C3 118.6(3) . . ?
C4 C3 C2 119.6(3) . . ?
C3 C4 C5 120.0(3) . . ?
N2 C5 N1 115.5(3) . . ?
N2 C5 C4 124.7(3) . . ?
N1 C5 C4 119.6(3) . . ?
N2 C6 N3 116.4(3) . . ?
N2 C6 C7 123.9(3) . . ?
N3 C6 C7 119.5(3) . . ?
C8 C7 C6 120.1(3) . . ?
C7 C8 C9 119.8(3) . . ?
C10 C9 C8 118.3(3) . . ?
N3 C10 C9 123.4(3) . . ?
N4 C11 C12 123.4(3) . . ?
C11 C12 C13 118.5(3) . . ?
C14 C13 C12 119.2(3) . . ?
C13 C14 C15 120.8(3) . . ?
N4 C15 N5 116.3(3) . . ?
N4 C15 C14 119.1(3) . . ?
N5 C15 C14 124.4(3) . . ?
N6 C16 N5 115.5(3) . . ?
N6 C16 C17 119.8(3) . . ?
N5 C16 C17 124.5(3) . . ?
C18 C17 C16 120.4(3) . . ?
C17 C18 C19 119.5(3) . . ?
C20 C19 C18 118.1(3) . . ?
N6 C20 C19 124.0(3) . . ?
N7 C21 C22 123.6(3) . . ?
C21 C22 C23 117.5(3) . . ?
C24 C23 C22 120.3(3) . . ?
C23 C24 C25 120.4(3) . . ?
N8 C25 N7 115.8(3) . . ?
N8 C25 C24 125.2(3) . . ?
N7 C25 C24 118.7(3) . . ?
N8 C26 N9 116.0(3) . . ?
N8 C26 C27 124.5(3) . . ?
N9 C26 C27 119.3(3) . . ?
C28 C27 C26 120.4(3) . . ?
C27 C28 C29 119.8(3) . . ?
C30 C29 C28 118.1(3) . . ?
N9 C30 C29 123.3(3) . . ?
N10 C31 C32 123.9(3) . . ?
C31 C32 C33 117.9(3) . . ?
C34 C33 C32 119.5(3) . . ?
C33 C34 C35 120.6(3) . . ?
N10 C35 N11 116.6(3) . . ?
N10 C35 C34 119.2(3) . . ?
N11 C35 C34 124.0(3) . . ?
N12 C36 N11 116.8(3) . . ?
N12 C36 C37 119.2(3) . . ?
N11 C36 C37 123.9(3) . . ?
C38 C37 C36 121.1(3) . . ?
C37 C38 C39 118.8(3) . . ?
C40 C39 C38 118.4(3) . . ?
N12 C40 C39 123.8(3) . . ?
C42 O1 C43 111.1(3) . . ?
O1 C42 C41 107.1(3) . . ?
O1 C43 C44 107.7(3) . . ?

_refine_diff_density_max         0.887
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_ic17158
_database_code_depnum_ccdc_archive 'CCDC 2033107'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H36 Cl4 N12 Rh2'
_chemical_formula_weight         1056.45

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'
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.5312(13)
_cell_length_b                   9.2175(5)
_cell_length_c                   19.9260(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4138.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4836
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.69

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             2120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.105
_shelx_estimated_absorpt_T_min   0.666
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5266
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22488
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.808
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4733
_reflns_number_gt                3985
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0262P)²+3.0685P] 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         4733
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Rh Rh 0.45342(2) 0.54987(2) 0.27835(2) 0.01534(6) Uani 1 1 d . . . . .
N1 N 0.42318(8) 0.6911(2) 0.20758(9) 0.0174(4) Uani 1 1 d . . . . .
N2 N 0.51843(8) 0.7238(2) 0.16592(9) 0.0184(4) Uani 1 1 d . . . . .
N3 N 0.60697(9) 0.7249(2) 0.10768(10) 0.0234(4) Uani 1 1 d . . . . .
N4 N 0.48943(9) 0.4137(2) 0.34859(9) 0.0181(4) Uani 1 1 d . . . . .
N5 N 0.56921(9) 0.3770(2) 0.27912(9) 0.0199(4) Uani 1 1 d . . . . .
N6 N 0.64477(10) 0.4123(2) 0.20885(9) 0.0235(4) Uani 1 1 d . . . . .
C1 C 0.36447(11) 0.7205(3) 0.20675(12) 0.0230(5) Uani 1 1 d . . . . .
H1 H 0.339838 0.672263 0.238370 0.028 Uiso 1 1 calc R U . . .
C2 C 0.33843(11) 0.8154(3) 0.16315(12) 0.0253(5) Uani 1 1 d . . . . .
H2 H 0.296978 0.833927 0.164594 0.030 Uiso 1 1 calc R U . . .
C3 C 0.37494(12) 0.8840(3) 0.11645(12) 0.0246(5) Uani 1 1 d . . . . .
H3 H 0.358317 0.949075 0.084604 0.030 Uiso 1 1 calc R U . . .
C4 C 0.43459(11) 0.8578(3) 0.11647(12) 0.0227(5) Uani 1 1 d . . . . .
H4 H 0.459203 0.905139 0.084543 0.027 Uiso 1 1 calc R U . . .
C5 C 0.46042(10) 0.7605(2) 0.16370(11) 0.0187(5) Uani 1 1 d . . . . .
C6 C 0.56225(11) 0.8037(3) 0.13348(11) 0.0201(5) Uani 1 1 d . . . . .
C7 C 0.56344(12) 0.9560(3) 0.13154(14) 0.0287(6) Uani 1 1 d . . . . .
H7 H 0.532498 1.010828 0.151656 0.034 Uiso 1 1 calc R U . . .
C8 C 0.60993(13) 1.0245(3) 0.10020(15) 0.0355(7) Uani 1 1 d . . . . .
H8 H 0.611069 1.127452 0.098107 0.043 Uiso 1 1 calc R U . . .
C9 C 0.65501(12) 0.9438(3) 0.07173(14) 0.0333(7) Uani 1 1 d . . . . .
H9 H 0.687146 0.988789 0.048939 0.040 Uiso 1 1 calc R U . . .
C10 C 0.65140(11) 0.7956(3) 0.07778(12) 0.0285(6) Uani 1 1 d . . . . .
H10 H 0.682775 0.739411 0.059360 0.034 Uiso 1 1 calc R U . . .
C11 C 0.46169(11) 0.3992(3) 0.40784(12) 0.0227(5) Uani 1 1 d . . . . .
H11 H 0.425534 0.450288 0.414473 0.027 Uiso 1 1 calc R U . . .
C12 C 0.48260(12) 0.3150(3) 0.45921(12) 0.0264(6) Uani 1 1 d . . . . .
H12 H 0.461598 0.307702 0.500412 0.032 Uiso 1 1 calc R U . . .
C13 C 0.53543(11) 0.2406(3) 0.44927(12) 0.0248(5) Uani 1 1 d . . . . .
H13 H 0.550838 0.179562 0.483524 0.030 Uiso 1 1 calc R U . . .
C14 C 0.56539(11) 0.2557(3) 0.38938(12) 0.0218(5) Uani 1 1 d . . . . .
H14 H 0.601829 0.205961 0.382666 0.026 Uiso 1 1 calc R U . . .
C15 C 0.54236(10) 0.3446(2) 0.33801(11) 0.0185(5) Uani 1 1 d . . . . .
C16 C 0.62068(10) 0.3195(3) 0.25373(11) 0.0197(5) Uani 1 1 d . . . . .
C17 C 0.64526(12) 0.1826(3) 0.26550(12) 0.0287(6) Uani 1 1 d . . . . .
H17 H 0.625896 0.114733 0.293943 0.034 Uiso 1 1 calc R U . . .
C18 C 0.69811(13) 0.1485(3) 0.23492(14) 0.0377(7) Uani 1 1 d . . . . .
H18 H 0.716410 0.057487 0.243480 0.045 Uiso 1 1 calc R U . . .
C19 C 0.72471(12) 0.2461(3) 0.19176(13) 0.0356(7) Uani 1 1 d . . . . .
H19 H 0.761823 0.225223 0.171312 0.043 Uiso 1 1 calc R U . . .
C20 C 0.69582(12) 0.3741(3) 0.17945(12) 0.0288(6) Uani 1 1 d . . . . .
H20 H 0.713022 0.439543 0.148198 0.035 Uiso 1 1 calc R U . . .
C21 C 0.65232(13) 0.4714(3) 0.95394(14) 0.0333(6) Uani 1 1 d . . . . .
H21A H 0.629616 0.420974 0.918374 0.040 Uiso 1 1 calc R U . . .
H21B H 0.624323 0.532976 0.979534 0.040 Uiso 1 1 calc R U . . .
Cl1 Cl 0.68397(3) 0.34240(9) 1.00800(4) 0.04159(18) Uani 1 1 d . . . . .
Cl2 Cl 0.70640(4) 0.58064(11) 0.91712(6) 0.0726(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh N5 2.0277(19) 3_655 ?
Rh N1 2.0367(18) . ?
Rh N4 2.0473(18) . ?
Rh N2 2.0505(19) 3_655 ?
Rh Rh 2.3840(4) 3_655 ?
N1 C1 1.350(3) . ?
N1 C5 1.370(3) . ?
N2 C5 1.351(3) . ?
N2 C6 1.392(3) . ?
N3 C10 1.335(3) . ?
N3 C6 1.344(3) . ?
N4 C11 1.343(3) . ?
N4 C15 1.369(3) . ?
N5 C15 1.354(3) . ?
N5 C16 1.371(3) . ?
N6 C20 1.338(3) . ?
N6 C16 1.351(3) . ?
C1 C2 1.365(3) . ?
C2 C3 1.394(4) . ?
C3 C4 1.366(4) . ?
C4 C5 1.424(3) . ?
C6 C7 1.404(3) . ?
C7 C8 1.373(4) . ?
C8 C9 1.381(4) . ?
C9 C10 1.373(4) . ?
C11 C12 1.368(3) . ?
C12 C13 1.388(4) . ?
C13 C14 1.378(3) . ?
C14 C15 1.410(3) . ?
C16 C17 1.398(3) . ?
C17 C18 1.374(4) . ?
C18 C19 1.382(4) . ?
C19 C20 1.369(4) . ?
C21 Cl2 1.743(3) . ?
C21 Cl1 1.756(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Rh N1 91.56(8) 3_655 . ?
N5 Rh N4 90.23(8) 3_655 . ?
N1 Rh N4 176.11(8) . . ?
N5 Rh N2 176.41(8) 3_655 3_655 ?
N1 Rh N2 88.78(7) . 3_655 ?
N4 Rh N2 89.21(7) . 3_655 ?
N5 Rh Rh 87.35(6) 3_655 3_655 ?
N1 Rh Rh 88.07(5) . 3_655 ?
N4 Rh Rh 88.57(5) . 3_655 ?
N2 Rh Rh 89.09(5) 3_655 3_655 ?
C1 N1 C5 119.9(2) . . ?
C1 N1 Rh 117.66(16) . . ?
C5 N1 Rh 122.38(15) . . ?
C5 N2 C6 122.6(2) . . ?
C5 N2 Rh 120.88(15) . 3_655 ?
C6 N2 Rh 116.49(15) . 3_655 ?
C10 N3 C6 117.9(2) . . ?
C11 N4 C15 119.7(2) . . ?
C11 N4 Rh 118.53(16) . . ?
C15 N4 Rh 121.71(15) . . ?
C15 N5 C16 127.8(2) . . ?
C15 N5 Rh 123.41(16) . 3_655 ?
C16 N5 Rh 107.93(15) . 3_655 ?
C20 N6 C16 117.9(2) . . ?
N1 C1 C2 123.9(2) . . ?
C1 C2 C3 117.5(2) . . ?
C4 C3 C2 120.0(2) . . ?
C3 C4 C5 120.9(2) . . ?
N2 C5 N1 117.0(2) . . ?
N2 C5 C4 125.1(2) . . ?
N1 C5 C4 117.7(2) . . ?
N3 C6 N2 115.0(2) . . ?
N3 C6 C7 121.0(2) . . ?
N2 C6 C7 123.8(2) . . ?
C8 C7 C6 119.1(3) . . ?
C7 C8 C9 120.0(3) . . ?
C10 C9 C8 117.1(2) . . ?
N3 C10 C9 124.7(3) . . ?
N4 C11 C12 123.6(2) . . ?
C11 C12 C13 118.0(2) . . ?
C14 C13 C12 119.6(2) . . ?
C13 C14 C15 120.5(2) . . ?
N5 C15 N4 114.9(2) . . ?
N5 C15 C14 126.4(2) . . ?
N4 C15 C14 118.6(2) . . ?
N6 C16 N5 109.8(2) . . ?
N6 C16 C17 121.5(2) . . ?
N5 C16 C17 128.4(2) . . ?
C18 C17 C16 118.4(3) . . ?
C17 C18 C19 120.2(3) . . ?
C20 C19 C18 117.8(2) . . ?
N6 C20 C19 123.9(2) . . ?
Cl2 C21 Cl1 111.45(16) . . ?

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_ic17217
_database_code_depnum_ccdc_archive 'CCDC 2033105'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Cl2 Fe N12 O Rh2'
_chemical_formula_weight         1087.46

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'
Fe Fe 0.3463 0.8444 '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                   16.0644(7)
_cell_length_b                   15.7547(7)
_cell_length_c                   16.9905(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.7876(10)
_cell_angle_gamma                90
_cell_volume                     4249.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8288
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            'Olive green'
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.283
_shelx_estimated_absorpt_T_min   0.648
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5482
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32377
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.772
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9768
_reflns_number_gt                8178
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0286P)²+2.7529P] 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         9768
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0755
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_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 0.75407(2) 0.02011(2) 0.76149(2) 0.01524(6) Uani 1 1 d . . . . .
Rh2 Rh 0.6543(2) 0.0831(3) 0.8260(2) 0.0141(3) Uani 0.4802(16) 1 d . . P A 1
Fe1 Fe 0.8642(4) -0.0470(5) 0.6922(5) 0.0149(3) Uani 0.4802(16) 1 d . . P A 1
Rh2' Rh 0.8558(2) -0.0435(3) 0.6976(2) 0.0149(3) Uani 0.5198(16) 1 d . . P A 2
Fe1' Fe 0.6455(4) 0.0864(5) 0.8323(4) 0.0141(3) Uani 0.5198(16) 1 d . . P A 2
Cl1 Cl 0.96864(4) -0.11404(4) 0.62318(4) 0.02384(15) Uani 1 1 d . . . . .
Cl2 Cl 0.54382(4) 0.15882(4) 0.89583(4) 0.02540(15) Uani 1 1 d . . . . .
N1 N 0.88603(13) -0.12156(13) 0.79869(13) 0.0168(4) Uani 1 1 d . . . . .
N2 N 0.81227(13) -0.02721(13) 0.86658(12) 0.0151(4) Uani 1 1 d . . . . .
N3 N 0.74302(14) 0.07433(14) 0.93124(13) 0.0179(5) Uani 1 1 d . . . . .
N4 N 0.82019(13) 0.04568(14) 0.60534(12) 0.0168(5) Uani 1 1 d . . . . .
N5 N 0.69615(13) 0.06888(13) 0.65646(12) 0.0148(4) Uani 1 1 d . . . . .
N6 N 0.57672(13) 0.08093(13) 0.71585(13) 0.0172(5) Uani 1 1 d . . . . .
N7 N 0.75927(13) -0.12514(13) 0.64466(12) 0.0158(4) Uani 1 1 d . . . . .
N8 N 0.68179(13) -0.08559(13) 0.74310(12) 0.0151(4) Uani 1 1 d . . . . .
N9 N 0.60894(13) -0.04010(14) 0.84302(12) 0.0166(5) Uani 1 1 d . . . . .
N10 N 0.94052(13) 0.04629(13) 0.75706(13) 0.0165(4) Uani 1 1 d . . . . .
N11 N 0.82589(13) 0.12597(13) 0.78057(12) 0.0154(4) Uani 1 1 d . . . . .
N12 N 0.70586(13) 0.19983(13) 0.79785(12) 0.0165(4) Uani 1 1 d . . . . .
C1 C 0.93217(16) -0.19302(17) 0.79717(17) 0.0219(6) Uani 1 1 d . . . . .
H1 H 0.949413 -0.208862 0.748170 0.026 Uiso 1 1 calc R U . . .
C2 C 0.95556(18) -0.24396(18) 0.86195(18) 0.0272(6) Uani 1 1 d . . . . .
H2 H 0.990281 -0.292242 0.858639 0.033 Uiso 1 1 calc R U . . .
C3 C 0.92705(18) -0.22307(18) 0.93302(17) 0.0262(6) Uani 1 1 d . . . . .
H3 H 0.941034 -0.257679 0.978921 0.031 Uiso 1 1 calc R U . . .
C4 C 0.87872(17) -0.15214(18) 0.93562(16) 0.0227(6) Uani 1 1 d . . . . .
H4 H 0.857537 -0.138373 0.983270 0.027 Uiso 1 1 calc R U . . .
C5 C 0.85982(15) -0.09888(17) 0.86820(15) 0.0168(5) Uani 1 1 d . . . . .
C6 C 0.81116(16) 0.02244(16) 0.93285(15) 0.0172(5) Uani 1 1 d . . . . .
C7 C 0.87801(18) 0.02853(18) 0.99604(16) 0.0236(6) Uani 1 1 d . . . . .
H7 H 0.925915 -0.006981 0.996728 0.028 Uiso 1 1 calc R U . . .
C8 C 0.8752(2) 0.08502(18) 1.05682(17) 0.0286(7) Uani 1 1 d . . . . .
H8 H 0.921087 0.089518 1.099072 0.034 Uiso 1 1 calc R U . . .
C9 C 0.8042(2) 0.13567(19) 1.05582(17) 0.0292(7) Uani 1 1 d . . . . .
H9 H 0.800005 0.174540 1.097772 0.035 Uiso 1 1 calc R U . . .
C10 C 0.74069(18) 0.12802(17) 0.99282(16) 0.0235(6) Uani 1 1 d . . . . .
H10 H 0.692081 0.162471 0.992322 0.028 Uiso 1 1 calc R U . . .
C11 C 0.87334(17) 0.06508(18) 0.55353(16) 0.0221(6) Uani 1 1 d . . . . .
H11 H 0.926520 0.037477 0.559731 0.027 Uiso 1 1 calc R U . . .
C12 C 0.85505(19) 0.12199(18) 0.49287(17) 0.0267(6) Uani 1 1 d . . . . .
H12 H 0.893726 0.132714 0.456958 0.032 Uiso 1 1 calc R U . . .
C13 C 0.77807(19) 0.16379(18) 0.48524(16) 0.0257(6) Uani 1 1 d . . . . .
H13 H 0.763107 0.203530 0.443420 0.031 Uiso 1 1 calc R U . . .
C14 C 0.72391(17) 0.14746(17) 0.53822(16) 0.0212(6) Uani 1 1 d . . . . .
H14 H 0.671949 0.177161 0.534045 0.025 Uiso 1 1 calc R U . . .
C15 C 0.74481(16) 0.08701(16) 0.59870(15) 0.0169(5) Uani 1 1 d . . . . .
C16 C 0.61097(16) 0.07758(16) 0.64706(15) 0.0168(5) Uani 1 1 d . . . . .
C17 C 0.55661(17) 0.07659(17) 0.57349(16) 0.0205(6) Uani 1 1 d . . . . .
H17 H 0.579474 0.078628 0.525155 0.025 Uiso 1 1 calc R U . . .
C18 C 0.47131(18) 0.07272(18) 0.57132(17) 0.0257(6) Uani 1 1 d . . . . .
H18 H 0.435065 0.071940 0.521598 0.031 Uiso 1 1 calc R U . . .
C19 C 0.43761(17) 0.06993(19) 0.64192(18) 0.0279(7) Uani 1 1 d . . . . .
H19 H 0.378652 0.064865 0.641733 0.034 Uiso 1 1 calc R U . . .
C20 C 0.49252(17) 0.07474(17) 0.71153(17) 0.0224(6) Uani 1 1 d . . . . .
H20 H 0.469897 0.073647 0.760018 0.027 Uiso 1 1 calc R U . . .
C21 C 0.76498(17) -0.16510(17) 0.57528(16) 0.0212(6) Uani 1 1 d . . . . .
H21 H 0.816391 -0.160459 0.554410 0.025 Uiso 1 1 calc R U . . .
C22 C 0.70155(18) -0.21172(18) 0.53328(16) 0.0244(6) Uani 1 1 d . . . . .
H22 H 0.709097 -0.240173 0.485580 0.029 Uiso 1 1 calc R U . . .
C23 C 0.62587(18) -0.21609(18) 0.56261(16) 0.0235(6) Uani 1 1 d . . . . .
H23 H 0.580099 -0.247212 0.534446 0.028 Uiso 1 1 calc R U . . .
C24 C 0.61686(17) -0.17566(16) 0.63207(16) 0.0197(6) Uani 1 1 d . . . . .
H24 H 0.564582 -0.177869 0.651637 0.024 Uiso 1 1 calc R U . . .
C25 C 0.68550(16) -0.13055(16) 0.67474(15) 0.0160(5) Uani 1 1 d . . . . .
C26 C 0.62700(15) -0.10463(16) 0.79518(15) 0.0148(5) Uani 1 1 d . . . . .
C27 C 0.59314(17) -0.18587(17) 0.80452(16) 0.0205(6) Uani 1 1 d . . . . .
H27 H 0.607260 -0.231713 0.772711 0.025 Uiso 1 1 calc R U . . .
C28 C 0.53996(18) -0.19919(18) 0.85920(17) 0.0251(6) Uani 1 1 d . . . . .
H28 H 0.515962 -0.253653 0.864287 0.030 Uiso 1 1 calc R U . . .
C29 C 0.52145(17) -0.13270(18) 0.90699(17) 0.0243(6) Uani 1 1 d . . . . .
H29 H 0.484388 -0.140416 0.944945 0.029 Uiso 1 1 calc R U . . .
C30 C 0.55796(17) -0.05577(18) 0.89802(15) 0.0211(6) Uani 1 1 d . . . . .
H30 H 0.547054 -0.010734 0.932195 0.025 Uiso 1 1 calc R U . . .
C31 C 1.02419(16) 0.03120(18) 0.76876(17) 0.0226(6) Uani 1 1 d . . . . .
H31 H 1.044008 -0.017698 0.744655 0.027 Uiso 1 1 calc R U . . .
C32 C 1.08197(17) 0.08216(19) 0.81324(17) 0.0254(6) Uani 1 1 d . . . . .
H32 H 1.140451 0.069653 0.819256 0.030 Uiso 1 1 calc R U . . .
C33 C 1.05264(17) 0.15293(18) 0.84947(16) 0.0235(6) Uani 1 1 d . . . . .
H33 H 1.091184 0.189740 0.880802 0.028 Uiso 1 1 calc R U . . .
C34 C 0.96801(16) 0.16940(17) 0.83984(15) 0.0197(6) Uani 1 1 d . . . . .
H34 H 0.947624 0.216780 0.865750 0.024 Uiso 1 1 calc R U . . .
C35 C 0.91104(16) 0.11598(16) 0.79141(14) 0.0157(5) Uani 1 1 d . . . . .
C36 C 0.78678(16) 0.20302(16) 0.78284(14) 0.0162(5) Uani 1 1 d . . . . .
C37 C 0.82232(17) 0.28122(17) 0.76593(15) 0.0209(6) Uani 1 1 d . . . . .
H37 H 0.879201 0.283664 0.756939 0.025 Uiso 1 1 calc R U . . .
C38 C 0.77513(18) 0.35382(18) 0.76240(16) 0.0245(6) Uani 1 1 d . . . . .
H38 H 0.799395 0.406905 0.752162 0.029 Uiso 1 1 calc R U . . .
C39 C 0.69136(19) 0.34929(18) 0.77392(17) 0.0271(6) Uani 1 1 d . . . . .
H39 H 0.656989 0.398635 0.769882 0.033 Uiso 1 1 calc R U . . .
C40 C 0.65974(17) 0.27224(17) 0.79115(16) 0.0220(6) Uani 1 1 d . . . . .
H40 H 0.602468 0.269206 0.798851 0.026 Uiso 1 1 calc R U . . .
O1 O 0.73427(12) 0.56717(13) 0.75140(12) 0.0277(5) Uani 1 1 d . . . . .
C41 C 0.6689(2) 0.5516(2) 0.6174(2) 0.0421(9) Uani 1 1 d . . . . .
H41A H 0.719027 0.526876 0.600021 0.063 Uiso 1 1 calc R U . . .
H41B H 0.635763 0.581711 0.572718 0.063 Uiso 1 1 calc R U . . .
H41C H 0.634613 0.506296 0.635642 0.063 Uiso 1 1 calc R U . . .
C42 C 0.69543(18) 0.61320(19) 0.68496(19) 0.0298(7) Uani 1 1 d . . . . .
H42A H 0.735247 0.655481 0.668943 0.036 Uiso 1 1 calc R U . . .
H42B H 0.645595 0.643763 0.698348 0.036 Uiso 1 1 calc R U . . .
C43 C 0.77267(19) 0.6214(2) 0.81401(18) 0.0308(7) Uani 1 1 d . . . . .
H43A H 0.729371 0.657347 0.833242 0.037 Uiso 1 1 calc R U . . .
H43B H 0.814305 0.659044 0.794218 0.037 Uiso 1 1 calc R U . . .
C44 C 0.8153(2) 0.5672(2) 0.88023(19) 0.0353(7) Uani 1 1 d . . . . .
H44A H 0.773534 0.530694 0.899826 0.053 Uiso 1 1 calc R U . . .
H44B H 0.842263 0.603475 0.923651 0.053 Uiso 1 1 calc R U . . .
H44C H 0.858028 0.531962 0.860678 0.053 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
Rh1 N11 2.026(2) . ?
Rh1 N8 2.027(2) . ?
Rh1 N2 2.027(2) . ?
Rh1 N5 2.033(2) . ?
Rh1 Rh2 2.301(3) . ?
Rh1 Rh2' 2.324(3) . ?
Rh1 Fe1' 2.494(6) . ?
Rh1 Fe1 2.504(6) . ?
Rh2 N6 2.084(5) . ?
Rh2 N12 2.103(5) . ?
Rh2 N9 2.108(5) . ?
Rh2 N3 2.115(5) . ?
Rh2 Cl2 2.574(3) . ?
Fe1 N10 2.113(9) . ?
Fe1 N4 2.119(9) . ?
Fe1 N1 2.141(9) . ?
Fe1 N7 2.143(9) . ?
Fe1 Cl1 2.431(6) . ?
Rh2' N7 2.108(5) . ?
Rh2' N1 2.108(5) . ?
Rh2' N10 2.111(5) . ?
Rh2' N4 2.118(5) . ?
Rh2' Cl1 2.611(3) . ?
Fe1' N9 2.093(8) . ?
Fe1' N6 2.115(8) . ?
Fe1' N3 2.124(8) . ?
Fe1' N12 2.157(8) . ?
Fe1' Cl2 2.383(6) . ?
N1 C1 1.350(3) . ?
N1 C5 1.361(3) . ?
N2 C5 1.361(3) . ?
N2 C6 1.373(3) . ?
N3 C10 1.350(3) . ?
N3 C6 1.363(3) . ?
N4 C11 1.352(3) . ?
N4 C15 1.364(3) . ?
N5 C16 1.360(3) . ?
N5 C15 1.375(3) . ?
N6 C20 1.347(3) . ?
N6 C16 1.367(3) . ?
N7 C21 1.352(3) . ?
N7 C25 1.363(3) . ?
N8 C25 1.369(3) . ?
N8 C26 1.373(3) . ?
N9 C30 1.356(3) . ?
N9 C26 1.360(3) . ?
N10 C31 1.349(3) . ?
N10 C35 1.362(3) . ?
N11 C35 1.361(3) . ?
N11 C36 1.370(3) . ?
N12 C40 1.356(3) . ?
N12 C36 1.363(3) . ?
C1 C2 1.368(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.365(4) . ?
C4 C5 1.415(4) . ?
C6 C7 1.401(4) . ?
C7 C8 1.369(4) . ?
C8 C9 1.389(4) . ?
C9 C10 1.367(4) . ?
C11 C12 1.364(4) . ?
C12 C13 1.390(4) . ?
C13 C14 1.369(4) . ?
C14 C15 1.404(4) . ?
C16 C17 1.411(3) . ?
C17 C18 1.367(4) . ?
C18 C19 1.390(4) . ?
C19 C20 1.365(4) . ?
C21 C22 1.366(4) . ?
C22 C23 1.384(4) . ?
C23 C24 1.368(4) . ?
C24 C25 1.415(3) . ?
C26 C27 1.409(4) . ?
C27 C28 1.371(4) . ?
C28 C29 1.385(4) . ?
C29 C30 1.365(4) . ?
C31 C32 1.365(4) . ?
C32 C33 1.390(4) . ?
C33 C34 1.369(4) . ?
C34 C35 1.412(3) . ?
C36 C37 1.406(4) . ?
C37 C38 1.368(4) . ?
C38 C39 1.391(4) . ?
C39 C40 1.365(4) . ?
O1 C42 1.405(3) . ?
O1 C43 1.429(3) . ?
C41 C42 1.514(4) . ?
C43 C44 1.493(4) . ?

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
N11 Rh1 N8 179.57(9) . . ?
N11 Rh1 N2 89.26(8) . . ?
N8 Rh1 N2 90.56(8) . . ?
N11 Rh1 N5 90.13(8) . . ?
N8 Rh1 N5 90.04(8) . . ?
N2 Rh1 N5 179.36(9) . . ?
N11 Rh1 Rh2 89.44(13) . . ?
N8 Rh1 Rh2 90.17(13) . . ?
N2 Rh1 Rh2 90.01(13) . . ?
N5 Rh1 Rh2 89.79(13) . . ?
N11 Rh1 Rh2' 90.34(12) . . ?
N8 Rh1 Rh2' 90.05(12) . . ?
N2 Rh1 Rh2' 89.44(12) . . ?
N5 Rh1 Rh2' 90.76(12) . . ?
N11 Rh1 Fe1' 90.08(19) . . ?
N8 Rh1 Fe1' 89.53(19) . . ?
N2 Rh1 Fe1' 89.51(19) . . ?
N5 Rh1 Fe1' 90.29(19) . . ?
Rh2' Rh1 Fe1' 178.9(2) . . ?
N11 Rh1 Fe1 89.8(2) . . ?
N8 Rh1 Fe1 90.6(2) . . ?
N2 Rh1 Fe1 89.7(2) . . ?
N5 Rh1 Fe1 90.5(2) . . ?
Rh2 Rh1 Fe1 179.2(2) . . ?
N6 Rh2 N12 90.71(19) . . ?
N6 Rh2 N9 86.38(19) . . ?
N12 Rh2 N9 173.23(19) . . ?
N6 Rh2 N3 172.6(2) . . ?
N12 Rh2 N3 90.62(19) . . ?
N9 Rh2 N3 91.5(2) . . ?
N6 Rh2 Rh1 85.98(15) . . ?
N12 Rh2 Rh1 86.63(14) . . ?
N9 Rh2 Rh1 87.07(16) . . ?
N3 Rh2 Rh1 86.89(14) . . ?
N6 Rh2 Cl2 93.56(15) . . ?
N12 Rh2 Cl2 91.30(16) . . ?
N9 Rh2 Cl2 94.98(14) . . ?
N3 Rh2 Cl2 93.64(15) . . ?
Rh1 Rh2 Cl2 177.9(2) . . ?
N10 Fe1 N4 89.4(3) . . ?
N10 Fe1 N1 86.2(3) . . ?
N4 Fe1 N1 163.9(3) . . ?
N10 Fe1 N7 163.0(3) . . ?
N4 Fe1 N7 88.5(3) . . ?
N1 Fe1 N7 91.2(3) . . ?
N10 Fe1 Cl1 99.5(3) . . ?
N4 Fe1 Cl1 98.3(3) . . ?
N1 Fe1 Cl1 97.7(3) . . ?
N7 Fe1 Cl1 97.5(3) . . ?
N10 Fe1 Rh1 81.7(2) . . ?
N4 Fe1 Rh1 81.5(2) . . ?
N1 Fe1 Rh1 82.6(2) . . ?
N7 Fe1 Rh1 81.3(2) . . ?
Cl1 Fe1 Rh1 178.7(4) . . ?
N7 Rh2' N1 93.13(18) . . ?
N7 Rh2' N10 172.70(17) . . ?
N1 Rh2' N10 87.11(17) . . ?
N7 Rh2' N4 89.48(18) . . ?
N1 Rh2' N4 173.1(2) . . ?
N10 Rh2' N4 89.48(18) . . ?
N7 Rh2' Rh1 86.44(13) . . ?
N1 Rh2' Rh1 87.80(14) . . ?
N10 Rh2' Rh1 86.27(14) . . ?
N4 Rh2' Rh1 85.95(14) . . ?
N7 Rh2' Cl1 93.09(14) . . ?
N1 Rh2' Cl1 93.22(14) . . ?
N10 Rh2' Cl1 94.18(13) . . ?
N4 Rh2' Cl1 93.06(14) . . ?
Rh1 Rh2' Cl1 178.9(2) . . ?
N9 Fe1' N6 86.0(3) . . ?
N9 Fe1' N3 91.7(3) . . ?
N6 Fe1' N3 162.4(3) . . ?
N9 Fe1' N12 163.0(3) . . ?
N6 Fe1' N12 88.4(3) . . ?
N3 Fe1' N12 88.9(3) . . ?
N9 Fe1' Cl2 101.3(3) . . ?
N6 Fe1' Cl2 98.4(3) . . ?
N3 Fe1' Cl2 99.1(3) . . ?
N12 Fe1' Cl2 95.4(3) . . ?
N9 Fe1' Rh1 82.5(2) . . ?
N6 Fe1' Rh1 80.6(2) . . ?
N3 Fe1' Rh1 81.9(2) . . ?
N12 Fe1' Rh1 80.8(2) . . ?
Cl2 Fe1' Rh1 176.0(4) . . ?
C1 N1 C5 118.6(2) . . ?
C1 N1 Rh2' 122.0(2) . . ?
C5 N1 Rh2' 119.41(19) . . ?
C1 N1 Fe1 117.4(3) . . ?
C5 N1 Fe1 123.8(2) . . ?
C5 N2 C6 122.2(2) . . ?
C5 N2 Rh1 120.32(17) . . ?
C6 N2 Rh1 116.79(16) . . ?
C10 N3 C6 118.5(2) . . ?
C10 N3 Rh2 121.3(2) . . ?
C6 N3 Rh2 119.46(19) . . ?
C10 N3 Fe1' 116.9(3) . . ?
C6 N3 Fe1' 124.2(2) . . ?
C11 N4 C15 118.6(2) . . ?
C11 N4 Rh2' 120.37(19) . . ?
C15 N4 Rh2' 120.95(18) . . ?
C11 N4 Fe1 115.6(2) . . ?
C15 N4 Fe1 125.7(2) . . ?
C16 N5 C15 124.5(2) . . ?
C16 N5 Rh1 117.29(17) . . ?
C15 N5 Rh1 118.11(16) . . ?
C20 N6 C16 118.9(2) . . ?
C20 N6 Rh2 120.5(2) . . ?
C16 N6 Rh2 120.34(19) . . ?
C20 N6 Fe1' 115.5(2) . . ?
C16 N6 Fe1' 125.5(2) . . ?
C21 N7 C25 118.5(2) . . ?
C21 N7 Rh2' 120.83(19) . . ?
C25 N7 Rh2' 120.24(18) . . ?
C21 N7 Fe1 116.2(2) . . ?
C25 N7 Fe1 125.0(2) . . ?
C25 N8 C26 123.3(2) . . ?
C25 N8 Rh1 117.23(16) . . ?
C26 N8 Rh1 119.26(16) . . ?
C30 N9 C26 118.8(2) . . ?
C30 N9 Fe1' 116.1(2) . . ?
C26 N9 Fe1' 124.8(2) . . ?
C30 N9 Rh2 121.3(2) . . ?
C26 N9 Rh2 119.75(19) . . ?
C31 N10 C35 118.9(2) . . ?
C31 N10 Rh2' 120.5(2) . . ?
C35 N10 Rh2' 120.32(18) . . ?
C31 N10 Fe1 116.1(3) . . ?
C35 N10 Fe1 124.9(2) . . ?
C35 N11 C36 123.7(2) . . ?
C35 N11 Rh1 117.55(17) . . ?
C36 N11 Rh1 118.78(16) . . ?
C40 N12 C36 118.5(2) . . ?
C40 N12 Rh2 121.7(2) . . ?
C36 N12 Rh2 119.68(19) . . ?
C40 N12 Fe1' 117.2(2) . . ?
C36 N12 Fe1' 124.2(2) . . ?
N1 C1 C2 123.9(3) . . ?
C1 C2 C3 118.2(3) . . ?
C4 C3 C2 119.0(3) . . ?
C3 C4 C5 120.8(3) . . ?
N1 C5 N2 116.6(2) . . ?
N1 C5 C4 119.4(2) . . ?
N2 C5 C4 124.0(2) . . ?
N3 C6 N2 115.8(2) . . ?
N3 C6 C7 119.6(2) . . ?
N2 C6 C7 124.3(2) . . ?
C8 C7 C6 120.8(3) . . ?
C7 C8 C9 119.1(3) . . ?
C10 C9 C8 118.2(3) . . ?
N3 C10 C9 123.8(3) . . ?
N4 C11 C12 123.8(3) . . ?
C11 C12 C13 117.9(3) . . ?
C14 C13 C12 119.7(3) . . ?
C13 C14 C15 120.3(3) . . ?
N4 C15 N5 115.8(2) . . ?
N4 C15 C14 119.6(2) . . ?
N5 C15 C14 124.4(2) . . ?
N5 C16 N6 115.6(2) . . ?
N5 C16 C17 125.3(2) . . ?
N6 C16 C17 118.8(2) . . ?
C18 C17 C16 120.4(3) . . ?
C17 C18 C19 119.9(3) . . ?
C20 C19 C18 117.4(3) . . ?
N6 C20 C19 124.2(3) . . ?
N7 C21 C22 124.2(3) . . ?
C21 C22 C23 117.7(3) . . ?
C24 C23 C22 120.1(3) . . ?
C23 C24 C25 119.9(3) . . ?
N7 C25 N8 116.0(2) . . ?
N7 C25 C24 119.6(2) . . ?
N8 C25 C24 124.3(2) . . ?
N9 C26 N8 116.0(2) . . ?
N9 C26 C27 119.4(2) . . ?
N8 C26 C27 124.6(2) . . ?
C28 C27 C26 120.4(3) . . ?
C27 C28 C29 119.6(3) . . ?
C30 C29 C28 118.1(3) . . ?
N9 C30 C29 123.6(3) . . ?
N10 C31 C32 123.8(3) . . ?
C31 C32 C33 118.0(3) . . ?
C34 C33 C32 119.8(3) . . ?
C33 C34 C35 120.0(3) . . ?
N11 C35 N10 116.3(2) . . ?
N11 C35 C34 124.0(2) . . ?
N10 C35 C34 119.6(2) . . ?
N12 C36 N11 115.3(2) . . ?
N12 C36 C37 119.9(2) . . ?
N11 C36 C37 124.6(2) . . ?
C38 C37 C36 120.1(3) . . ?
C37 C38 C39 119.5(3) . . ?
C40 C39 C38 118.4(3) . . ?
N12 C40 C39 123.4(3) . . ?
C42 O1 C43 112.2(2) . . ?
O1 C42 C41 108.5(2) . . ?
O1 C43 C44 108.4(3) . . ?

_refine_diff_density_max         0.695
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_ic17222
_database_code_depnum_ccdc_archive 'CCDC 2033114'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H44 Cl6 N12 O Rh2 Zn2'
_chemical_formula_weight         1318.18

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'
Zn Zn 0.2839 1.4301 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.3384(15)
_cell_length_b                   11.8646(8)
_cell_length_c                   20.0326(14)
_cell_angle_alpha                90
_cell_angle_beta                 113.0623(14)
_cell_angle_gamma                90
_cell_volume                     4885.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4465
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.63

_exptl_crystal_description       block
_exptl_crystal_colour            pale-green
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_F_000             2632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.013
_shelx_estimated_absorpt_T_min   0.689
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_T_max  0.7521
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18565
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.982
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5626
_reflns_number_gt                4892
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0448P)²+23.1102P] 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         5626
_refine_ls_number_parameters     337
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.071
_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 0.05143(2) 0.05664(2) 0.24296(2) 0.01579(9) Uani 1 1 d . . . . .
Zn1 Zn 0.19903(2) 0.13125(4) 0.31286(2) 0.02190(12) Uani 1 1 d . . . . .
Cl1 Cl 0.15855(4) 0.02453(9) 0.21392(5) 0.0252(2) Uani 1 1 d . . . . .
Cl2 Cl 0.30483(5) 0.17086(11) 0.34519(6) 0.0369(3) Uani 1 1 d . . . . .
N1 N 0.18652(15) 0.0680(3) 0.40032(17) 0.0223(7) Uani 1 1 d . . . . .
N2 N 0.08829(14) -0.0285(3) 0.34072(16) 0.0190(6) Uani 1 1 d . . . . .
N3 N -0.01846(14) -0.0943(3) 0.31139(16) 0.0188(6) Uani 1 1 d . . . . .
N4 N 0.15666(15) 0.2848(3) 0.28724(17) 0.0221(7) Uani 1 1 d . . . . .
N5 N 0.06883(14) 0.2051(3) 0.30466(16) 0.0200(6) Uani 1 1 d . . . . .
N6 N -0.00492(14) 0.1402(3) 0.35233(16) 0.0195(6) Uani 1 1 d . . . . .
C1 C 0.2340(2) 0.1037(4) 0.4632(2) 0.0307(9) Uani 1 1 d . . . . .
H1 H 0.268249 0.147998 0.460131 0.037 Uiso 1 1 calc R U . . .
C2 C 0.2357(2) 0.0802(4) 0.5302(2) 0.0386(11) Uani 1 1 d . . . . .
H2 H 0.270115 0.106855 0.572693 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1853(2) 0.0157(4) 0.5346(2) 0.0359(10) Uani 1 1 d . . . . .
H3 H 0.184619 -0.002083 0.580578 0.043 Uiso 1 1 calc R U . . .
C4 C 0.1374(2) -0.0215(4) 0.4731(2) 0.0287(9) Uani 1 1 d . . . . .
H4 H 0.103070 -0.065530 0.476154 0.034 Uiso 1 1 calc R U . . .
C5 C 0.13752(17) 0.0041(3) 0.4038(2) 0.0212(7) Uani 1 1 d . . . . .
C6 C 0.04654(18) -0.1127(3) 0.34463(19) 0.0205(7) Uani 1 1 d . . . . .
C7 C 0.06954(19) -0.2176(3) 0.3770(2) 0.0255(8) Uani 1 1 d . . . . .
H7 H 0.115070 -0.229750 0.400682 0.031 Uiso 1 1 calc R U . . .
C8 C 0.0274(2) -0.3025(3) 0.3748(2) 0.0274(8) Uani 1 1 d . . . . .
H8 H 0.043230 -0.373147 0.397013 0.033 Uiso 1 1 calc R U . . .
C9 C -0.03918(19) -0.2834(3) 0.3395(2) 0.0247(8) Uani 1 1 d . . . . .
H9 H -0.069715 -0.340604 0.337020 0.030 Uiso 1 1 calc R U . . .
C10 C -0.05962(18) -0.1798(3) 0.3083(2) 0.0216(8) Uani 1 1 d . . . . .
H10 H -0.105006 -0.167499 0.283158 0.026 Uiso 1 1 calc R U . . .
C11 C 0.1890(2) 0.3752(4) 0.2769(2) 0.0297(9) Uani 1 1 d . . . . .
H11 H 0.227296 0.362532 0.268110 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1694(2) 0.4831(4) 0.2786(2) 0.0333(10) Uani 1 1 d . . . . .
H12 H 0.192693 0.544637 0.270074 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1143(2) 0.5007(4) 0.2932(2) 0.0331(10) Uani 1 1 d . . . . .
H13 H 0.100121 0.575288 0.296246 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0805(2) 0.4108(3) 0.3031(2) 0.0270(8) Uani 1 1 d . . . . .
H14 H 0.042909 0.422802 0.313278 0.032 Uiso 1 1 calc R U . . .
C15 C 0.10152(18) 0.3001(3) 0.29819(19) 0.0214(7) Uani 1 1 d . . . . .
C16 C 0.04708(17) 0.2055(3) 0.3604(2) 0.0204(7) Uani 1 1 d . . . . .
C17 C 0.08072(19) 0.2608(4) 0.4271(2) 0.0281(9) Uani 1 1 d . . . . .
H17 H 0.116137 0.309242 0.432209 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0627(2) 0.2454(4) 0.4841(2) 0.0351(10) Uani 1 1 d . . . . .
H18 H 0.085746 0.282200 0.529013 0.042 Uiso 1 1 calc R U . . .
C19 C 0.0104(2) 0.1752(4) 0.4759(2) 0.0350(10) Uani 1 1 d . . . . .
H19 H -0.002725 0.162443 0.515016 0.042 Uiso 1 1 calc R U . . .
C20 C -0.02155(19) 0.1249(4) 0.4098(2) 0.0275(9) Uani 1 1 d . . . . .
H20 H -0.057244 0.076771 0.404019 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2932(6) -0.188(2) 0.4463(7) 0.131(7) Uani 0.5 1 d D U P A 1
H21A H 0.281084 -0.114695 0.460796 0.157 Uiso 0.5 1 calc R U P A 1
H21B H 0.297687 -0.244849 0.484209 0.157 Uiso 0.5 1 calc R U P A 1
Cl3 Cl 0.2361(3) -0.2315(5) 0.3608(3) 0.1213(17) Uani 0.5 1 d D U P A 1
Cl4 Cl 0.3651(4) -0.1775(8) 0.4303(5) 0.184(3) Uani 0.5 1 d D U P A 1
C22 C 0.2695(12) -0.209(3) 0.4421(14) 0.190(7) Uani 0.5 1 d D . P B -2
H22A H 0.229906 -0.244266 0.407587 0.284 Uiso 0.5 1 calc R U P B -2
H22B H 0.298326 -0.266489 0.473264 0.284 Uiso 0.5 1 calc R U P B -2
H22C H 0.257988 -0.154496 0.472055 0.284 Uiso 0.5 1 calc R U P B -2
C23 C 0.3052(7) -0.1458(17) 0.3996(8) 0.106(6) Uani 0.5 1 d D U P B -2
H23A H 0.316966 -0.199706 0.368994 0.128 Uiso 0.5 1 calc R U P B -2
H23B H 0.276466 -0.087263 0.367780 0.128 Uiso 0.5 1 calc R U P B -2
O1 O 0.3614(7) -0.0962(15) 0.4509(9) 0.190(7) Uani 0.5 1 d D U P B -2
C24 C 0.4108(7) -0.0798(13) 0.4241(8) 0.092(5) Uani 0.5 1 d D U P B -2
H24A H 0.392917 -0.036193 0.378368 0.110 Uiso 0.5 1 calc R U P B -2
H24B H 0.425145 -0.153992 0.413115 0.110 Uiso 0.5 1 calc R U P B -2
C25 C 0.4677(7) -0.0191(16) 0.4770(11) 0.133(8) Uani 0.5 1 d D U P B -2
H25A H 0.500703 -0.009417 0.456607 0.200 Uiso 0.5 1 calc R U P B -2
H25B H 0.453822 0.054937 0.487271 0.200 Uiso 0.5 1 calc R U P B -2
H25C H 0.486033 -0.062804 0.522000 0.200 Uiso 0.5 1 calc R U P B -2


_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 N6 2.038(3) 2 ?
Rh1 N2 2.066(3) . ?
Rh1 N3 2.075(3) 2 ?
Rh1 N5 2.099(3) . ?
Rh1 Rh1 2.4221(5) 2 ?
Rh1 Cl1 2.7020(9) . ?
Rh1 Zn1 3.1621(5) . ?
Zn1 N1 2.024(3) . ?
Zn1 N4 2.025(3) . ?
Zn1 Cl1 2.2239(10) . ?
Zn1 Cl2 2.2419(11) . ?
N1 C5 1.355(5) . ?
N1 C1 1.359(5) . ?
N2 C5 1.366(5) . ?
N2 C6 1.389(5) . ?
N3 C10 1.354(5) . ?
N3 C6 1.357(5) . ?
N4 C15 1.345(5) . ?
N4 C11 1.354(5) . ?
N5 C15 1.376(5) . ?
N5 C16 1.382(4) . ?
N6 C16 1.352(5) . ?
N6 C20 1.353(5) . ?
C1 C2 1.356(6) . ?
C2 C3 1.392(6) . ?
C3 C4 1.352(6) . ?
C4 C5 1.422(5) . ?
C6 C7 1.404(5) . ?
C7 C8 1.368(6) . ?
C8 C9 1.392(6) . ?
C9 C10 1.373(6) . ?
C11 C12 1.358(6) . ?
C12 C13 1.387(6) . ?
C13 C14 1.366(6) . ?
C14 C15 1.411(6) . ?
C16 C17 1.411(5) . ?
C17 C18 1.364(6) . ?
C18 C19 1.392(6) . ?
C19 C20 1.371(6) . ?
C21 Cl4 1.760(10) . ?
C21 Cl3 1.765(10) . ?
C22 C23 1.564(10) . ?
C23 O1 1.404(9) . ?
O1 C24 1.417(9) . ?
C24 C25 1.483(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
N6 Rh1 N2 173.35(11) 2 . ?
N6 Rh1 N3 88.99(12) 2 2 ?
N2 Rh1 N3 90.19(12) . 2 ?
N6 Rh1 N5 92.98(12) 2 . ?
N2 Rh1 N5 86.51(12) . . ?
N3 Rh1 N5 168.24(11) 2 . ?
N6 Rh1 Rh1 87.16(8) 2 2 ?
N2 Rh1 Rh1 86.19(8) . 2 ?
N3 Rh1 Rh1 84.45(8) 2 2 ?
N5 Rh1 Rh1 84.08(8) . 2 ?
N6 Rh1 Cl1 92.08(8) 2 . ?
N2 Rh1 Cl1 94.44(8) . . ?
N3 Rh1 Cl1 85.85(8) 2 . ?
N5 Rh1 Cl1 105.65(8) . . ?
Rh1 Rh1 Cl1 170.27(2) 2 . ?
N6 Rh1 Zn1 109.82(8) 2 . ?
N2 Rh1 Zn1 75.99(8) . . ?
N3 Rh1 Zn1 124.62(8) 2 . ?
N5 Rh1 Zn1 65.40(8) . . ?
Rh1 Rh1 Zn1 145.145(16) 2 . ?
Cl1 Rh1 Zn1 43.70(2) . . ?
N1 Zn1 N4 110.12(13) . . ?
N1 Zn1 Cl1 114.49(10) . . ?
N4 Zn1 Cl1 107.46(9) . . ?
N1 Zn1 Cl2 108.37(9) . . ?
N4 Zn1 Cl2 102.70(9) . . ?
Cl1 Zn1 Cl2 113.04(4) . . ?
N1 Zn1 Rh1 78.81(9) . . ?
N4 Zn1 Rh1 80.61(9) . . ?
Cl1 Zn1 Rh1 57.08(2) . . ?
Cl2 Zn1 Rh1 170.04(3) . . ?
Zn1 Cl1 Rh1 79.22(3) . . ?
C5 N1 C1 118.7(3) . . ?
C5 N1 Zn1 129.8(3) . . ?
C1 N1 Zn1 111.4(3) . . ?
C5 N2 C6 117.8(3) . . ?
C5 N2 Rh1 128.0(3) . . ?
C6 N2 Rh1 112.2(2) . . ?
C10 N3 C6 118.6(3) . . ?
C10 N3 Rh1 121.8(3) . 2 ?
C6 N3 Rh1 119.2(2) . 2 ?
C15 N4 C11 119.8(3) . . ?
C15 N4 Zn1 116.5(3) . . ?
C11 N4 Zn1 121.8(3) . . ?
C15 N5 C16 116.2(3) . . ?
C15 N5 Rh1 127.9(2) . . ?
C16 N5 Rh1 115.8(2) . . ?
C16 N6 C20 118.9(3) . . ?
C16 N6 Rh1 119.3(2) . 2 ?
C20 N6 Rh1 121.5(3) . 2 ?
C2 C1 N1 124.2(4) . . ?
C1 C2 C3 117.8(4) . . ?
C4 C3 C2 119.5(4) . . ?
C3 C4 C5 121.2(4) . . ?
N1 C5 N2 119.0(3) . . ?
N1 C5 C4 118.7(3) . . ?
N2 C5 C4 122.3(3) . . ?
N3 C6 N2 118.0(3) . . ?
N3 C6 C7 119.8(3) . . ?
N2 C6 C7 122.1(3) . . ?
C8 C7 C6 121.0(4) . . ?
C7 C8 C9 118.7(4) . . ?
C10 C9 C8 118.4(4) . . ?
N3 C10 C9 123.4(4) . . ?
N4 C11 C12 123.1(4) . . ?
C11 C12 C13 118.0(4) . . ?
C14 C13 C12 120.0(4) . . ?
C13 C14 C15 120.0(4) . . ?
N4 C15 N5 117.3(3) . . ?
N4 C15 C14 119.2(4) . . ?
N5 C15 C14 123.5(3) . . ?
N6 C16 N5 117.3(3) . . ?
N6 C16 C17 119.6(3) . . ?
N5 C16 C17 122.7(3) . . ?
C18 C17 C16 120.5(4) . . ?
C17 C18 C19 119.4(4) . . ?
C20 C19 C18 118.0(4) . . ?
N6 C20 C19 123.4(4) . . ?
Cl4 C21 Cl3 102.1(7) . . ?
O1 C23 C22 107.6(9) . . ?
C23 O1 C24 112.8(10) . . ?
O1 C24 C25 111.8(9) . . ?

_refine_diff_density_max         1.398
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_ic17218
_database_code_depnum_ccdc_archive 'CCDC 2033111'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Cl2 N12 Ni O Rh2'
_chemical_formula_weight         1090.32

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'
Ni Ni 0.3393 1.1124 '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                   15.9696(7)
_cell_length_b                   15.7425(8)
_cell_length_c                   16.9763(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.6045(12)
_cell_angle_gamma                90
_cell_volume                     4219.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6762
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.27

_exptl_crystal_description       block
_exptl_crystal_colour            'Olive green'
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.394
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7221
_exptl_absorpt_correction_T_max  0.8291
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32210
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.773
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9688
_reflns_number_gt                7998
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0250P)²+3.7573P] 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         9688
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.75308(2) 0.02136(2) 0.75928(2) 0.01481(6) Uani 1 1 d . . . . .
Rh2 Rh 0.6514(3) 0.0840(3) 0.8250(3) 0.0146(3) Uani 0.505(2) 1 d . . P A 1
Ni1 Ni 0.8640(5) -0.0507(5) 0.6932(5) 0.0148(3) Uani 0.505(2) 1 d . . P A 1
Rh2' Rh 0.8576(3) -0.0423(3) 0.6975(3) 0.0148(3) Uani 0.495(2) 1 d . . P A 2
Ni1' Ni 0.6451(5) 0.0882(6) 0.8320(5) 0.0146(3) Uani 0.495(2) 1 d . . P A 2
Cl1 Cl 0.96628(5) -0.11179(5) 0.62776(5) 0.02411(17) Uani 1 1 d . . . . .
Cl2 Cl 0.54372(5) 0.15611(5) 0.89194(5) 0.02418(17) Uani 1 1 d . . . . .
N1 N 0.88480(15) -0.12101(15) 0.79780(14) 0.0169(5) Uani 1 1 d . . . . .
N2 N 0.81093(15) -0.02508(15) 0.86521(14) 0.0166(5) Uani 1 1 d . . . . .
N3 N 0.74036(15) 0.07698(15) 0.92909(14) 0.0174(5) Uani 1 1 d . . . . .
N4 N 0.82198(15) 0.04465(15) 0.60576(14) 0.0165(5) Uani 1 1 d . . . . .
N5 N 0.69593(15) 0.06903(15) 0.65494(14) 0.0151(5) Uani 1 1 d . . . . .
N6 N 0.57584(15) 0.08118(15) 0.71495(14) 0.0168(5) Uani 1 1 d . . . . .
N7 N 0.76030(15) -0.12455(15) 0.64458(14) 0.0162(5) Uani 1 1 d . . . . .
N8 N 0.68103(15) -0.08448(15) 0.74247(14) 0.0160(5) Uani 1 1 d . . . . .
N9 N 0.60840(15) -0.03805(15) 0.84267(14) 0.0159(5) Uani 1 1 d . . . . .
N10 N 0.94019(15) 0.04523(15) 0.75720(14) 0.0164(5) Uani 1 1 d . . . . .
N11 N 0.82494(15) 0.12693(14) 0.77812(14) 0.0155(5) Uani 1 1 d . . . . .
N12 N 0.70388(15) 0.20014(14) 0.79676(14) 0.0158(5) Uani 1 1 d . . . . .
C1 C 0.93072(19) -0.19343(19) 0.79724(19) 0.0226(7) Uani 1 1 d . . . . .
H1 H 0.948146 -0.210235 0.748446 0.027 Uiso 1 1 calc R U . . .
C2 C 0.9535(2) -0.2438(2) 0.8627(2) 0.0274(7) Uani 1 1 d . . . . .
H2 H 0.988038 -0.292483 0.859920 0.033 Uiso 1 1 calc R U . . .
C3 C 0.9246(2) -0.2216(2) 0.9335(2) 0.0278(7) Uani 1 1 d . . . . .
H3 H 0.937924 -0.255735 0.979847 0.033 Uiso 1 1 calc R U . . .
C4 C 0.8767(2) -0.1498(2) 0.93492(19) 0.0234(7) Uani 1 1 d . . . . .
H4 H 0.855509 -0.134922 0.982446 0.028 Uiso 1 1 calc R U . . .
C5 C 0.85824(18) -0.09751(18) 0.86725(17) 0.0170(6) Uani 1 1 d . . . . .
C6 C 0.80909(19) 0.02511(18) 0.93074(17) 0.0171(6) Uani 1 1 d . . . . .
C7 C 0.8762(2) 0.0316(2) 0.99441(19) 0.0238(7) Uani 1 1 d . . . . .
H7 H 0.924456 -0.003944 0.995484 0.029 Uiso 1 1 calc R U . . .
C8 C 0.8728(2) 0.0884(2) 1.05469(19) 0.0291(8) Uani 1 1 d . . . . .
H8 H 0.918791 0.093260 1.096943 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8013(2) 0.1391(2) 1.05358(19) 0.0292(8) Uani 1 1 d . . . . .
H9 H 0.796537 0.177875 1.095580 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7379(2) 0.13137(19) 0.98999(18) 0.0234(7) Uani 1 1 d . . . . .
H10 H 0.689329 0.166446 0.988770 0.028 Uiso 1 1 calc R U . . .
C11 C 0.8768(2) 0.06382(19) 0.55493(18) 0.0222(7) Uani 1 1 d . . . . .
H11 H 0.930612 0.036798 0.562441 0.027 Uiso 1 1 calc R U . . .
C12 C 0.8589(2) 0.1202(2) 0.49316(19) 0.0268(7) Uani 1 1 d . . . . .
H12 H 0.898919 0.131062 0.458225 0.032 Uiso 1 1 calc R U . . .
C13 C 0.7811(2) 0.16091(19) 0.48284(19) 0.0251(7) Uani 1 1 d . . . . .
H13 H 0.766417 0.199596 0.440046 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7255(2) 0.14468(19) 0.53513(17) 0.0209(6) Uani 1 1 d . . . . .
H14 H 0.672859 0.173806 0.529395 0.025 Uiso 1 1 calc R U . . .
C15 C 0.74525(19) 0.08569(18) 0.59702(17) 0.0174(6) Uani 1 1 d . . . . .
C16 C 0.61012(18) 0.07814(17) 0.64584(17) 0.0156(6) Uani 1 1 d . . . . .
C17 C 0.5553(2) 0.07727(19) 0.57274(18) 0.0230(7) Uani 1 1 d . . . . .
H17 H 0.577914 0.079786 0.524116 0.028 Uiso 1 1 calc R U . . .
C18 C 0.4694(2) 0.0728(2) 0.57151(19) 0.0253(7) Uani 1 1 d . . . . .
H18 H 0.432690 0.072110 0.522010 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4358(2) 0.0693(2) 0.6422(2) 0.0270(7) Uani 1 1 d . . . . .
H19 H 0.376622 0.063552 0.642342 0.032 Uiso 1 1 calc R U . . .
C20 C 0.49146(19) 0.07442(19) 0.71169(19) 0.0225(7) Uani 1 1 d . . . . .
H20 H 0.469129 0.073118 0.760499 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7664(2) -0.16447(19) 0.57510(18) 0.0224(7) Uani 1 1 d . . . . .
H21 H 0.818017 -0.159510 0.554046 0.027 Uiso 1 1 calc R U . . .
C22 C 0.7028(2) -0.2114(2) 0.53341(18) 0.0254(7) Uani 1 1 d . . . . .
H22 H 0.710565 -0.239449 0.485463 0.030 Uiso 1 1 calc R U . . .
C23 C 0.6267(2) -0.2170(2) 0.56302(18) 0.0244(7) Uani 1 1 d . . . . .
H23 H 0.581185 -0.249152 0.535399 0.029 Uiso 1 1 calc R U . . .
C24 C 0.6176(2) -0.17609(19) 0.63206(18) 0.0222(7) Uani 1 1 d . . . . .
H24 H 0.564909 -0.178378 0.651644 0.027 Uiso 1 1 calc R U . . .
C25 C 0.68596(18) -0.13029(17) 0.67466(17) 0.0158(6) Uani 1 1 d . . . . .
C26 C 0.62629(17) -0.10304(18) 0.79512(16) 0.0153(6) Uani 1 1 d . . . . .
C27 C 0.59330(19) -0.18477(18) 0.80531(18) 0.0200(6) Uani 1 1 d . . . . .
H27 H 0.607735 -0.230801 0.773739 0.024 Uiso 1 1 calc R U . . .
C28 C 0.5403(2) -0.1978(2) 0.86090(18) 0.0239(7) Uani 1 1 d . . . . .
H28 H 0.516244 -0.252308 0.866359 0.029 Uiso 1 1 calc R U . . .
C29 C 0.5220(2) -0.1313(2) 0.90896(18) 0.0230(7) Uani 1 1 d . . . . .
H29 H 0.485465 -0.139073 0.947733 0.028 Uiso 1 1 calc R U . . .
C30 C 0.55810(19) -0.0540(2) 0.89881(17) 0.0200(6) Uani 1 1 d . . . . .
H30 H 0.547370 -0.008826 0.933036 0.024 Uiso 1 1 calc R U . . .
C31 C 1.02426(19) 0.02892(19) 0.77145(18) 0.0215(7) Uani 1 1 d . . . . .
H31 H 1.044376 -0.021046 0.749097 0.026 Uiso 1 1 calc R U . . .
C32 C 1.0819(2) 0.0802(2) 0.81613(19) 0.0249(7) Uani 1 1 d . . . . .
H32 H 1.140517 0.066798 0.823624 0.030 Uiso 1 1 calc R U . . .
C33 C 1.0526(2) 0.1523(2) 0.85036(18) 0.0238(7) Uani 1 1 d . . . . .
H33 H 1.091185 0.189218 0.881756 0.029 Uiso 1 1 calc R U . . .
C34 C 0.96748(19) 0.16989(19) 0.83843(17) 0.0202(6) Uani 1 1 d . . . . .
H34 H 0.946860 0.218395 0.862739 0.024 Uiso 1 1 calc R U . . .
C35 C 0.91067(18) 0.11642(18) 0.79042(17) 0.0165(6) Uani 1 1 d . . . . .
C36 C 0.78559(18) 0.20329(18) 0.78148(17) 0.0167(6) Uani 1 1 d . . . . .
C37 C 0.8205(2) 0.28231(19) 0.76430(17) 0.0216(7) Uani 1 1 d . . . . .
H37 H 0.877686 0.285237 0.755188 0.026 Uiso 1 1 calc R U . . .
C38 C 0.7727(2) 0.35467(19) 0.76067(19) 0.0250(7) Uani 1 1 d . . . . .
H38 H 0.796792 0.407862 0.749956 0.030 Uiso 1 1 calc R U . . .
C39 C 0.6887(2) 0.3497(2) 0.77278(19) 0.0265(7) Uani 1 1 d . . . . .
H39 H 0.653934 0.398971 0.769302 0.032 Uiso 1 1 calc R U . . .
C40 C 0.6574(2) 0.27214(19) 0.78983(18) 0.0216(7) Uani 1 1 d . . . . .
H40 H 0.599725 0.268683 0.797228 0.026 Uiso 1 1 calc R U . . .
O1 O 0.73447(15) 0.56671(16) 0.75048(15) 0.0345(6) Uani 1 1 d . . . . .
C41 C 0.6693(2) 0.5496(3) 0.6173(2) 0.0465(10) Uani 1 1 d . . . . .
H41A H 0.719768 0.523476 0.601085 0.070 Uiso 1 1 calc R U . . .
H41B H 0.637869 0.580318 0.572082 0.070 Uiso 1 1 calc R U . . .
H41C H 0.633186 0.505333 0.634925 0.070 Uiso 1 1 calc R U . . .
C42 C 0.6968(2) 0.6131(2) 0.6874(2) 0.0354(9) Uani 1 1 d . . . . .
H42A H 0.736919 0.655574 0.671700 0.042 Uiso 1 1 calc R U . . .
H42B H 0.646746 0.643355 0.701437 0.042 Uiso 1 1 calc R U . . .
C43 C 0.7738(2) 0.6214(2) 0.8127(2) 0.0384(9) Uani 1 1 d . . . . .
H43A H 0.730746 0.657854 0.832174 0.046 Uiso 1 1 calc R U . . .
H43B H 0.816035 0.658364 0.792573 0.046 Uiso 1 1 calc R U . . .
C44 C 0.8153(2) 0.5675(2) 0.8774(2) 0.0300(8) Uani 1 1 d . . . . .
H44A H 0.772759 0.532058 0.897689 0.045 Uiso 1 1 calc R U . . .
H44B H 0.843747 0.603287 0.920495 0.045 Uiso 1 1 calc R U . . .
H44C H 0.857094 0.530980 0.857284 0.045 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
Rh1 N5 2.013(2) . ?
Rh1 N11 2.018(2) . ?
Rh1 N8 2.021(2) . ?
Rh1 N2 2.031(2) . ?
Rh1 Rh2 2.323(4) . ?
Rh1 Rh2' 2.327(4) . ?
Rh1 Ni1' 2.498(7) . ?
Rh1 Ni1 2.505(7) . ?
Rh2 N6 2.068(6) . ?
Rh2 N9 2.078(6) . ?
Rh2 N12 2.096(6) . ?
Rh2 N3 2.098(6) . ?
Rh2 Cl2 2.474(4) . ?
Ni1 N1 2.077(9) . ?
Ni1 N7 2.090(9) . ?
Ni1 N10 2.132(9) . ?
Ni1 N4 2.146(9) . ?
Ni1 Cl1 2.317(7) . ?
Rh2' N10 2.066(6) . ?
Rh2' N4 2.087(6) . ?
Rh2' N1 2.099(6) . ?
Rh2' N7 2.116(6) . ?
Rh2' Cl1 2.495(4) . ?
Ni1' N3 2.076(9) . ?
Ni1' N9 2.087(9) . ?
Ni1' N12 2.124(9) . ?
Ni1' N6 2.128(9) . ?
Ni1' Cl2 2.301(7) . ?
N1 C1 1.356(4) . ?
N1 C5 1.363(4) . ?
N2 C5 1.365(4) . ?
N2 C6 1.368(4) . ?
N3 C10 1.347(4) . ?
N3 C6 1.365(4) . ?
N4 C11 1.352(4) . ?
N4 C15 1.373(4) . ?
N5 C16 1.363(4) . ?
N5 C15 1.374(4) . ?
N6 C20 1.345(4) . ?
N6 C16 1.368(4) . ?
N7 C21 1.353(4) . ?
N7 C25 1.364(4) . ?
N8 C25 1.371(4) . ?
N8 C26 1.372(4) . ?
N9 C30 1.359(4) . ?
N9 C26 1.360(4) . ?
N10 C31 1.353(4) . ?
N10 C35 1.370(4) . ?
N11 C36 1.362(4) . ?
N11 C35 1.364(4) . ?
N12 C40 1.350(4) . ?
N12 C36 1.369(4) . ?
C1 C2 1.369(4) . ?
C2 C3 1.396(5) . ?
C3 C4 1.366(4) . ?
C4 C5 1.408(4) . ?
C6 C7 1.408(4) . ?
C7 C8 1.367(4) . ?
C8 C9 1.391(5) . ?
C9 C10 1.370(4) . ?
C11 C12 1.371(4) . ?
C12 C13 1.387(4) . ?
C13 C14 1.369(4) . ?
C14 C15 1.402(4) . ?
C16 C17 1.408(4) . ?
C17 C18 1.371(4) . ?
C18 C19 1.386(5) . ?
C19 C20 1.370(4) . ?
C21 C22 1.364(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.364(4) . ?
C24 C25 1.414(4) . ?
C26 C27 1.411(4) . ?
C27 C28 1.374(4) . ?
C28 C29 1.385(4) . ?
C29 C30 1.369(4) . ?
C31 C32 1.365(4) . ?
C32 C33 1.388(5) . ?
C33 C34 1.372(4) . ?
C34 C35 1.405(4) . ?
C36 C37 1.411(4) . ?
C37 C38 1.367(4) . ?
C38 C39 1.390(5) . ?
C39 C40 1.367(4) . ?
O1 C42 1.360(4) . ?
O1 C43 1.433(4) . ?
C41 C42 1.565(5) . ?
C43 C44 1.465(5) . ?

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
N5 Rh1 N11 90.26(9) . . ?
N5 Rh1 N8 90.55(9) . . ?
N11 Rh1 N8 179.01(9) . . ?
N5 Rh1 N2 179.20(10) . . ?
N11 Rh1 N2 89.06(9) . . ?
N8 Rh1 N2 90.13(10) . . ?
N5 Rh1 Rh2 90.40(15) . . ?
N11 Rh1 Rh2 89.76(15) . . ?
N8 Rh1 Rh2 89.66(15) . . ?
N2 Rh1 Rh2 89.18(15) . . ?
N5 Rh1 Rh2' 91.43(15) . . ?
N11 Rh1 Rh2' 89.82(14) . . ?
N8 Rh1 Rh2' 90.74(14) . . ?
N2 Rh1 Rh2' 88.99(15) . . ?
N5 Rh1 Ni1' 91.3(2) . . ?
N11 Rh1 Ni1' 89.6(2) . . ?
N8 Rh1 Ni1' 89.8(2) . . ?
N2 Rh1 Ni1' 88.3(2) . . ?
Rh2' Rh1 Ni1' 177.2(2) . . ?
N5 Rh1 Ni1 91.9(2) . . ?
N11 Rh1 Ni1 91.2(2) . . ?
N8 Rh1 Ni1 89.4(2) . . ?
N2 Rh1 Ni1 88.6(2) . . ?
Rh2 Rh1 Ni1 177.6(2) . . ?
N6 Rh2 N9 87.1(2) . . ?
N6 Rh2 N12 90.7(2) . . ?
N9 Rh2 N12 172.7(2) . . ?
N6 Rh2 N3 172.0(2) . . ?
N9 Rh2 N3 91.5(2) . . ?
N12 Rh2 N3 89.7(2) . . ?
N6 Rh2 Rh1 84.97(16) . . ?
N9 Rh2 Rh1 86.93(17) . . ?
N12 Rh2 Rh1 85.91(17) . . ?
N3 Rh2 Rh1 87.04(19) . . ?
N6 Rh2 Cl2 94.2(2) . . ?
N9 Rh2 Cl2 95.18(19) . . ?
N12 Rh2 Cl2 91.96(18) . . ?
N3 Rh2 Cl2 93.84(17) . . ?
Rh1 Rh2 Cl2 177.7(3) . . ?
N1 Ni1 N7 93.3(4) . . ?
N1 Ni1 N10 86.3(3) . . ?
N7 Ni1 N10 162.5(4) . . ?
N1 Ni1 N4 163.2(4) . . ?
N7 Ni1 N4 88.2(3) . . ?
N10 Ni1 N4 87.3(3) . . ?
N1 Ni1 Cl1 98.9(3) . . ?
N7 Ni1 Cl1 98.8(3) . . ?
N10 Ni1 Cl1 98.6(3) . . ?
N4 Ni1 Cl1 97.4(3) . . ?
N1 Ni1 Rh1 83.8(3) . . ?
N7 Ni1 Rh1 81.8(3) . . ?
N10 Ni1 Rh1 80.7(2) . . ?
N4 Ni1 Rh1 79.9(2) . . ?
Cl1 Ni1 Rh1 177.2(4) . . ?
N10 Rh2' N4 90.7(2) . . ?
N10 Rh2' N1 87.5(2) . . ?
N4 Rh2' N1 173.2(2) . . ?
N10 Rh2' N7 172.2(2) . . ?
N4 Rh2' N7 89.1(2) . . ?
N1 Rh2' N7 91.9(2) . . ?
N10 Rh2' Rh1 86.54(16) . . ?
N4 Rh2' Rh1 85.43(16) . . ?
N1 Rh2' Rh1 87.91(19) . . ?
N7 Rh2' Rh1 85.66(19) . . ?
N10 Rh2' Cl1 95.0(2) . . ?
N4 Rh2' Cl1 93.7(2) . . ?
N1 Rh2' Cl1 92.97(17) . . ?
N7 Rh2' Cl1 92.82(16) . . ?
Rh1 Rh2' Cl1 178.3(3) . . ?
N3 Ni1' N9 91.9(4) . . ?
N3 Ni1' N12 89.6(4) . . ?
N9 Ni1' N12 162.9(4) . . ?
N3 Ni1' N6 162.5(4) . . ?
N9 Ni1' N6 85.3(3) . . ?
N12 Ni1' N6 88.3(3) . . ?
N3 Ni1' Cl2 99.7(3) . . ?
N9 Ni1' Cl2 100.3(3) . . ?
N12 Ni1' Cl2 96.2(3) . . ?
N6 Ni1' Cl2 97.8(3) . . ?
N3 Ni1' Rh1 83.0(3) . . ?
N9 Ni1' Rh1 82.3(3) . . ?
N12 Ni1' Rh1 81.0(3) . . ?
N6 Ni1' Rh1 79.5(2) . . ?
Cl2 Ni1' Rh1 176.1(4) . . ?
C1 N1 C5 118.2(3) . . ?
C1 N1 Ni1 117.4(3) . . ?
C5 N1 Ni1 124.4(3) . . ?
C1 N1 Rh2' 122.5(2) . . ?
C5 N1 Rh2' 119.3(2) . . ?
C5 N2 C6 122.7(2) . . ?
C5 N2 Rh1 119.99(19) . . ?
C6 N2 Rh1 116.72(19) . . ?
C10 N3 C6 118.7(3) . . ?
C10 N3 Ni1' 117.0(3) . . ?
C6 N3 Ni1' 123.9(3) . . ?
C10 N3 Rh2 121.3(2) . . ?
C6 N3 Rh2 119.3(2) . . ?
C11 N4 C15 118.6(2) . . ?
C11 N4 Rh2' 119.5(2) . . ?
C15 N4 Rh2' 121.9(2) . . ?
C11 N4 Ni1 115.6(3) . . ?
C15 N4 Ni1 125.8(3) . . ?
C16 N5 C15 125.0(2) . . ?
C16 N5 Rh1 117.04(18) . . ?
C15 N5 Rh1 117.91(19) . . ?
C20 N6 C16 119.3(3) . . ?
C20 N6 Rh2 119.0(2) . . ?
C16 N6 Rh2 121.4(2) . . ?
C20 N6 Ni1' 114.9(3) . . ?
C16 N6 Ni1' 125.7(3) . . ?
C21 N7 C25 118.4(3) . . ?
C21 N7 Ni1 116.6(3) . . ?
C25 N7 Ni1 124.9(3) . . ?
C21 N7 Rh2' 120.7(2) . . ?
C25 N7 Rh2' 120.4(2) . . ?
C25 N8 C26 123.9(2) . . ?
C25 N8 Rh1 116.71(18) . . ?
C26 N8 Rh1 119.23(18) . . ?
C30 N9 C26 118.4(2) . . ?
C30 N9 Rh2 121.0(2) . . ?
C26 N9 Rh2 120.5(2) . . ?
C30 N9 Ni1' 116.1(3) . . ?
C26 N9 Ni1' 125.3(3) . . ?
C31 N10 C35 118.4(3) . . ?
C31 N10 Rh2' 120.3(2) . . ?
C35 N10 Rh2' 120.9(2) . . ?
C31 N10 Ni1 115.6(3) . . ?
C35 N10 Ni1 125.7(3) . . ?
C36 N11 C35 124.0(2) . . ?
C36 N11 Rh1 118.60(19) . . ?
C35 N11 Rh1 117.29(18) . . ?
C40 N12 C36 118.7(2) . . ?
C40 N12 Rh2 121.3(2) . . ?
C36 N12 Rh2 120.0(2) . . ?
C40 N12 Ni1' 117.5(3) . . ?
C36 N12 Ni1' 123.9(3) . . ?
N1 C1 C2 124.0(3) . . ?
C1 C2 C3 118.2(3) . . ?
C4 C3 C2 118.7(3) . . ?
C3 C4 C5 121.3(3) . . ?
N1 C5 N2 116.6(3) . . ?
N1 C5 C4 119.5(3) . . ?
N2 C5 C4 123.8(3) . . ?
N3 C6 N2 116.3(3) . . ?
N3 C6 C7 119.3(3) . . ?
N2 C6 C7 124.0(3) . . ?
C8 C7 C6 120.7(3) . . ?
C7 C8 C9 119.4(3) . . ?
C10 C9 C8 117.9(3) . . ?
N3 C10 C9 123.9(3) . . ?
N4 C11 C12 123.5(3) . . ?
C11 C12 C13 118.4(3) . . ?
C14 C13 C12 119.2(3) . . ?
C13 C14 C15 121.0(3) . . ?
N4 C15 N5 115.5(3) . . ?
N4 C15 C14 119.3(3) . . ?
N5 C15 C14 125.0(3) . . ?
N5 C16 N6 115.5(2) . . ?
N5 C16 C17 125.5(3) . . ?
N6 C16 C17 118.7(3) . . ?
C18 C17 C16 120.2(3) . . ?
C17 C18 C19 120.3(3) . . ?
C20 C19 C18 117.3(3) . . ?
N6 C20 C19 123.9(3) . . ?
N7 C21 C22 124.0(3) . . ?
C21 C22 C23 118.1(3) . . ?
C24 C23 C22 119.6(3) . . ?
C23 C24 C25 120.4(3) . . ?
N7 C25 N8 116.2(2) . . ?
N7 C25 C24 119.4(3) . . ?
N8 C25 C24 124.1(3) . . ?
N9 C26 N8 115.9(2) . . ?
N9 C26 C27 119.9(3) . . ?
N8 C26 C27 124.1(3) . . ?
C28 C27 C26 120.0(3) . . ?
C27 C28 C29 119.8(3) . . ?
C30 C29 C28 117.9(3) . . ?
N9 C30 C29 123.9(3) . . ?
N10 C31 C32 123.7(3) . . ?
C31 C32 C33 118.4(3) . . ?
C34 C33 C32 119.4(3) . . ?
C33 C34 C35 120.3(3) . . ?
N11 C35 N10 115.8(3) . . ?
N11 C35 C34 124.2(3) . . ?
N10 C35 C34 119.8(3) . . ?
N11 C36 N12 115.8(2) . . ?
N11 C36 C37 124.8(3) . . ?
N12 C36 C37 119.2(3) . . ?
C38 C37 C36 120.6(3) . . ?
C37 C38 C39 119.4(3) . . ?
C40 C39 C38 118.2(3) . . ?
N12 C40 C39 123.7(3) . . ?
C42 O1 C43 110.6(3) . . ?
O1 C42 C41 107.3(3) . . ?
O1 C43 C44 107.7(3) . . ?

_refine_diff_density_max         0.855
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_ic17221
_database_code_depnum_ccdc_archive 'CCDC 2033108'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Cl2 Mn N12 O Rh2'
_chemical_formula_weight         1086.55

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'
Mn Mn 0.3368 0.7283 '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                   16.0445(8)
_cell_length_b                   15.7818(8)
_cell_length_c                   17.0632(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.5713(12)
_cell_angle_gamma                90
_cell_volume                     4272.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8247
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            'Olive green'
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             2188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.232
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32563
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.283
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9815
_reflns_number_gt                8822
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0107P)²+24.4128P] 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         9815
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_restrained_S_all      1.220
_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 0.75392(2) 0.01870(2) 0.75968(2) 0.01300(8) Uani 1 1 d . . . . .
Rh2 Rh 0.65156(10) 0.08029(10) 0.82559(9) 0.0139(2) Uani 0.600(3) 1 d . . P A 1
Mn1 Mn 0.8683(5) -0.0525(5) 0.6864(5) 0.0160(6) Uani 0.600(3) 1 d . . P A 1
Rh2' Rh 0.8571(4) -0.0422(4) 0.6953(4) 0.0160(6) Uani 0.400(3) 1 d . . P A 2
Mn1' Mn 0.6428(4) 0.0917(3) 0.8380(3) 0.0139(2) Uani 0.400(3) 1 d . . P A 2
Cl1 Cl 0.96996(8) -0.11249(8) 0.62092(8) 0.0286(3) Uani 1 1 d . . . . .
Cl2 Cl 0.54399(8) 0.15541(9) 0.89739(8) 0.0316(3) Uani 1 1 d . . . . .
N1 N 0.8866(2) -0.1233(2) 0.7977(2) 0.0201(8) Uani 1 1 d . . . . .
N2 N 0.8123(2) -0.0292(2) 0.8644(2) 0.0163(8) Uani 1 1 d . . . . .
N3 N 0.7438(3) 0.0727(2) 0.9303(2) 0.0205(8) Uani 1 1 d . . . . .
N4 N 0.8180(2) 0.0483(2) 0.6035(2) 0.0185(8) Uani 1 1 d . . . . .
N5 N 0.6948(2) 0.0685(2) 0.6564(2) 0.0158(8) Uani 1 1 d . . . . .
N6 N 0.5758(2) 0.0782(2) 0.7167(2) 0.0165(8) Uani 1 1 d . . . . .
N7 N 0.7573(2) -0.1265(2) 0.6421(2) 0.0187(8) Uani 1 1 d . . . . .
N8 N 0.6817(2) -0.0865(2) 0.7415(2) 0.0153(7) Uani 1 1 d . . . . .
N9 N 0.6094(2) -0.0426(2) 0.8421(2) 0.0160(8) Uani 1 1 d . . . . .
N10 N 0.9413(2) 0.0478(2) 0.7575(2) 0.0188(8) Uani 1 1 d . . . . .
N11 N 0.8246(2) 0.1247(2) 0.7793(2) 0.0169(8) Uani 1 1 d . . . . .
N12 N 0.7038(2) 0.1985(2) 0.7965(2) 0.0189(8) Uani 1 1 d . . . . .
C1 C 0.9329(3) -0.1947(3) 0.7971(3) 0.0282(11) Uani 1 1 d . . . . .
H1 H 0.951157 -0.210526 0.748714 0.034 Uiso 1 1 calc R U . . .
C2 C 0.9551(3) -0.2454(3) 0.8615(4) 0.0335(13) Uani 1 1 d . . . . .
H2 H 0.990047 -0.293565 0.858601 0.040 Uiso 1 1 calc R U . . .
C3 C 0.9254(4) -0.2247(3) 0.9312(4) 0.0343(13) Uani 1 1 d . . . . .
H3 H 0.938243 -0.259581 0.976789 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8774(3) -0.1538(3) 0.9335(3) 0.0270(11) Uani 1 1 d . . . . .
H4 H 0.855690 -0.139830 0.980740 0.032 Uiso 1 1 calc R U . . .
C5 C 0.8596(3) -0.1009(3) 0.8662(3) 0.0185(9) Uani 1 1 d . . . . .
C6 C 0.8115(3) 0.0207(3) 0.9302(3) 0.0195(9) Uani 1 1 d . . . . .
C7 C 0.8793(4) 0.0266(3) 0.9925(3) 0.0286(11) Uani 1 1 d . . . . .
H7 H 0.927213 -0.008862 0.992637 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8768(4) 0.0831(4) 1.0529(3) 0.0388(15) Uani 1 1 d . . . . .
H8 H 0.922909 0.087111 1.094710 0.047 Uiso 1 1 calc R U . . .
C9 C 0.8072(5) 0.1339(4) 1.0529(3) 0.0408(15) Uani 1 1 d . . . . .
H9 H 0.804298 0.173345 1.094523 0.049 Uiso 1 1 calc R U . . .
C10 C 0.7424(4) 0.1263(3) 0.9916(3) 0.0299(12) Uani 1 1 d . . . . .
H10 H 0.693812 0.160590 0.992244 0.036 Uiso 1 1 calc R U . . .
C11 C 0.8697(3) 0.0683(3) 0.5503(3) 0.0258(11) Uani 1 1 d . . . . .
H11 H 0.923297 0.041550 0.555328 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8492(4) 0.1250(3) 0.4898(3) 0.0302(12) Uani 1 1 d . . . . .
H12 H 0.886736 0.135971 0.452860 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7723(4) 0.1657(3) 0.4838(3) 0.0285(11) Uani 1 1 d . . . . .
H13 H 0.755997 0.205314 0.442412 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7197(3) 0.1486(3) 0.5383(3) 0.0229(10) Uani 1 1 d . . . . .
H14 H 0.667505 0.177721 0.535404 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7422(3) 0.0882(3) 0.5983(3) 0.0177(9) Uani 1 1 d . . . . .
C16 C 0.6096(3) 0.0761(3) 0.6471(3) 0.0170(9) Uani 1 1 d . . . . .
C17 C 0.5542(3) 0.0748(3) 0.5749(3) 0.0223(10) Uani 1 1 d . . . . .
H17 H 0.576220 0.077315 0.526266 0.027 Uiso 1 1 calc R U . . .
C18 C 0.4694(3) 0.0699(3) 0.5739(3) 0.0258(11) Uani 1 1 d . . . . .
H18 H 0.432548 0.069358 0.524880 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4366(3) 0.0657(3) 0.6448(3) 0.0295(12) Uani 1 1 d . . . . .
H19 H 0.377709 0.059513 0.644954 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4911(3) 0.0707(3) 0.7141(3) 0.0248(11) Uani 1 1 d . . . . .
H20 H 0.468802 0.068809 0.762648 0.030 Uiso 1 1 calc R U . . .
C21 C 0.7617(3) -0.1659(3) 0.5725(3) 0.0263(11) Uani 1 1 d . . . . .
H21 H 0.812925 -0.161484 0.551107 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6976(4) -0.2116(3) 0.5309(3) 0.0283(11) Uani 1 1 d . . . . .
H22 H 0.704578 -0.240025 0.483200 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6219(4) -0.2149(3) 0.5609(3) 0.0265(11) Uani 1 1 d . . . . .
H23 H 0.575323 -0.244945 0.533199 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6147(3) -0.1746(3) 0.6310(3) 0.0221(10) Uani 1 1 d . . . . .
H24 H 0.562641 -0.176076 0.651170 0.027 Uiso 1 1 calc R U . . .
C25 C 0.6838(3) -0.1313(3) 0.6727(3) 0.0157(9) Uani 1 1 d . . . . .
C26 C 0.6273(3) -0.1066(3) 0.7935(3) 0.0154(9) Uani 1 1 d . . . . .
C27 C 0.5936(3) -0.1875(3) 0.8025(3) 0.0204(10) Uani 1 1 d . . . . .
H27 H 0.607533 -0.232934 0.770218 0.024 Uiso 1 1 calc R U . . .
C28 C 0.5409(3) -0.2017(3) 0.8571(3) 0.0256(11) Uani 1 1 d . . . . .
H28 H 0.516960 -0.256194 0.861492 0.031 Uiso 1 1 calc R U . . .
C29 C 0.5224(3) -0.1365(3) 0.9062(3) 0.0256(11) Uani 1 1 d . . . . .
H29 H 0.485415 -0.145093 0.944081 0.031 Uiso 1 1 calc R U . . .
C30 C 0.5593(3) -0.0596(3) 0.8982(3) 0.0246(10) Uani 1 1 d . . . . .
H30 H 0.549451 -0.015512 0.933622 0.030 Uiso 1 1 calc R U . . .
C31 C 1.0251(3) 0.0332(3) 0.7717(3) 0.0268(11) Uani 1 1 d . . . . .
H31 H 1.046288 -0.015544 0.748674 0.032 Uiso 1 1 calc R U . . .
C32 C 1.0812(3) 0.0848(4) 0.8174(3) 0.0315(12) Uani 1 1 d . . . . .
H32 H 1.139918 0.073214 0.824490 0.038 Uiso 1 1 calc R U . . .
C33 C 1.0501(3) 0.1543(4) 0.8528(3) 0.0302(12) Uani 1 1 d . . . . .
H33 H 1.087408 0.191055 0.885205 0.036 Uiso 1 1 calc R U . . .
C34 C 0.9651(3) 0.1699(3) 0.8411(3) 0.0241(10) Uani 1 1 d . . . . .
H34 H 0.943374 0.217078 0.866157 0.029 Uiso 1 1 calc R U . . .
C35 C 0.9100(3) 0.1161(3) 0.7919(3) 0.0177(9) Uani 1 1 d . . . . .
C36 C 0.7843(3) 0.2017(3) 0.7814(3) 0.0177(9) Uani 1 1 d . . . . .
C37 C 0.8200(3) 0.2799(3) 0.7639(3) 0.0247(10) Uani 1 1 d . . . . .
H37 H 0.876991 0.282462 0.755012 0.030 Uiso 1 1 calc R U . . .
C38 C 0.7723(4) 0.3522(3) 0.7597(3) 0.0303(12) Uani 1 1 d . . . . .
H38 H 0.796359 0.405180 0.748956 0.036 Uiso 1 1 calc R U . . .
C39 C 0.6885(4) 0.3476(3) 0.7714(3) 0.0329(13) Uani 1 1 d . . . . .
H39 H 0.653704 0.396530 0.766982 0.040 Uiso 1 1 calc R U . . .
C40 C 0.6579(3) 0.2707(3) 0.7894(3) 0.0274(11) Uani 1 1 d . . . . .
H40 H 0.600663 0.267571 0.797412 0.033 Uiso 1 1 calc R U . . .
O1 O 0.7347(2) 0.5665(2) 0.7485(2) 0.0269(8) Uani 1 1 d . . . . .
C41 C 0.6699(4) 0.5516(4) 0.6153(4) 0.0418(15) Uani 1 1 d . . . . .
H41A H 0.720508 0.527341 0.598229 0.063 Uiso 1 1 calc R U . . .
H41B H 0.637035 0.581662 0.570774 0.063 Uiso 1 1 calc R U . . .
H41C H 0.635691 0.506151 0.633171 0.063 Uiso 1 1 calc R U . . .
C42 C 0.6954(3) 0.6127(3) 0.6823(3) 0.0283(11) Uani 1 1 d . . . . .
H42A H 0.734834 0.655493 0.666557 0.034 Uiso 1 1 calc R U . . .
H42B H 0.645095 0.642481 0.695788 0.034 Uiso 1 1 calc R U . . .
C43 C 0.7727(4) 0.6201(4) 0.8108(3) 0.0324(12) Uani 1 1 d . . . . .
H43A H 0.729179 0.655871 0.829980 0.039 Uiso 1 1 calc R U . . .
H43B H 0.814430 0.657787 0.791292 0.039 Uiso 1 1 calc R U . . .
C44 C 0.8149(4) 0.5664(4) 0.8765(3) 0.0368(13) Uani 1 1 d . . . . .
H44A H 0.772738 0.531764 0.897673 0.055 Uiso 1 1 calc R U . . .
H44B H 0.843850 0.602685 0.918675 0.055 Uiso 1 1 calc R U . . .
H44C H 0.856092 0.529391 0.856583 0.055 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
Rh1 N11 2.020(4) . ?
Rh1 N8 2.022(4) . ?
Rh1 N5 2.031(4) . ?
Rh1 N2 2.035(4) . ?
Rh1 Rh2' 2.327(4) . ?
Rh1 Rh2 2.3360(12) . ?
Rh1 Mn1 2.622(5) . ?
Rh1 Mn1' 2.646(4) . ?
Rh2 N6 2.063(4) . ?
Rh2 N9 2.087(4) . ?
Rh2 N12 2.133(4) . ?
Rh2 N3 2.146(4) . ?
Rh2 Cl2 2.5527(17) . ?
Mn1 N7 2.170(10) . ?
Mn1 N1 2.186(10) . ?
Mn1 N4 2.201(10) . ?
Mn1 N10 2.219(9) . ?
Mn1 Cl1 2.313(5) . ?
Rh2' N10 2.131(8) . ?
Rh2' N4 2.144(8) . ?
Rh2' N1 2.161(8) . ?
Rh2' N7 2.174(8) . ?
Rh2' Cl1 2.608(4) . ?
Mn1' N3 2.107(7) . ?
Mn1' N12 2.122(7) . ?
Mn1' N9 2.190(7) . ?
Mn1' N6 2.195(7) . ?
Mn1' Cl2 2.243(4) . ?
N1 C1 1.350(6) . ?
N1 C5 1.353(6) . ?
N2 C5 1.360(6) . ?
N2 C6 1.373(6) . ?
N3 C10 1.349(6) . ?
N3 C6 1.362(6) . ?
N4 C11 1.355(6) . ?
N4 C15 1.360(6) . ?
N5 C16 1.358(6) . ?
N5 C15 1.372(6) . ?
N6 C20 1.359(6) . ?
N6 C16 1.377(6) . ?
N7 C21 1.352(6) . ?
N7 C25 1.361(6) . ?
N8 C26 1.372(6) . ?
N8 C25 1.375(6) . ?
N9 C26 1.364(6) . ?
N9 C30 1.366(6) . ?
N10 C31 1.350(6) . ?
N10 C35 1.359(6) . ?
N11 C35 1.362(6) . ?
N11 C36 1.379(6) . ?
N12 C40 1.353(6) . ?
N12 C36 1.356(6) . ?
C1 C2 1.363(8) . ?
C2 C3 1.385(8) . ?
C3 C4 1.362(7) . ?
C4 C5 1.415(7) . ?
C6 C7 1.407(7) . ?
C7 C8 1.368(8) . ?
C8 C9 1.375(9) . ?
C9 C10 1.366(8) . ?
C11 C12 1.369(7) . ?
C12 C13 1.381(8) . ?
C13 C14 1.373(7) . ?
C14 C15 1.406(7) . ?
C16 C17 1.409(6) . ?
C17 C18 1.360(7) . ?
C18 C19 1.390(8) . ?
C19 C20 1.364(7) . ?
C21 C22 1.365(8) . ?
C22 C23 1.388(8) . ?
C23 C24 1.373(7) . ?
C24 C25 1.403(6) . ?
C26 C27 1.404(6) . ?
C27 C28 1.367(7) . ?
C28 C29 1.385(7) . ?
C29 C30 1.366(7) . ?
C31 C32 1.368(8) . ?
C32 C33 1.381(8) . ?
C33 C34 1.370(7) . ?
C34 C35 1.410(7) . ?
C36 C37 1.411(7) . ?
C37 C38 1.369(7) . ?
C38 C39 1.390(8) . ?
C39 C40 1.361(8) . ?
O1 C42 1.411(6) . ?
O1 C43 1.423(6) . ?
C41 C42 1.505(8) . ?
C43 C44 1.486(8) . ?

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
N11 Rh1 N8 178.89(15) . . ?
N11 Rh1 N5 90.04(15) . . ?
N8 Rh1 N5 90.14(15) . . ?
N11 Rh1 N2 89.37(15) . . ?
N8 Rh1 N2 90.43(15) . . ?
N5 Rh1 N2 178.83(15) . . ?
N11 Rh1 Rh2' 89.95(19) . . ?
N8 Rh1 Rh2' 91.14(19) . . ?
N5 Rh1 Rh2' 91.3(2) . . ?
N2 Rh1 Rh2' 89.7(2) . . ?
N11 Rh1 Rh2 89.61(12) . . ?
N8 Rh1 Rh2 89.30(11) . . ?
N5 Rh1 Rh2 89.19(11) . . ?
N2 Rh1 Rh2 89.79(12) . . ?
N11 Rh1 Mn1 91.1(2) . . ?
N8 Rh1 Mn1 90.0(2) . . ?
N5 Rh1 Mn1 91.2(2) . . ?
N2 Rh1 Mn1 89.8(2) . . ?
Rh2 Rh1 Mn1 179.2(2) . . ?
N11 Rh1 Mn1' 87.69(17) . . ?
N8 Rh1 Mn1' 91.22(17) . . ?
N5 Rh1 Mn1' 90.39(17) . . ?
N2 Rh1 Mn1' 88.58(17) . . ?
Rh2' Rh1 Mn1' 177.1(2) . . ?
N6 Rh2 N9 86.98(16) . . ?
N6 Rh2 N12 90.20(16) . . ?
N9 Rh2 N12 172.04(15) . . ?
N6 Rh2 N3 171.50(16) . . ?
N9 Rh2 N3 91.88(16) . . ?
N12 Rh2 N3 89.80(16) . . ?
N6 Rh2 Rh1 85.52(11) . . ?
N9 Rh2 Rh1 86.77(11) . . ?
N12 Rh2 Rh1 85.58(12) . . ?
N3 Rh2 Rh1 86.01(12) . . ?
N6 Rh2 Cl2 95.16(12) . . ?
N9 Rh2 Cl2 96.36(12) . . ?
N12 Rh2 Cl2 91.31(12) . . ?
N3 Rh2 Cl2 93.34(12) . . ?
Rh1 Rh2 Cl2 176.82(9) . . ?
N7 Mn1 N1 91.4(4) . . ?
N7 Mn1 N4 87.8(4) . . ?
N1 Mn1 N4 156.6(3) . . ?
N7 Mn1 N10 156.0(3) . . ?
N1 Mn1 N10 84.2(3) . . ?
N4 Mn1 N10 87.1(3) . . ?
N7 Mn1 Cl1 102.3(3) . . ?
N1 Mn1 Cl1 101.4(3) . . ?
N4 Mn1 Cl1 101.7(3) . . ?
N10 Mn1 Cl1 101.7(3) . . ?
N7 Mn1 Rh1 78.5(2) . . ?
N1 Mn1 Rh1 79.5(2) . . ?
N4 Mn1 Rh1 77.4(2) . . ?
N10 Mn1 Rh1 77.5(2) . . ?
Cl1 Mn1 Rh1 178.8(4) . . ?
N10 Rh2' N4 90.8(3) . . ?
N10 Rh2' N1 86.9(3) . . ?
N4 Rh2' N1 172.1(3) . . ?
N10 Rh2' N7 171.3(3) . . ?
N4 Rh2' N7 89.1(3) . . ?
N1 Rh2' N7 91.9(3) . . ?
N10 Rh2' Rh1 86.09(19) . . ?
N4 Rh2' Rh1 85.3(2) . . ?
N1 Rh2' Rh1 87.0(2) . . ?
N7 Rh2' Rh1 85.3(2) . . ?
N10 Rh2' Cl1 95.3(2) . . ?
N4 Rh2' Cl1 94.4(2) . . ?
N1 Rh2' Cl1 93.3(2) . . ?
N7 Rh2' Cl1 93.4(2) . . ?
Rh1 Rh2' Cl1 178.6(3) . . ?
N3 Mn1' N12 91.2(3) . . ?
N3 Mn1' N9 90.1(3) . . ?
N12 Mn1' N9 155.0(3) . . ?
N3 Mn1' N6 154.8(3) . . ?
N12 Mn1' N6 87.0(3) . . ?
N9 Mn1' N6 81.3(2) . . ?
N3 Mn1' Cl2 104.0(2) . . ?
N12 Mn1' Cl2 100.8(2) . . ?
N9 Mn1' Cl2 103.1(3) . . ?
N6 Mn1' Cl2 101.0(3) . . ?
N3 Mn1' Rh1 79.27(19) . . ?
N12 Mn1' Rh1 78.36(19) . . ?
N9 Mn1' Rh1 77.37(16) . . ?
N6 Mn1' Rh1 75.75(16) . . ?
Cl2 Mn1' Rh1 176.6(3) . . ?
C1 N1 C5 118.2(4) . . ?
C1 N1 Rh2' 122.8(4) . . ?
C5 N1 Rh2' 118.9(3) . . ?
C1 N1 Mn1 115.0(4) . . ?
C5 N1 Mn1 126.7(3) . . ?
C5 N2 C6 122.0(4) . . ?
C5 N2 Rh1 120.8(3) . . ?
C6 N2 Rh1 116.5(3) . . ?
C10 N3 C6 119.0(4) . . ?
C10 N3 Mn1' 113.0(4) . . ?
C6 N3 Mn1' 127.6(3) . . ?
C10 N3 Rh2 121.4(4) . . ?
C6 N3 Rh2 119.0(3) . . ?
C11 N4 C15 118.7(4) . . ?
C11 N4 Rh2' 120.2(4) . . ?
C15 N4 Rh2' 121.2(3) . . ?
C11 N4 Mn1 113.4(4) . . ?
C15 N4 Mn1 127.9(4) . . ?
C16 N5 C15 123.5(4) . . ?
C16 N5 Rh1 117.8(3) . . ?
C15 N5 Rh1 118.5(3) . . ?
C20 N6 C16 119.4(4) . . ?
C20 N6 Rh2 118.9(3) . . ?
C16 N6 Rh2 121.4(3) . . ?
C20 N6 Mn1' 112.7(3) . . ?
C16 N6 Mn1' 127.9(3) . . ?
C21 N7 C25 118.3(4) . . ?
C21 N7 Mn1 113.9(4) . . ?
C25 N7 Mn1 127.6(3) . . ?
C21 N7 Rh2' 121.0(4) . . ?
C25 N7 Rh2' 120.1(3) . . ?
C26 N8 C25 122.1(4) . . ?
C26 N8 Rh1 119.7(3) . . ?
C25 N8 Rh1 117.9(3) . . ?
C26 N9 C30 118.7(4) . . ?
C26 N9 Rh2 120.3(3) . . ?
C30 N9 Rh2 120.9(3) . . ?
C26 N9 Mn1' 128.5(3) . . ?
C30 N9 Mn1' 112.7(3) . . ?
C31 N10 C35 118.7(4) . . ?
C31 N10 Rh2' 121.1(4) . . ?
C35 N10 Rh2' 119.8(3) . . ?
C31 N10 Mn1 114.0(4) . . ?
C35 N10 Mn1 127.1(3) . . ?
C35 N11 C36 123.2(4) . . ?
C35 N11 Rh1 118.1(3) . . ?
C36 N11 Rh1 118.8(3) . . ?
C40 N12 C36 118.2(4) . . ?
C40 N12 Mn1' 115.3(4) . . ?
C36 N12 Mn1' 126.4(3) . . ?
C40 N12 Rh2 122.0(3) . . ?
C36 N12 Rh2 119.7(3) . . ?
N1 C1 C2 124.2(5) . . ?
C1 C2 C3 118.1(5) . . ?
C4 C3 C2 119.1(5) . . ?
C3 C4 C5 120.6(5) . . ?
N1 C5 N2 116.6(4) . . ?
N1 C5 C4 119.6(4) . . ?
N2 C5 C4 123.7(4) . . ?
N3 C6 N2 116.8(4) . . ?
N3 C6 C7 119.1(4) . . ?
N2 C6 C7 123.8(5) . . ?
C8 C7 C6 120.4(5) . . ?
C7 C8 C9 119.7(5) . . ?
C10 C9 C8 118.3(5) . . ?
N3 C10 C9 123.4(5) . . ?
N4 C11 C12 123.7(5) . . ?
C11 C12 C13 118.1(5) . . ?
C14 C13 C12 119.4(5) . . ?
C13 C14 C15 120.6(5) . . ?
N4 C15 N5 115.8(4) . . ?
N4 C15 C14 119.4(4) . . ?
N5 C15 C14 124.7(4) . . ?
N5 C16 N6 114.9(4) . . ?
N5 C16 C17 126.5(4) . . ?
N6 C16 C17 118.4(4) . . ?
C18 C17 C16 120.7(5) . . ?
C17 C18 C19 120.0(5) . . ?
C20 C19 C18 118.3(5) . . ?
N6 C20 C19 122.8(5) . . ?
N7 C21 C22 124.4(5) . . ?
C21 C22 C23 117.4(5) . . ?
C24 C23 C22 119.8(5) . . ?
C23 C24 C25 120.3(5) . . ?
N7 C25 N8 115.5(4) . . ?
N7 C25 C24 119.8(4) . . ?
N8 C25 C24 124.5(4) . . ?
N9 C26 N8 115.7(4) . . ?
N9 C26 C27 119.2(4) . . ?
N8 C26 C27 125.0(4) . . ?
C28 C27 C26 120.6(4) . . ?
C27 C28 C29 120.1(5) . . ?
C30 C29 C28 117.6(5) . . ?
N9 C30 C29 123.6(5) . . ?
N10 C31 C32 123.6(5) . . ?
C31 C32 C33 118.2(5) . . ?
C34 C33 C32 119.7(5) . . ?
C33 C34 C35 120.0(5) . . ?
N10 C35 N11 116.0(4) . . ?
N10 C35 C34 119.7(4) . . ?
N11 C35 C34 124.2(4) . . ?
N12 C36 N11 115.7(4) . . ?
N12 C36 C37 120.1(4) . . ?
N11 C36 C37 124.0(4) . . ?
C38 C37 C36 119.9(5) . . ?
C37 C38 C39 119.6(5) . . ?
C40 C39 C38 117.9(5) . . ?
N12 C40 C39 124.2(5) . . ?
C42 O1 C43 112.4(4) . . ?
O1 C42 C41 108.4(5) . . ?
O1 C43 C44 108.7(5) . . ?

_refine_diff_density_max         0.954
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_ic17072
_database_code_depnum_ccdc_archive 'CCDC 2033110'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 N12 Rh2'
_chemical_formula_weight         886.59

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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   34.3409(4)
_cell_length_b                   34.3409(4)
_cell_length_c                   11.70360(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13802.0(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    38875
_cell_measurement_theta_min      1.19
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             7136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.008
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8243
_exptl_absorpt_correction_T_max  0.9153
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38863
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.838
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7907
_reflns_number_gt                5379
_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       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0436P)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         7907
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.002
_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 0.38376(2) 0.10416(2) 0.71903(2) 0.02989(8) Uani 1 1 d . . . . .
Rh2 Rh 0.38221(2) 0.11054(2) 0.51487(2) 0.02964(8) Uani 1 1 d . . . . .
N1 N 0.33171(7) 0.13504(7) 0.72590(18) 0.0320(5) Uani 1 1 d . . . . .
N2 N 0.33010(7) 0.13775(7) 0.52942(19) 0.0308(5) Uani 1 1 d . . . . .
N3 N 0.34856(7) 0.13292(7) 0.3493(2) 0.0371(6) Uani 1 1 d . . . . .
N4 N 0.43600(7) 0.07613(7) 0.7020(2) 0.0323(5) Uani 1 1 d . . . . .
N5 N 0.43477(7) 0.08218(7) 0.5038(2) 0.0346(6) Uani 1 1 d . . . . .
N6 N 0.43073(8) 0.06889(8) 0.3102(2) 0.0478(7) Uani 1 1 d . . . . .
N7 N 0.35391(7) 0.05716(7) 0.50794(19) 0.0328(5) Uani 1 1 d . . . . .
N8 N 0.35359(7) 0.05351(7) 0.7042(2) 0.0323(5) Uani 1 1 d . . . . .
N9 N 0.36521(7) 0.06939(7) 0.88335(19) 0.0364(6) Uani 1 1 d . . . . .
N10 N 0.41152(7) 0.16199(7) 0.53164(19) 0.0331(5) Uani 1 1 d . . . . .
N11 N 0.41141(7) 0.15708(7) 0.73105(19) 0.0353(6) Uani 1 1 d . . . . .
N12 N 0.42644(8) 0.15200(8) 0.9241(2) 0.0445(7) Uani 1 1 d . . . . .
C1 C 0.31686(9) 0.14422(9) 0.8296(2) 0.0388(7) Uani 1 1 d . . . . .
H1 H 0.329973 0.134799 0.895474 0.047 Uiso 1 1 calc R U . . .
C2 C 0.28423(10) 0.16615(9) 0.8451(3) 0.0426(8) Uani 1 1 d . . . . .
H2 H 0.274040 0.170819 0.919269 0.051 Uiso 1 1 calc R U . . .
C3 C 0.26637(9) 0.18147(9) 0.7483(3) 0.0420(8) Uani 1 1 d . . . . .
H3 H 0.244168 0.197763 0.756010 0.050 Uiso 1 1 calc R U . . .
C4 C 0.28064(9) 0.17315(9) 0.6429(2) 0.0393(7) Uani 1 1 d . . . . .
H4 H 0.268448 0.183871 0.577212 0.047 Uiso 1 1 calc R U . . .
C5 C 0.31359(8) 0.14859(8) 0.6299(2) 0.0313(6) Uani 1 1 d . . . . .
C6 C 0.31890(8) 0.14450(8) 0.4200(2) 0.0326(7) Uani 1 1 d . . . . .
C7 C 0.28434(9) 0.15904(9) 0.3726(2) 0.0384(7) Uani 1 1 d . . . . .
H7 H 0.262962 0.165615 0.420367 0.046 Uiso 1 1 calc R U . . .
C8 C 0.28173(10) 0.16369(10) 0.2561(3) 0.0472(8) Uani 1 1 d . . . . .
H8 H 0.258572 0.173806 0.223068 0.057 Uiso 1 1 calc R U . . .
C9 C 0.31297(10) 0.15360(10) 0.1866(3) 0.0484(8) Uani 1 1 d . . . . .
H9 H 0.311977 0.157576 0.106363 0.058 Uiso 1 1 calc R U . . .
C10 C 0.34502(9) 0.13784(9) 0.2371(2) 0.0409(7) Uani 1 1 d . . . . .
H10 H 0.366001 0.129933 0.189505 0.049 Uiso 1 1 calc R U . . .
C11 C 0.45425(8) 0.06420(9) 0.7982(3) 0.0382(7) Uani 1 1 d . . . . .
H11 H 0.443313 0.071353 0.869718 0.046 Uiso 1 1 calc R U . . .
C12 C 0.48745(9) 0.04250(9) 0.7981(3) 0.0453(8) Uani 1 1 d . . . . .
H12 H 0.499695 0.035313 0.867796 0.054 Uiso 1 1 calc R U . . .
C13 C 0.50295(9) 0.03115(9) 0.6938(3) 0.0435(8) Uani 1 1 d . . . . .
H13 H 0.525092 0.014598 0.691135 0.052 Uiso 1 1 calc R U . . .
C14 C 0.48623(9) 0.04389(9) 0.5954(3) 0.0395(7) Uani 1 1 d . . . . .
H14 H 0.497001 0.036386 0.523945 0.047 Uiso 1 1 calc R U . . .
C15 C 0.45273(8) 0.06836(8) 0.5981(3) 0.0338(7) Uani 1 1 d . . . . .
C16 C 0.45305(9) 0.08087(9) 0.3967(2) 0.0362(7) Uani 1 1 d . . . . .
C17 C 0.49136(9) 0.09329(9) 0.3788(2) 0.0427(8) Uani 1 1 d . . . . .
H17 H 0.506744 0.102059 0.441187 0.051 Uiso 1 1 calc R U . . .
C18 C 0.50659(10) 0.09267(9) 0.2697(3) 0.0471(8) Uani 1 1 d . . . . .
H18 H 0.532522 0.101127 0.256137 0.057 Uiso 1 1 calc R U . . .
C19 C 0.48369(10) 0.07961(10) 0.1800(3) 0.0508(9) Uani 1 1 d . . . . .
H19 H 0.493477 0.078349 0.104203 0.061 Uiso 1 1 calc R U . . .
C20 C 0.44641(10) 0.06860(11) 0.2053(3) 0.0566(10) Uani 1 1 d . . . . .
H20 H 0.430419 0.060117 0.143944 0.068 Uiso 1 1 calc R U . . .
C21 C 0.34746(9) 0.04100(9) 0.4045(3) 0.0398(7) Uani 1 1 d . . . . .
H21 H 0.357162 0.054172 0.339038 0.048 Uiso 1 1 calc R U . . .
C22 C 0.32787(10) 0.00697(9) 0.3884(3) 0.0447(8) Uani 1 1 d . . . . .
H22 H 0.324709 -0.003815 0.314184 0.054 Uiso 1 1 calc R U . . .
C23 C 0.31267(11) -0.01145(10) 0.4843(3) 0.0523(9) Uani 1 1 d . . . . .
H23 H 0.297661 -0.034512 0.475836 0.063 Uiso 1 1 calc R U . . .
C24 C 0.31924(10) 0.00350(9) 0.5905(3) 0.0478(8) Uani 1 1 d . . . . .
H24 H 0.308474 -0.009019 0.655607 0.057 Uiso 1 1 calc R U . . .
C25 C 0.34194(8) 0.03748(8) 0.6043(2) 0.0345(7) Uani 1 1 d . . . . .
C26 C 0.34764(8) 0.04239(8) 0.8146(2) 0.0339(7) Uani 1 1 d . . . . .
C27 C 0.32816(9) 0.01073(10) 0.8642(3) 0.0453(8) Uani 1 1 d . . . . .
H27 H 0.316010 -0.008400 0.817594 0.054 Uiso 1 1 calc R U . . .
C28 C 0.32691(10) 0.00781(11) 0.9817(3) 0.0549(9) Uani 1 1 d . . . . .
H28 H 0.313643 -0.013380 1.016439 0.066 Uiso 1 1 calc R U . . .
C29 C 0.34485(10) 0.03553(11) 1.0492(3) 0.0518(9) Uani 1 1 d . . . . .
H29 H 0.344307 0.033656 1.130192 0.062 Uiso 1 1 calc R U . . .
C30 C 0.36346(9) 0.06582(10) 0.9959(3) 0.0433(8) Uani 1 1 d . . . . .
H30 H 0.375648 0.085113 1.041754 0.052 Uiso 1 1 calc R U . . .
C31 C 0.42246(9) 0.18100(9) 0.4355(3) 0.0388(7) Uani 1 1 d . . . . .
H31 H 0.417027 0.169059 0.364007 0.047 Uiso 1 1 calc R U . . .
C32 C 0.44073(9) 0.21610(9) 0.4349(3) 0.0453(8) Uani 1 1 d . . . . .
H32 H 0.446718 0.228983 0.365203 0.054 Uiso 1 1 calc R U . . .
C33 C 0.45042(9) 0.23261(9) 0.5404(3) 0.0470(8) Uani 1 1 d . . . . .
H33 H 0.463219 0.257121 0.543106 0.056 Uiso 1 1 calc R U . . .
C34 C 0.44159(9) 0.21371(9) 0.6390(3) 0.0450(8) Uani 1 1 d . . . . .
H34 H 0.449249 0.224561 0.710154 0.054 Uiso 1 1 calc R U . . .
C35 C 0.42092(9) 0.17772(9) 0.6365(2) 0.0362(7) Uani 1 1 d . . . . .
C36 C 0.41222(9) 0.17441(9) 0.8393(3) 0.0367(7) Uani 1 1 d . . . . .
C37 C 0.39657(10) 0.21154(9) 0.8624(3) 0.0468(8) Uani 1 1 d . . . . .
H37 H 0.385362 0.226473 0.802515 0.056 Uiso 1 1 calc R U . . .
C38 C 0.39758(10) 0.22610(10) 0.9719(3) 0.0540(9) Uani 1 1 d . . . . .
H38 H 0.387752 0.251375 0.987840 0.065 Uiso 1 1 calc R U . . .
C39 C 0.41306(11) 0.20351(10) 1.0582(3) 0.0546(9) Uani 1 1 d . . . . .
H39 H 0.414257 0.212761 1.134649 0.065 Uiso 1 1 calc R U . . .
C40 C 0.42675(10) 0.16696(10) 1.0296(3) 0.0516(9) Uani 1 1 d . . . . .
H40 H 0.437148 0.151316 1.089166 0.062 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
Rh1 N8 2.032(2) . ?
Rh1 N4 2.046(2) . ?
Rh1 N11 2.056(2) . ?
Rh1 N1 2.080(2) . ?
Rh1 N9 2.351(2) . ?
Rh1 Rh2 2.4001(3) . ?
Rh2 N2 2.026(2) . ?
Rh2 N10 2.043(2) . ?
Rh2 N5 2.055(2) . ?
Rh2 N7 2.076(2) . ?
Rh2 N3 2.383(2) . ?
N1 C1 1.353(3) . ?
N1 C5 1.366(3) . ?
N2 C6 1.357(4) . ?
N2 C5 1.358(3) . ?
N3 C10 1.330(4) . ?
N3 C6 1.371(4) . ?
N4 C11 1.352(3) . ?
N4 C15 1.371(4) . ?
N5 C15 1.351(4) . ?
N5 C16 1.402(4) . ?
N6 C16 1.335(4) . ?
N6 C20 1.340(4) . ?
N7 C21 1.350(4) . ?
N7 C25 1.377(4) . ?
N8 C25 1.353(4) . ?
N8 C26 1.363(4) . ?
N9 C30 1.324(4) . ?
N9 C26 1.368(4) . ?
N10 C31 1.354(4) . ?
N10 C35 1.380(3) . ?
N11 C35 1.354(4) . ?
N11 C36 1.400(4) . ?
N12 C40 1.337(4) . ?
N12 C36 1.347(4) . ?
C1 C2 1.362(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.358(4) . ?
C4 C5 1.419(4) . ?
C6 C7 1.402(4) . ?
C7 C8 1.376(4) . ?
C8 C9 1.390(5) . ?
C9 C10 1.361(4) . ?
C11 C12 1.362(4) . ?
C12 C13 1.388(4) . ?
C13 C14 1.359(4) . ?
C14 C15 1.425(4) . ?
C16 C17 1.398(4) . ?
C17 C18 1.381(4) . ?
C18 C19 1.386(4) . ?
C19 C20 1.367(5) . ?
C21 C22 1.362(4) . ?
C22 C23 1.390(4) . ?
C23 C24 1.363(4) . ?
C24 C25 1.413(4) . ?
C26 C27 1.402(4) . ?
C27 C28 1.380(4) . ?
C28 C29 1.382(5) . ?
C29 C30 1.371(5) . ?
C31 C32 1.359(4) . ?
C32 C33 1.399(4) . ?
C33 C34 1.358(4) . ?
C34 C35 1.425(4) . ?
C36 C37 1.410(4) . ?
C37 C38 1.376(4) . ?
C38 C39 1.381(5) . ?
C39 C40 1.381(5) . ?

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
N8 Rh1 N4 92.06(9) . . ?
N8 Rh1 N11 176.67(9) . . ?
N4 Rh1 N11 91.01(9) . . ?
N8 Rh1 N1 90.09(9) . . ?
N4 Rh1 N1 175.81(9) . . ?
N11 Rh1 N1 86.77(9) . . ?
N8 Rh1 N9 59.81(9) . . ?
N4 Rh1 N9 94.50(9) . . ?
N11 Rh1 N9 121.20(9) . . ?
N1 Rh1 N9 89.68(9) . . ?
N8 Rh1 Rh2 88.96(6) . . ?
N4 Rh1 Rh2 88.00(6) . . ?
N11 Rh1 Rh2 89.87(6) . . ?
N1 Rh1 Rh2 88.45(6) . . ?
N9 Rh1 Rh2 148.71(6) . . ?
N2 Rh2 N10 91.62(9) . . ?
N2 Rh2 N5 178.56(9) . . ?
N10 Rh2 N5 89.04(9) . . ?
N2 Rh2 N7 89.83(9) . . ?
N10 Rh2 N7 176.29(9) . . ?
N5 Rh2 N7 89.44(9) . . ?
N2 Rh2 N3 59.42(8) . . ?
N10 Rh2 N3 92.18(9) . . ?
N5 Rh2 N3 121.84(9) . . ?
N7 Rh2 N3 91.49(8) . . ?
N2 Rh2 Rh1 88.74(6) . . ?
N10 Rh2 Rh1 88.42(6) . . ?
N5 Rh2 Rh1 90.00(6) . . ?
N7 Rh2 Rh1 88.20(6) . . ?
N3 Rh2 Rh1 148.16(6) . . ?
C1 N1 C5 119.1(2) . . ?
C1 N1 Rh1 118.50(19) . . ?
C5 N1 Rh1 122.24(18) . . ?
C6 N2 C5 130.7(2) . . ?
C6 N2 Rh2 104.46(18) . . ?
C5 N2 Rh2 124.61(18) . . ?
C10 N3 C6 119.4(3) . . ?
C10 N3 Rh2 152.6(2) . . ?
C6 N3 Rh2 87.91(17) . . ?
C11 N4 C15 119.0(3) . . ?
C11 N4 Rh1 117.9(2) . . ?
C15 N4 Rh1 123.08(18) . . ?
C15 N5 C16 121.0(2) . . ?
C15 N5 Rh2 121.07(19) . . ?
C16 N5 Rh2 117.70(18) . . ?
C16 N6 C20 117.8(3) . . ?
C21 N7 C25 118.9(3) . . ?
C21 N7 Rh2 118.3(2) . . ?
C25 N7 Rh2 122.73(19) . . ?
C25 N8 C26 131.4(2) . . ?
C25 N8 Rh1 124.95(19) . . ?
C26 N8 Rh1 103.62(18) . . ?
C30 N9 C26 120.1(3) . . ?
C30 N9 Rh1 150.8(2) . . ?
C26 N9 Rh1 88.99(17) . . ?
C31 N10 C35 119.1(3) . . ?
C31 N10 Rh2 118.3(2) . . ?
C35 N10 Rh2 122.64(19) . . ?
C35 N11 C36 120.8(2) . . ?
C35 N11 Rh1 121.23(19) . . ?
C36 N11 Rh1 116.54(19) . . ?
C40 N12 C36 117.6(3) . . ?
N1 C1 C2 123.9(3) . . ?
C1 C2 C3 117.6(3) . . ?
C4 C3 C2 120.0(3) . . ?
C3 C4 C5 120.7(3) . . ?
N2 C5 N1 115.4(3) . . ?
N2 C5 C4 126.0(3) . . ?
N1 C5 C4 118.5(3) . . ?
N2 C6 N3 108.0(2) . . ?
N2 C6 C7 132.4(3) . . ?
N3 C6 C7 119.6(3) . . ?
C8 C7 C6 119.2(3) . . ?
C7 C8 C9 120.0(3) . . ?
C10 C9 C8 118.0(3) . . ?
N3 C10 C9 123.5(3) . . ?
N4 C11 C12 123.6(3) . . ?
C11 C12 C13 118.3(3) . . ?
C14 C13 C12 119.5(3) . . ?
C13 C14 C15 120.8(3) . . ?
N5 C15 N4 117.7(3) . . ?
N5 C15 C14 123.9(3) . . ?
N4 C15 C14 118.2(3) . . ?
N6 C16 C17 121.4(3) . . ?
N6 C16 N5 115.5(3) . . ?
C17 C16 N5 123.0(3) . . ?
C18 C17 C16 119.4(3) . . ?
C17 C18 C19 119.4(3) . . ?
C20 C19 C18 117.2(3) . . ?
N6 C20 C19 124.9(3) . . ?
N7 C21 C22 123.9(3) . . ?
C21 C22 C23 117.6(3) . . ?
C24 C23 C22 120.2(3) . . ?
C23 C24 C25 120.4(3) . . ?
N8 C25 N7 114.8(3) . . ?
N8 C25 C24 126.7(3) . . ?
N7 C25 C24 118.4(3) . . ?
N8 C26 N9 107.6(2) . . ?
N8 C26 C27 132.9(3) . . ?
N9 C26 C27 119.5(3) . . ?
C28 C27 C26 118.9(3) . . ?
C27 C28 C29 120.4(3) . . ?
C30 C29 C28 118.0(3) . . ?
N9 C30 C29 123.0(3) . . ?
N10 C31 C32 124.1(3) . . ?
C31 C32 C33 117.7(3) . . ?
C34 C33 C32 120.2(3) . . ?
C33 C34 C35 120.6(3) . . ?
N11 C35 N10 117.8(3) . . ?
N11 C35 C34 123.9(3) . . ?
N10 C35 C34 118.3(3) . . ?
N12 C36 N11 115.5(3) . . ?
N12 C36 C37 120.9(3) . . ?
N11 C36 C37 123.4(3) . . ?
C38 C37 C36 119.8(3) . . ?
C37 C38 C39 119.2(3) . . ?
C38 C39 C40 117.6(3) . . ?
N12 C40 C39 124.8(3) . . ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_ic17268
_database_code_depnum_ccdc_archive 'CCDC 2033112'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Cl2 N12 O Pd Rh2'
_chemical_formula_weight         1138.01

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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   16.1881(8)
_cell_length_b                   15.7720(8)
_cell_length_c                   16.9596(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.6022(11)
_cell_angle_gamma                90
_cell_volume                     4256.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7092
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.362
_shelx_estimated_absorpt_T_min   0.612
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_T_max  0.8992
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27372
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.777
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9771
_reflns_number_gt                8092
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0288P)²+2.2731P] 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         9771
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Pd1 Pd 0.1414(5) 0.4552(5) 0.3017(4) 0.0141(3) Uani 0.642(16) 1 d . . P A 1
Rh1 Rh 0.3493(4) 0.5888(4) 0.1722(5) 0.0147(3) Uani 0.642(16) 1 d . . P A 1
Rh1' Rh 0.1408(9) 0.4587(9) 0.3068(8) 0.0141(3) Uani 0.358(16) 1 d . . P A 2
Pd1' Pd 0.3444(8) 0.5827(8) 0.1706(8) 0.0147(3) Uani 0.358(16) 1 d . . P A 2
Rh2 Rh 0.24491(2) 0.52115(2) 0.23700(2) 0.01499(6) Uani 1 1 d . . . . .
Cl1 Cl 0.45876(5) 0.66559(5) 0.09932(5) 0.03088(19) Uani 1 1 d . . . . .
Cl2 Cl 0.02465(5) 0.38103(5) 0.38219(5) 0.02754(17) Uani 1 1 d . . . . .
N1 N 0.29254(15) 0.69956(14) 0.19719(14) 0.0176(5) Uani 1 1 d . . . . .
N2 N 0.17318(15) 0.62638(15) 0.21723(14) 0.0176(5) Uani 1 1 d . . . . .
N3 N 0.06095(15) 0.54778(15) 0.24601(15) 0.0182(5) Uani 1 1 d . . . . .
N4 N 0.39046(15) 0.46524(15) 0.15975(15) 0.0192(5) Uani 1 1 d . . . . .
N5 N 0.31662(15) 0.41602(15) 0.25629(14) 0.0175(5) Uani 1 1 d . . . . .
N6 N 0.23774(15) 0.37492(14) 0.35155(14) 0.0173(5) Uani 1 1 d . . . . .
N7 N 0.25751(15) 0.57342(15) 0.06815(14) 0.0192(5) Uani 1 1 d . . . . .
N8 N 0.18511(15) 0.47437(15) 0.13148(14) 0.0181(5) Uani 1 1 d . . . . .
N9 N 0.11064(14) 0.38324(15) 0.20106(15) 0.0171(5) Uani 1 1 d . . . . .
N10 N 0.42165(15) 0.58760(15) 0.28383(15) 0.0201(5) Uani 1 1 d . . . . .
N11 N 0.30425(14) 0.56916(15) 0.34261(14) 0.0173(5) Uani 1 1 d . . . . .
N12 N 0.18267(15) 0.54215(15) 0.39418(15) 0.0191(5) Uani 1 1 d . . . . .
C1 C 0.33868(19) 0.77139(19) 0.20300(19) 0.0237(7) Uani 1 1 d . . . . .
H1 H 0.395049 0.767797 0.194736 0.028 Uiso 1 1 calc R U . . .
C2 C 0.3088(2) 0.8488(2) 0.2201(2) 0.0294(7) Uani 1 1 d . . . . .
H2 H 0.343541 0.897784 0.224178 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2262(2) 0.8540(2) 0.23129(19) 0.0271(7) Uani 1 1 d . . . . .
H3 H 0.202599 0.907462 0.240575 0.033 Uiso 1 1 calc R U . . .
C4 C 0.17887(19) 0.78197(19) 0.22890(18) 0.0232(7) Uani 1 1 d . . . . .
H4 H 0.122905 0.785295 0.238343 0.028 Uiso 1 1 calc R U . . .
C5 C 0.21238(18) 0.70283(18) 0.21257(17) 0.0183(6) Uani 1 1 d . . . . .
C6 C 0.08865(18) 0.61671(18) 0.20930(17) 0.0187(6) Uani 1 1 d . . . . .
C7 C 0.02905(19) 0.66907(18) 0.16195(18) 0.0212(6) Uani 1 1 d . . . . .
H7 H 0.047278 0.715777 0.134191 0.025 Uiso 1 1 calc R U . . .
C8 C -0.05459(19) 0.6534(2) 0.15551(19) 0.0246(7) Uani 1 1 d . . . . .
H8 H -0.094486 0.689825 0.124202 0.029 Uiso 1 1 calc R U . . .
C9 C -0.08155(19) 0.5847(2) 0.1945(2) 0.0267(7) Uani 1 1 d . . . . .
H9 H -0.139753 0.573506 0.191111 0.032 Uiso 1 1 calc R U . . .
C10 C -0.02230(18) 0.53339(19) 0.23780(19) 0.0229(7) Uani 1 1 d . . . . .
H10 H -0.040511 0.485149 0.263474 0.028 Uiso 1 1 calc R U . . .
C11 C 0.44074(19) 0.4516(2) 0.10530(19) 0.0245(7) Uani 1 1 d . . . . .
H11 H 0.452007 0.497713 0.072863 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4761(2) 0.3745(2) 0.09482(19) 0.0264(7) Uani 1 1 d . . . . .
H12 H 0.511911 0.367506 0.056808 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4582(2) 0.3074(2) 0.1409(2) 0.0274(7) Uani 1 1 d . . . . .
H13 H 0.482172 0.253273 0.135157 0.033 Uiso 1 1 calc R U . . .
C14 C 0.40556(19) 0.31889(19) 0.19513(19) 0.0236(7) Uani 1 1 d . . . . .
H14 H 0.391832 0.272092 0.225553 0.028 Uiso 1 1 calc R U . . .
C15 C 0.37186(18) 0.39963(18) 0.20591(18) 0.0185(6) Uani 1 1 d . . . . .
C16 C 0.31168(18) 0.36958(17) 0.32312(17) 0.0177(6) Uani 1 1 d . . . . .
C17 C 0.37851(19) 0.32237(19) 0.36724(19) 0.0228(7) Uani 1 1 d . . . . .
H17 H 0.430677 0.319706 0.349268 0.027 Uiso 1 1 calc R U . . .
C18 C 0.3692(2) 0.2803(2) 0.43564(19) 0.0262(7) Uani 1 1 d . . . . .
H18 H 0.414336 0.248029 0.464537 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2931(2) 0.2851(2) 0.4627(2) 0.0274(7) Uani 1 1 d . . . . .
H19 H 0.284934 0.255395 0.509339 0.033 Uiso 1 1 calc R U . . .
C20 C 0.23075(19) 0.33373(18) 0.42023(18) 0.0219(6) Uani 1 1 d . . . . .
H20 H 0.179639 0.339040 0.439788 0.026 Uiso 1 1 calc R U . . .
C21 C 0.2615(2) 0.62575(19) 0.00627(19) 0.0250(7) Uani 1 1 d . . . . .
H21 H 0.310177 0.659964 0.008683 0.030 Uiso 1 1 calc R U . . .
C22 C 0.1987(2) 0.6324(2) -0.0604(2) 0.0312(8) Uani 1 1 d . . . . .
H22 H 0.204247 0.669766 -0.102993 0.037 Uiso 1 1 calc R U . . .
C23 C 0.1275(2) 0.5831(2) -0.0636(2) 0.0316(8) Uani 1 1 d . . . . .
H23 H 0.082254 0.587588 -0.107896 0.038 Uiso 1 1 calc R U . . .
C24 C 0.1228(2) 0.5278(2) -0.00220(19) 0.0261(7) Uani 1 1 d . . . . .
H24 H 0.074613 0.492712 -0.004875 0.031 Uiso 1 1 calc R U . . .
C25 C 0.18866(19) 0.52231(18) 0.06498(18) 0.0195(6) Uani 1 1 d . . . . .
C26 C 0.13637(18) 0.40350(18) 0.13102(18) 0.0187(6) Uani 1 1 d . . . . .
C27 C 0.1150(2) 0.34912(19) 0.06424(19) 0.0251(7) Uani 1 1 d . . . . .
H27 H 0.134545 0.361854 0.016111 0.030 Uiso 1 1 calc R U . . .
C28 C 0.0666(2) 0.2785(2) 0.0674(2) 0.0288(7) Uani 1 1 d . . . . .
H28 H 0.051880 0.242838 0.021788 0.035 Uiso 1 1 calc R U . . .
C29 C 0.0393(2) 0.2599(2) 0.1390(2) 0.0286(7) Uani 1 1 d . . . . .
H29 H 0.004903 0.211843 0.142959 0.034 Uiso 1 1 calc R U . . .
C30 C 0.06342(18) 0.31240(19) 0.20338(19) 0.0222(6) Uani 1 1 d . . . . .
H30 H 0.046145 0.298565 0.252398 0.027 Uiso 1 1 calc R U . . .
C31 C 0.50549(19) 0.58444(19) 0.2883(2) 0.0257(7) Uani 1 1 d . . . . .
H31 H 0.526854 0.586791 0.239801 0.031 Uiso 1 1 calc R U . . .
C32 C 0.5616(2) 0.5780(2) 0.3591(2) 0.0306(8) Uani 1 1 d . . . . .
H32 H 0.620329 0.574349 0.359868 0.037 Uiso 1 1 calc R U . . .
C33 C 0.5297(2) 0.5771(2) 0.4293(2) 0.0303(8) Uani 1 1 d . . . . .
H33 H 0.567026 0.575016 0.479583 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4450(2) 0.5791(2) 0.42687(19) 0.0257(7) Uani 1 1 d . . . . .
H34 H 0.423802 0.579253 0.475501 0.031 Uiso 1 1 calc R U . . .
C35 C 0.38858(18) 0.58112(17) 0.35271(18) 0.0190(6) Uani 1 1 d . . . . .
C36 C 0.25676(18) 0.58565(18) 0.40007(17) 0.0183(6) Uani 1 1 d . . . . .
C37 C 0.2767(2) 0.64752(19) 0.46003(19) 0.0248(7) Uani 1 1 d . . . . .
H37 H 0.327896 0.678152 0.464765 0.030 Uiso 1 1 calc R U . . .
C38 C 0.2228(2) 0.6642(2) 0.51199(19) 0.0281(7) Uani 1 1 d . . . . .
H38 H 0.236981 0.705558 0.552944 0.034 Uiso 1 1 calc R U . . .
C39 C 0.1472(2) 0.6200(2) 0.5042(2) 0.0280(7) Uani 1 1 d . . . . .
H39 H 0.108838 0.630788 0.539221 0.034 Uiso 1 1 calc R U . . .
C40 C 0.12987(19) 0.56058(18) 0.44448(18) 0.0221(7) Uani 1 1 d . . . . .
H40 H 0.078008 0.530907 0.438287 0.026 Uiso 1 1 calc R U . . .
O1 O 0.73522(15) 0.56945(16) 0.25702(16) 0.0383(6) Uani 1 1 d . . . . .
C41 C 0.6682(3) 0.5505(3) 0.1222(3) 0.0542(12) Uani 1 1 d . . . . .
H41A H 0.717182 0.533570 0.099489 0.081 Uiso 1 1 calc R U . . .
H41B H 0.626469 0.577266 0.080498 0.081 Uiso 1 1 calc R U . . .
H41C H 0.643514 0.500278 0.142840 0.081 Uiso 1 1 calc R U . . .
C42 C 0.6956(2) 0.6134(2) 0.1907(2) 0.0389(9) Uani 1 1 d . . . . .
H42A H 0.734318 0.655908 0.174698 0.047 Uiso 1 1 calc R U . . .
H42B H 0.645880 0.643466 0.203220 0.047 Uiso 1 1 calc R U . . .
C43 C 0.7750(2) 0.6250(2) 0.3194(2) 0.0398(9) Uani 1 1 d . . . . .
H43A H 0.732475 0.661574 0.337669 0.048 Uiso 1 1 calc R U . . .
H43B H 0.816087 0.661849 0.299309 0.048 Uiso 1 1 calc R U . . .
C44 C 0.8186(2) 0.5719(3) 0.3874(2) 0.0425(9) Uani 1 1 d . . . . .
H44A H 0.777493 0.535603 0.406868 0.064 Uiso 1 1 calc R U . . .
H44B H 0.846020 0.608726 0.430997 0.064 Uiso 1 1 calc R U . . .
H44C H 0.861004 0.536402 0.368955 0.064 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
Pd1 N9 2.034(8) . ?
Pd1 N6 2.065(8) . ?
Pd1 N3 2.066(8) . ?
Pd1 N12 2.098(8) . ?
Pd1 Rh2 2.404(8) . ?
Pd1 Cl2 2.783(8) . ?
Rh1 N10 2.035(7) . ?
Rh1 N1 2.053(8) . ?
Rh1 N4 2.083(8) . ?
Rh1 N7 2.102(7) . ?
Rh1 Rh2 2.426(7) . ?
Rh1 Cl1 2.635(7) . ?
Rh1' N12 2.005(14) . ?
Rh1' N3 2.053(14) . ?
Rh1' N6 2.085(14) . ?
Rh1' N9 2.133(14) . ?
Rh1' Rh2 2.438(15) . ?
Rh1' Cl2 2.749(15) . ?
Pd1' N4 2.019(13) . ?
Pd1' N7 2.029(12) . ?
Pd1' N10 2.092(13) . ?
Pd1' N1 2.108(13) . ?
Pd1' Rh2 2.339(13) . ?
Pd1' Cl1 2.724(13) . ?
Rh2 N8 2.012(2) . ?
Rh2 N5 2.016(2) . ?
Rh2 N11 2.018(2) . ?
Rh2 N2 2.018(2) . ?
N1 C1 1.351(4) . ?
N1 C5 1.371(4) . ?
N2 C6 1.359(4) . ?
N2 C5 1.372(4) . ?
N3 C10 1.348(4) . ?
N3 C6 1.369(4) . ?
N4 C11 1.356(4) . ?
N4 C15 1.364(4) . ?
N5 C16 1.364(4) . ?
N5 C15 1.370(4) . ?
N6 C20 1.357(4) . ?
N6 C16 1.373(3) . ?
N7 C21 1.346(4) . ?
N7 C25 1.368(4) . ?
N8 C26 1.367(4) . ?
N8 C25 1.368(4) . ?
N9 C30 1.358(4) . ?
N9 C26 1.367(4) . ?
N10 C31 1.346(4) . ?
N10 C35 1.375(4) . ?
N11 C35 1.357(4) . ?
N11 C36 1.373(4) . ?
N12 C40 1.346(4) . ?
N12 C36 1.369(4) . ?
C1 C2 1.365(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.367(4) . ?
C4 C5 1.409(4) . ?
C6 C7 1.404(4) . ?
C7 C8 1.361(4) . ?
C8 C9 1.381(4) . ?
C9 C10 1.362(4) . ?
C11 C12 1.368(4) . ?
C12 C13 1.377(4) . ?
C13 C14 1.377(4) . ?
C14 C15 1.410(4) . ?
C16 C17 1.409(4) . ?
C17 C18 1.369(4) . ?
C18 C19 1.393(4) . ?
C19 C20 1.363(4) . ?
C21 C22 1.378(4) . ?
C22 C23 1.383(5) . ?
C23 C24 1.372(4) . ?
C24 C25 1.413(4) . ?
C26 C27 1.412(4) . ?
C27 C28 1.368(4) . ?
C28 C29 1.399(5) . ?
C29 C30 1.369(4) . ?
C31 C32 1.369(5) . ?
C32 C33 1.383(5) . ?
C33 C34 1.365(4) . ?
C34 C35 1.412(4) . ?
C36 C37 1.403(4) . ?
C37 C38 1.375(4) . ?
C38 C39 1.393(4) . ?
C39 C40 1.371(4) . ?
O1 C42 1.376(4) . ?
O1 C43 1.433(4) . ?
C41 C42 1.529(5) . ?
C43 C44 1.493(5) . ?

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
N9 Pd1 N6 92.9(3) . . ?
N9 Pd1 N3 88.5(3) . . ?
N6 Pd1 N3 170.2(5) . . ?
N9 Pd1 N12 170.8(5) . . ?
N6 Pd1 N12 89.0(3) . . ?
N3 Pd1 N12 88.1(3) . . ?
N9 Pd1 Rh2 86.6(3) . . ?
N6 Pd1 Rh2 85.1(3) . . ?
N3 Pd1 Rh2 85.3(3) . . ?
N12 Pd1 Rh2 84.5(3) . . ?
N9 Pd1 Cl2 95.4(3) . . ?
N6 Pd1 Cl2 94.1(3) . . ?
N3 Pd1 Cl2 95.4(3) . . ?
N12 Pd1 Cl2 93.5(3) . . ?
Rh2 Pd1 Cl2 177.9(3) . . ?
N10 Rh1 N1 91.1(3) . . ?
N10 Rh1 N4 86.9(3) . . ?
N1 Rh1 N4 168.6(4) . . ?
N10 Rh1 N7 167.8(4) . . ?
N1 Rh1 N7 89.9(3) . . ?
N4 Rh1 N7 89.8(3) . . ?
N10 Rh1 Rh2 84.5(3) . . ?
N1 Rh1 Rh2 84.6(3) . . ?
N4 Rh1 Rh2 84.1(2) . . ?
N7 Rh1 Rh2 83.4(2) . . ?
N10 Rh1 Cl1 96.8(3) . . ?
N1 Rh1 Cl1 94.1(3) . . ?
N4 Rh1 Cl1 97.3(3) . . ?
N7 Rh1 Cl1 95.3(3) . . ?
Rh2 Rh1 Cl1 178.1(3) . . ?
N12 Rh1' N3 91.0(6) . . ?
N12 Rh1' N6 91.0(5) . . ?
N3 Rh1' N6 168.1(8) . . ?
N12 Rh1' N9 169.1(8) . . ?
N3 Rh1' N9 86.2(5) . . ?
N6 Rh1' N9 89.6(5) . . ?
N12 Rh1' Rh2 85.6(5) . . ?
N3 Rh1' Rh2 84.7(5) . . ?
N6 Rh1' Rh2 83.8(5) . . ?
N9 Rh1' Rh2 83.6(5) . . ?
N12 Rh1' Cl2 96.7(6) . . ?
N3 Rh1' Cl2 96.7(5) . . ?
N6 Rh1' Cl2 94.7(5) . . ?
N9 Rh1' Cl2 94.1(5) . . ?
Rh2 Rh1' Cl2 177.3(6) . . ?
N4 Pd1' N7 93.7(5) . . ?
N4 Pd1' N10 87.1(5) . . ?
N7 Pd1' N10 172.7(7) . . ?
N4 Pd1' N1 172.1(8) . . ?
N7 Pd1' N1 90.3(5) . . ?
N10 Pd1' N1 88.0(5) . . ?
N4 Pd1' Rh2 87.8(4) . . ?
N7 Pd1' Rh2 87.3(4) . . ?
N10 Pd1' Rh2 85.5(5) . . ?
N1 Pd1' Rh2 85.6(5) . . ?
N4 Pd1' Cl1 96.2(5) . . ?
N7 Pd1' Cl1 94.3(5) . . ?
N10 Pd1' Cl1 92.8(4) . . ?
N1 Pd1' Cl1 90.3(4) . . ?
Rh2 Pd1' Cl1 175.6(6) . . ?
N8 Rh2 N5 90.64(10) . . ?
N8 Rh2 N11 179.43(10) . . ?
N5 Rh2 N11 89.93(9) . . ?
N8 Rh2 N2 89.19(10) . . ?
N5 Rh2 N2 179.77(10) . . ?
N11 Rh2 N2 90.25(9) . . ?
N8 Rh2 Pd1' 89.1(3) . . ?
N5 Rh2 Pd1' 89.6(3) . . ?
N11 Rh2 Pd1' 90.8(3) . . ?
N2 Rh2 Pd1' 90.3(3) . . ?
N8 Rh2 Pd1 89.18(18) . . ?
N5 Rh2 Pd1 89.93(19) . . ?
N11 Rh2 Pd1 90.87(18) . . ?
N2 Rh2 Pd1 90.21(19) . . ?
N8 Rh2 Rh1 91.13(18) . . ?
N5 Rh2 Rh1 90.41(18) . . ?
N11 Rh2 Rh1 88.82(18) . . ?
N2 Rh2 Rh1 89.45(18) . . ?
Pd1 Rh2 Rh1 179.5(3) . . ?
N8 Rh2 Rh1' 91.2(3) . . ?
N5 Rh2 Rh1' 91.0(3) . . ?
N11 Rh2 Rh1' 88.8(3) . . ?
N2 Rh2 Rh1' 89.1(3) . . ?
Pd1' Rh2 Rh1' 179.3(5) . . ?
C1 N1 C5 119.0(2) . . ?
C1 N1 Rh1 117.8(3) . . ?
C5 N1 Rh1 123.1(3) . . ?
C1 N1 Pd1' 120.8(4) . . ?
C5 N1 Pd1' 120.1(4) . . ?
C6 N2 C5 124.1(2) . . ?
C6 N2 Rh2 117.54(19) . . ?
C5 N2 Rh2 118.32(19) . . ?
C10 N3 C6 119.4(3) . . ?
C10 N3 Rh1' 117.5(5) . . ?
C6 N3 Rh1' 122.9(5) . . ?
C10 N3 Pd1 117.5(3) . . ?
C6 N3 Pd1 122.6(3) . . ?
C11 N4 C15 119.6(3) . . ?
C11 N4 Pd1' 119.1(4) . . ?
C15 N4 Pd1' 121.3(4) . . ?
C11 N4 Rh1 117.5(3) . . ?
C15 N4 Rh1 122.9(3) . . ?
C16 N5 C15 124.2(2) . . ?
C16 N5 Rh2 117.16(18) . . ?
C15 N5 Rh2 118.45(19) . . ?
C20 N6 C16 119.2(2) . . ?
C20 N6 Pd1 117.9(3) . . ?
C16 N6 Pd1 122.4(3) . . ?
C20 N6 Rh1' 116.1(5) . . ?
C16 N6 Rh1' 123.9(5) . . ?
C21 N7 C25 119.1(3) . . ?
C21 N7 Pd1' 119.9(4) . . ?
C25 N7 Pd1' 120.5(4) . . ?
C21 N7 Rh1 117.1(3) . . ?
C25 N7 Rh1 123.1(3) . . ?
C26 N8 C25 124.0(3) . . ?
C26 N8 Rh2 119.19(19) . . ?
C25 N8 Rh2 116.38(19) . . ?
C30 N9 C26 118.7(3) . . ?
C30 N9 Pd1 119.1(3) . . ?
C26 N9 Pd1 122.2(3) . . ?
C30 N9 Rh1' 118.5(5) . . ?
C26 N9 Rh1' 122.7(4) . . ?
C31 N10 C35 119.7(3) . . ?
C31 N10 Rh1 117.1(3) . . ?
C35 N10 Rh1 122.9(3) . . ?
C31 N10 Pd1' 118.5(4) . . ?
C35 N10 Pd1' 121.1(4) . . ?
C35 N11 C36 124.5(3) . . ?
C35 N11 Rh2 117.87(19) . . ?
C36 N11 Rh2 117.65(19) . . ?
C40 N12 C36 119.7(3) . . ?
C40 N12 Rh1' 116.3(5) . . ?
C36 N12 Rh1' 123.7(5) . . ?
C40 N12 Pd1 117.6(3) . . ?
C36 N12 Pd1 122.5(3) . . ?
N1 C1 C2 123.6(3) . . ?
C1 C2 C3 118.1(3) . . ?
C4 C3 C2 119.7(3) . . ?
C3 C4 C5 120.6(3) . . ?
N1 C5 N2 116.2(2) . . ?
N1 C5 C4 118.9(3) . . ?
N2 C5 C4 124.7(3) . . ?
N2 C6 N3 116.9(3) . . ?
N2 C6 C7 124.3(3) . . ?
N3 C6 C7 118.6(3) . . ?
C8 C7 C6 120.5(3) . . ?
C7 C8 C9 120.1(3) . . ?
C10 C9 C8 118.1(3) . . ?
N3 C10 C9 123.1(3) . . ?
N4 C11 C12 123.2(3) . . ?
C11 C12 C13 118.2(3) . . ?
C14 C13 C12 119.9(3) . . ?
C13 C14 C15 120.5(3) . . ?
N4 C15 N5 116.9(3) . . ?
N4 C15 C14 118.6(3) . . ?
N5 C15 C14 124.3(3) . . ?
N5 C16 N6 116.5(2) . . ?
N5 C16 C17 124.6(3) . . ?
N6 C16 C17 118.7(3) . . ?
C18 C17 C16 120.8(3) . . ?
C17 C18 C19 119.7(3) . . ?
C20 C19 C18 118.1(3) . . ?
N6 C20 C19 123.5(3) . . ?
N7 C21 C22 123.5(3) . . ?
C21 C22 C23 118.3(3) . . ?
C24 C23 C22 119.3(3) . . ?
C23 C24 C25 120.8(3) . . ?
N8 C25 N7 116.8(3) . . ?
N8 C25 C24 124.0(3) . . ?
N7 C25 C24 119.0(3) . . ?
N9 C26 N8 117.0(3) . . ?
N9 C26 C27 119.1(3) . . ?
N8 C26 C27 123.9(3) . . ?
C28 C27 C26 121.4(3) . . ?
C27 C28 C29 118.6(3) . . ?
C30 C29 C28 118.5(3) . . ?
N9 C30 C29 123.7(3) . . ?
N10 C31 C32 123.5(3) . . ?
C31 C32 C33 117.6(3) . . ?
C34 C33 C32 120.4(3) . . ?
C33 C34 C35 120.6(3) . . ?
N11 C35 N10 116.3(3) . . ?
N11 C35 C34 125.5(3) . . ?
N10 C35 C34 118.0(3) . . ?
N12 C36 N11 116.8(3) . . ?
N12 C36 C37 118.9(3) . . ?
N11 C36 C37 124.2(3) . . ?
C38 C37 C36 120.6(3) . . ?
C37 C38 C39 119.6(3) . . ?
C40 C39 C38 117.9(3) . . ?
N12 C40 C39 123.3(3) . . ?
C42 O1 C43 112.0(3) . . ?
O1 C42 C41 108.7(3) . . ?
O1 C43 C44 108.1(3) . . ?

_refine_diff_density_max         1.001
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_ic17054
_database_code_depnum_ccdc_archive 'CCDC 2033115'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 Cl2 Cu2 N12 Rh2'
_chemical_formula_weight         1084.57

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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                   14.4313(2)
_cell_length_b                   16.7886(2)
_cell_length_c                   16.4651(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.6949(6)
_cell_angle_gamma                90
_cell_volume                     3961.98(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9048
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.061
_shelx_estimated_absorpt_T_min   0.457
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4511
_exptl_absorpt_correction_T_max  0.9417
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23932
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.738
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9048
_reflns_number_gt                6479
_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       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0231P)²+3.8089P] 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         9048
_refine_ls_number_parameters     566
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0727
_refine_ls_wR_factor_gt          0.0619
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.66417(2) 0.46938(2) 0.29320(2) 0.02377(7) Uani 1 1 d . . . . .
Rh2 Rh 0.79360(2) 0.49070(2) 0.21822(2) 0.02230(7) Uani 1 1 d . . . . .
Cu2 Cu 0.93465(3) 0.51749(2) 0.14685(2) 0.03005(10) Uani 1 1 d . . . . .
Cl2 Cl 1.06801(6) 0.58165(6) 0.11240(7) 0.0562(3) Uani 1 1 d . . . . .
Cu1 Cu 0.5365(5) 0.4331(4) 0.3806(3) 0.0299(6) Uani 0.554(5) 1 d . . P A 1
Cl1 Cl 0.4201(4) 0.3608(4) 0.4364(3) 0.0510(8) Uani 0.554(5) 1 d . . P A 1
N1 N 0.4632(13) 0.4588(11) 0.2737(6) 0.0238(19) Uani 0.554(5) 1 d . U P A 1
N4 N 0.6463(10) 0.4300(11) 0.4715(9) 0.023(2) Uani 0.554(5) 1 d . . P A 1
C1 C 0.3735(13) 0.4758(11) 0.2805(7) 0.035(3) Uani 0.554(5) 1 d . . P A 1
H1 H 0.353742 0.477133 0.333572 0.042 Uiso 0.554(5) 1 calc R U P A 1
C2 C 0.3087(12) 0.4916(10) 0.2140(7) 0.044(4) Uani 0.554(5) 1 d . . P A 1
H2 H 0.245239 0.500089 0.221638 0.053 Uiso 0.554(5) 1 calc R U P A 1
C3 C 0.3351(10) 0.4948(9) 0.1384(6) 0.040(3) Uani 0.554(5) 1 d . . P A 1
H3 H 0.291028 0.506648 0.092536 0.048 Uiso 0.554(5) 1 calc R U P A 1
C4 C 0.4271(12) 0.4807(9) 0.1287(6) 0.033(2) Uani 0.554(5) 1 d . . P A 1
H4 H 0.449536 0.486591 0.077065 0.039 Uiso 0.554(5) 1 calc R U P A 1
C5 C 0.487(3) 0.457(3) 0.199(2) 0.026(3) Uani 0.446(5) 1 d . . P A 1
C11 C 0.6258(9) 0.3878(13) 0.5373(12) 0.036(3) Uani 0.554(5) 1 d . U P A 1
H11 H 0.563205 0.370668 0.538132 0.044 Uiso 0.554(5) 1 calc R U P A 1
C12 C 0.6878(10) 0.3685(14) 0.6014(14) 0.051(3) Uani 0.554(5) 1 d . U P A 1
H12 H 0.669319 0.337341 0.644905 0.062 Uiso 0.554(5) 1 calc R U P A 1
C13 C 0.7804(13) 0.3948(16) 0.6032(14) 0.045(3) Uani 0.554(5) 1 d . . P A 1
H13 H 0.824785 0.385014 0.649344 0.055 Uiso 0.554(5) 1 calc R U P A 1
C14 C 0.8053(6) 0.4358(14) 0.5355(15) 0.033(2) Uani 0.554(5) 1 d . . P A 1
H14 H 0.868312 0.451602 0.534285 0.039 Uiso 0.554(5) 1 calc R U P A 1
C15 C 0.7377(8) 0.4544(16) 0.4678(18) 0.021(2) Uani 0.554(5) 1 d . . P A 1
Cu1' Cu 0.5233(6) 0.4390(5) 0.3635(4) 0.0299(6) Uani 0.446(5) 1 d . . P A 2
Cl1' Cl 0.3967(5) 0.3774(5) 0.4151(4) 0.0510(8) Uani 0.446(5) 1 d . . P A 2
N1' N 0.4582(17) 0.4639(14) 0.2483(8) 0.0238(19) Uani 0.446(5) 1 d . . P A 2
N4' N 0.6219(14) 0.4297(15) 0.4543(12) 0.023(2) Uani 0.446(5) 1 d . . P A 2
C1' C 0.3645(17) 0.4816(14) 0.2476(9) 0.035(3) Uani 0.446(5) 1 d . . P A 2
H1' H 0.338682 0.485290 0.298004 0.042 Uiso 0.446(5) 1 calc R U P A 2
C2' C 0.3082(16) 0.4937(14) 0.1761(10) 0.044(4) Uani 0.446(5) 1 d . . P A 2
H2' H 0.243971 0.505517 0.177052 0.053 Uiso 0.446(5) 1 calc R U P A 2
C3' C 0.3449(13) 0.4889(12) 0.1018(8) 0.040(3) Uani 0.446(5) 1 d . . P A 2
H3' H 0.306205 0.499265 0.052200 0.048 Uiso 0.446(5) 1 calc R U P A 2
C4' C 0.4347(16) 0.4696(13) 0.1002(8) 0.033(2) Uani 0.446(5) 1 d . . P A 2
H4' H 0.458833 0.461524 0.049612 0.039 Uiso 0.446(5) 1 calc R U P A 2
C5' C 0.496(2) 0.461(2) 0.1789(17) 0.026(3) Uani 0.554(5) 1 d . . P A 2
C11' C 0.5982(12) 0.3920(17) 0.5236(16) 0.036(3) Uani 0.446(5) 1 d . . P A 2
H11' H 0.535231 0.375789 0.523961 0.044 Uiso 0.446(5) 1 calc R U P A 2
C12' C 0.6590(14) 0.3766(18) 0.5916(19) 0.051(3) Uani 0.446(5) 1 d . . P A 2
H12' H 0.637798 0.353149 0.638558 0.062 Uiso 0.446(5) 1 calc R U P A 2
C13' C 0.7510(16) 0.395(2) 0.5907(18) 0.045(3) Uani 0.446(5) 1 d . . P A 2
H13' H 0.796240 0.378465 0.633814 0.055 Uiso 0.446(5) 1 calc R U P A 2
C14' C 0.7764(9) 0.4381(18) 0.5280(19) 0.033(2) Uani 0.446(5) 1 d . . P A 2
H14' H 0.839152 0.455298 0.528162 0.039 Uiso 0.446(5) 1 calc R U P A 2
C15' C 0.7111(11) 0.457(2) 0.464(2) 0.021(2) Uani 0.446(5) 1 d . . P A 2
N2 N 0.58526(17) 0.44607(15) 0.18697(17) 0.0288(6) Uani 1 1 d . . . . .
N3 N 0.71961(18) 0.42623(15) 0.12530(15) 0.0272(6) Uani 1 1 d . . . . .
N5 N 0.74748(18) 0.49319(15) 0.39666(16) 0.0304(6) Uani 1 1 d . . . . .
N6 N 0.85286(17) 0.55306(15) 0.31988(16) 0.0280(6) Uani 1 1 d . . . . .
N7 N 0.70201(17) 0.35091(14) 0.29700(15) 0.0244(6) Uani 1 1 d . . . . .
N8 N 0.84840(16) 0.38712(14) 0.26417(15) 0.0257(6) Uani 1 1 d . . . . .
N9 N 0.98727(17) 0.42771(17) 0.21928(17) 0.0359(7) Uani 1 1 d . . . . .
N10 N 0.63890(17) 0.58957(14) 0.28022(16) 0.0270(6) Uani 1 1 d . . . . .
N11 N 0.73417(17) 0.59398(14) 0.17590(16) 0.0260(6) Uani 1 1 d . . . . .
N12 N 0.84070(18) 0.58692(15) 0.08156(16) 0.0302(6) Uani 1 1 d . . . . .
C6 C 0.6259(2) 0.41387(19) 0.1243(2) 0.0308(8) Uani 1 1 d . . . . .
C7 C 0.5797(3) 0.3630(2) 0.0642(2) 0.0425(9) Uani 1 1 d . . . . .
H7 H 0.514362 0.354750 0.062301 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6278(3) 0.3257(2) 0.0091(2) 0.0550(11) Uani 1 1 d . . . . .
H8 H 0.596414 0.290995 -0.030490 0.066 Uiso 1 1 calc R U . . .
C9 C 0.7236(3) 0.3385(2) 0.0109(2) 0.0514(10) Uani 1 1 d . . . . .
H9 H 0.758400 0.313452 -0.027476 0.062 Uiso 1 1 calc R U . . .
C10 C 0.7654(3) 0.3884(2) 0.0696(2) 0.0379(8) Uani 1 1 d . . . . .
H10 H 0.830695 0.396953 0.071440 0.045 Uiso 1 1 calc R U . . .
C16 C 0.8208(2) 0.54410(19) 0.3941(2) 0.0306(7) Uani 1 1 d . . . . .
C17 C 0.8572(3) 0.5923(2) 0.4604(2) 0.0453(9) Uani 1 1 d . . . . .
H17 H 0.834697 0.586609 0.512041 0.054 Uiso 1 1 calc R U . . .
C18 C 0.9253(3) 0.6472(2) 0.4503(2) 0.0520(11) Uani 1 1 d . . . . .
H18 H 0.950483 0.679194 0.495183 0.062 Uiso 1 1 calc R U . . .
C19 C 0.9574(3) 0.6562(2) 0.3746(2) 0.0459(10) Uani 1 1 d . . . . .
H19 H 1.004663 0.693775 0.366619 0.055 Uiso 1 1 calc R U . . .
C20 C 0.9188(2) 0.6091(2) 0.3120(2) 0.0357(8) Uani 1 1 d . . . . .
H20 H 0.939342 0.616097 0.259700 0.043 Uiso 1 1 calc R U . . .
C21 C 0.6377(2) 0.29412(18) 0.30543(19) 0.0291(7) Uani 1 1 d . . . . .
H21 H 0.575962 0.310830 0.311351 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6553(2) 0.21464(19) 0.3060(2) 0.0336(8) Uani 1 1 d . . . . .
H22 H 0.607934 0.176936 0.313347 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7450(2) 0.19060(19) 0.2955(2) 0.0367(8) Uani 1 1 d . . . . .
H23 H 0.760514 0.135595 0.296922 0.044 Uiso 1 1 calc R U . . .
C24 C 0.8110(2) 0.24623(19) 0.2831(2) 0.0342(8) Uani 1 1 d . . . . .
H24 H 0.871904 0.229437 0.274484 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7899(2) 0.32788(18) 0.28304(18) 0.0249(7) Uani 1 1 d . . . . .
C26 C 0.9433(2) 0.37889(19) 0.26898(19) 0.0291(7) Uani 1 1 d . . . . .
C27 C 0.9954(2) 0.3272(2) 0.3241(2) 0.0368(8) Uani 1 1 d . . . . .
H27 H 0.964416 0.296035 0.360844 0.044 Uiso 1 1 calc R U . . .
C28 C 1.0898(2) 0.3212(3) 0.3253(2) 0.0518(11) Uani 1 1 d . . . . .
H28 H 1.124572 0.285181 0.361497 0.062 Uiso 1 1 calc R U . . .
C29 C 1.1337(3) 0.3683(3) 0.2734(3) 0.0669(14) Uani 1 1 d . . . . .
H29 H 1.199361 0.365127 0.272555 0.080 Uiso 1 1 calc R U . . .
C30 C 1.0812(2) 0.4201(3) 0.2226(3) 0.0560(12) Uani 1 1 d . . . . .
H30 H 1.112602 0.452739 0.187464 0.067 Uiso 1 1 calc R U . . .
C31 C 0.5875(2) 0.62651(19) 0.3326(2) 0.0337(8) Uani 1 1 d . . . . .
H31 H 0.563199 0.595327 0.373330 0.040 Uiso 1 1 calc R U . . .
C32 C 0.5686(2) 0.70597(19) 0.3300(2) 0.0372(8) Uani 1 1 d . . . . .
H32 H 0.530250 0.729327 0.366674 0.045 Uiso 1 1 calc R U . . .
C33 C 0.6068(2) 0.75176(19) 0.2725(2) 0.0381(9) Uani 1 1 d . . . . .
H33 H 0.595520 0.807491 0.269678 0.046 Uiso 1 1 calc R U . . .
C34 C 0.6608(2) 0.71680(18) 0.2198(2) 0.0331(8) Uani 1 1 d . . . . .
H34 H 0.687684 0.748504 0.180906 0.040 Uiso 1 1 calc R U . . .
C35 C 0.6769(2) 0.63374(17) 0.22267(19) 0.0264(7) Uani 1 1 d . . . . .
C36 C 0.7604(2) 0.61994(18) 0.10338(19) 0.0271(7) Uani 1 1 d . . . . .
C37 C 0.7087(2) 0.6740(2) 0.0506(2) 0.0367(8) Uani 1 1 d . . . . .
H37 H 0.651918 0.695569 0.064842 0.044 Uiso 1 1 calc R U . . .
C38 C 0.7406(3) 0.6950(2) -0.0213(2) 0.0483(10) Uani 1 1 d . . . . .
H38 H 0.707663 0.733538 -0.055684 0.058 Uiso 1 1 calc R U . . .
C39 C 0.8203(3) 0.6607(2) -0.0440(2) 0.0480(10) Uani 1 1 d . . . . .
H39 H 0.842094 0.674253 -0.094532 0.058 Uiso 1 1 calc R U . . .
C40 C 0.8671(3) 0.6070(2) 0.0074(2) 0.0400(9) Uani 1 1 d . . . . .
H40 H 0.921041 0.582267 -0.009217 0.048 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
Rh1 N5 2.007(3) . ?
Rh1 N2 2.011(3) . ?
Rh1 N10 2.057(2) . ?
Rh1 N7 2.062(2) . ?
Rh1 Rh2 2.3830(3) . ?
Rh1 Cu1' 2.506(9) . ?
Rh1 Cu1 2.541(7) . ?
Rh2 N8 2.020(2) . ?
Rh2 N11 2.022(2) . ?
Rh2 N3 2.067(2) . ?
Rh2 N6 2.072(3) . ?
Rh2 Cu2 2.5070(4) . ?
Cu2 N12 2.003(3) . ?
Cu2 N9 2.015(3) . ?
Cu2 Cl2 2.3324(9) . ?
Cu1 N1 1.991(12) . ?
Cu1 N4 2.049(10) . ?
Cu1 Cl1 2.344(9) . ?
N1 C5 1.32(3) . ?
N1 C1 1.34(3) . ?
N4 C11 1.36(3) . ?
N4 C15 1.390(19) . ?
C1 C2 1.380(15) . ?
C2 C3 1.344(15) . ?
C3 C4 1.38(2) . ?
C4 C5 1.41(4) . ?
C5 N2 1.47(4) . ?
C11 C12 1.34(2) . ?
C12 C13 1.40(3) . ?
C13 C14 1.39(3) . ?
C14 C15 1.43(3) . ?
C15 N5 1.36(3) . ?
Cu1' N4' 1.946(14) . ?
Cu1' N1' 2.059(16) . ?
Cu1' Cl1' 2.343(12) . ?
N1' C5' 1.32(3) . ?
N1' C1' 1.38(3) . ?
N4' C15' 1.36(2) . ?
N4' C11' 1.38(4) . ?
C1' C2' 1.37(2) . ?
C2' C3' 1.39(2) . ?
C3' C4' 1.34(3) . ?
C4' C5' 1.49(4) . ?
C5' N2 1.30(3) . ?
C11' C12' 1.36(3) . ?
C12' C13' 1.37(3) . ?
C13' C14' 1.34(4) . ?
C14' C15' 1.36(3) . ?
C15' N5 1.42(4) . ?
N2 C6 1.358(4) . ?
N3 C10 1.350(4) . ?
N3 C6 1.366(4) . ?
N5 C16 1.364(4) . ?
N6 C20 1.355(4) . ?
N6 C16 1.364(4) . ?
N7 C21 1.349(4) . ?
N7 C25 1.371(4) . ?
N8 C25 1.363(4) . ?
N8 C26 1.369(4) . ?
N9 C30 1.356(4) . ?
N9 C26 1.366(4) . ?
N10 C31 1.352(4) . ?
N10 C35 1.368(4) . ?
N11 C36 1.365(4) . ?
N11 C35 1.367(4) . ?
N12 C40 1.363(4) . ?
N12 C36 1.370(4) . ?
C6 C7 1.414(5) . ?
C7 C8 1.357(5) . ?
C8 C9 1.395(5) . ?
C9 C10 1.366(5) . ?
C16 C17 1.411(5) . ?
C17 C18 1.372(5) . ?
C18 C19 1.388(5) . ?
C19 C20 1.365(5) . ?
C21 C22 1.358(4) . ?
C22 C23 1.385(5) . ?
C23 C24 1.366(5) . ?
C24 C25 1.404(4) . ?
C26 C27 1.409(4) . ?
C27 C28 1.364(5) . ?
C28 C29 1.373(5) . ?
C29 C30 1.371(5) . ?
C31 C32 1.361(4) . ?
C32 C33 1.383(5) . ?
C33 C34 1.364(5) . ?
C34 C35 1.414(4) . ?
C36 C37 1.409(4) . ?
C37 C38 1.365(5) . ?
C38 C39 1.377(5) . ?
C39 C40 1.362(5) . ?

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
N5 Rh1 N2 177.64(11) . . ?
N5 Rh1 N10 88.52(10) . . ?
N2 Rh1 N10 91.43(10) . . ?
N5 Rh1 N7 92.06(10) . . ?
N2 Rh1 N7 87.70(10) . . ?
N10 Rh1 N7 173.01(10) . . ?
N5 Rh1 Rh2 88.95(8) . . ?
N2 Rh1 Rh2 88.70(7) . . ?
N10 Rh1 Rh2 86.50(7) . . ?
N7 Rh1 Rh2 86.55(7) . . ?
N5 Rh1 Cu1' 94.95(17) . . ?
N2 Rh1 Cu1' 87.40(17) . . ?
N10 Rh1 Cu1' 96.0(2) . . ?
N7 Rh1 Cu1' 90.9(2) . . ?
Rh2 Rh1 Cu1' 175.4(2) . . ?
N5 Rh1 Cu1 88.25(15) . . ?
N2 Rh1 Cu1 94.08(15) . . ?
N10 Rh1 Cu1 99.37(16) . . ?
N7 Rh1 Cu1 87.61(16) . . ?
Rh2 Rh1 Cu1 173.43(12) . . ?
N8 Rh2 N11 177.31(10) . . ?
N8 Rh2 N3 88.41(10) . . ?
N11 Rh2 N3 91.85(10) . . ?
N8 Rh2 N6 91.47(10) . . ?
N11 Rh2 N6 87.92(10) . . ?
N3 Rh2 N6 172.45(10) . . ?
N8 Rh2 Rh1 88.45(7) . . ?
N11 Rh2 Rh1 88.90(7) . . ?
N3 Rh2 Rh1 86.35(7) . . ?
N6 Rh2 Rh1 86.11(7) . . ?
N8 Rh2 Cu2 91.50(7) . . ?
N11 Rh2 Cu2 91.12(7) . . ?
N3 Rh2 Cu2 97.16(7) . . ?
N6 Rh2 Cu2 90.39(7) . . ?
Rh1 Rh2 Cu2 176.492(16) . . ?
N12 Cu2 N9 159.67(11) . . ?
N12 Cu2 Cl2 97.29(8) . . ?
N9 Cu2 Cl2 102.99(8) . . ?
N12 Cu2 Rh2 79.64(7) . . ?
N9 Cu2 Rh2 81.88(7) . . ?
Cl2 Cu2 Rh2 159.22(3) . . ?
N1 Cu1 N4 159.4(9) . . ?
N1 Cu1 Cl1 97.3(6) . . ?
N4 Cu1 Cl1 103.2(6) . . ?
N1 Cu1 Rh1 78.1(6) . . ?
N4 Cu1 Rh1 82.5(6) . . ?
Cl1 Cu1 Rh1 161.1(4) . . ?
C5 N1 C1 116(2) . . ?
C5 N1 Cu1 131(2) . . ?
C1 N1 Cu1 113.0(8) . . ?
C11 N4 C15 119.0(15) . . ?
C11 N4 Cu1 112.1(11) . . ?
C15 N4 Cu1 128.2(17) . . ?
N1 C1 C2 123.0(13) . . ?
C3 C2 C1 120.3(16) . . ?
C2 C3 C4 118.8(13) . . ?
C3 C4 C5 117.3(16) . . ?
N1 C5 C4 124(3) . . ?
N1 C5 N2 119(3) . . ?
C4 C5 N2 116.0(18) . . ?
C12 C11 N4 124.6(15) . . ?
C11 C12 C13 119.1(19) . . ?
C14 C13 C12 118.2(13) . . ?
C13 C14 C15 121.1(14) . . ?
N5 C15 N4 111.8(17) . . ?
N5 C15 C14 130.3(14) . . ?
N4 C15 C14 118(2) . . ?
N4' Cu1' N1' 159.7(12) . . ?
N4' Cu1' Cl1' 102.5(9) . . ?
N1' Cu1' Cl1' 97.6(8) . . ?
N4' Cu1' Rh1 79.1(9) . . ?
N1' Cu1' Rh1 80.8(7) . . ?
Cl1' Cu1' Rh1 165.0(5) . . ?
C5' N1' C1' 120(2) . . ?
C5' N1' Cu1' 127(2) . . ?
C1' N1' Cu1' 113.0(12) . . ?
C15' N4' C11' 112(2) . . ?
C15' N4' Cu1' 132(2) . . ?
C11' N4' Cu1' 116.3(15) . . ?
C2' C1' N1' 121.4(18) . . ?
C1' C2' C3' 120(2) . . ?
C4' C3' C2' 120.0(17) . . ?
C3' C4' C5' 119.1(14) . . ?
N2 C5' N1' 115(3) . . ?
N2 C5' C4' 126.1(18) . . ?
N1' C5' C4' 119(3) . . ?
C12' C11' N4' 125(2) . . ?
C11' C12' C13' 119(3) . . ?
C14' C13' C12' 119.0(18) . . ?
C13' C14' C15' 119(2) . . ?
N4' C15' C14' 125(3) . . ?
N4' C15' N5 119(3) . . ?
C14' C15' N5 114.6(18) . . ?
C5' N2 C6 120.5(15) . . ?
C6 N2 C5 131.3(18) . . ?
C5' N2 Rh1 120.3(14) . . ?
C6 N2 Rh1 119.2(2) . . ?
C5 N2 Rh1 108.7(17) . . ?
C10 N3 C6 118.8(3) . . ?
C10 N3 Rh2 119.8(2) . . ?
C6 N3 Rh2 120.9(2) . . ?
C15 N5 C16 119.0(9) . . ?
C16 N5 C15' 130.8(13) . . ?
C15 N5 Rh1 121.5(9) . . ?
C16 N5 Rh1 119.2(2) . . ?
C15' N5 Rh1 109.8(12) . . ?
C20 N6 C16 118.6(3) . . ?
C20 N6 Rh2 120.1(2) . . ?
C16 N6 Rh2 121.1(2) . . ?
C21 N7 C25 118.6(3) . . ?
C21 N7 Rh1 120.1(2) . . ?
C25 N7 Rh1 120.93(19) . . ?
C25 N8 C26 123.7(3) . . ?
C25 N8 Rh2 119.18(19) . . ?
C26 N8 Rh2 117.0(2) . . ?
C30 N9 C26 116.8(3) . . ?
C30 N9 Cu2 113.6(2) . . ?
C26 N9 Cu2 129.3(2) . . ?
C31 N10 C35 119.2(3) . . ?
C31 N10 Rh1 119.2(2) . . ?
C35 N10 Rh1 121.5(2) . . ?
C36 N11 C35 125.7(3) . . ?
C36 N11 Rh2 115.2(2) . . ?
C35 N11 Rh2 119.0(2) . . ?
C40 N12 C36 117.9(3) . . ?
C40 N12 Cu2 112.5(2) . . ?
C36 N12 Cu2 129.4(2) . . ?
N2 C6 N3 116.4(3) . . ?
N2 C6 C7 124.2(3) . . ?
N3 C6 C7 119.1(3) . . ?
C8 C7 C6 120.6(4) . . ?
C7 C8 C9 119.9(3) . . ?
C10 C9 C8 117.6(4) . . ?
N3 C10 C9 123.9(4) . . ?
N6 C16 N5 116.3(3) . . ?
N6 C16 C17 119.7(3) . . ?
N5 C16 C17 123.7(3) . . ?
C18 C17 C16 120.0(4) . . ?
C17 C18 C19 120.0(4) . . ?
C20 C19 C18 117.8(3) . . ?
N6 C20 C19 124.0(3) . . ?
N7 C21 C22 124.4(3) . . ?
C21 C22 C23 117.5(3) . . ?
C24 C23 C22 119.8(3) . . ?
C23 C24 C25 120.9(3) . . ?
N8 C25 N7 116.2(3) . . ?
N8 C25 C24 125.0(3) . . ?
N7 C25 C24 118.6(3) . . ?
N9 C26 N8 115.9(3) . . ?
N9 C26 C27 120.3(3) . . ?
N8 C26 C27 123.7(3) . . ?
C28 C27 C26 120.8(3) . . ?
C27 C28 C29 118.8(3) . . ?
C30 C29 C28 118.8(3) . . ?
N9 C30 C29 124.3(4) . . ?
N10 C31 C32 123.6(3) . . ?
C31 C32 C33 118.1(3) . . ?
C34 C33 C32 119.9(3) . . ?
C33 C34 C35 120.5(3) . . ?
N11 C35 N10 116.3(3) . . ?
N11 C35 C34 124.8(3) . . ?
N10 C35 C34 118.7(3) . . ?
N11 C36 N12 115.4(3) . . ?
N11 C36 C37 124.4(3) . . ?
N12 C36 C37 120.1(3) . . ?
C38 C37 C36 119.6(3) . . ?
C37 C38 C39 120.3(3) . . ?
C40 C39 C38 118.5(4) . . ?
C39 C40 N12 123.4(4) . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_ic17219
_database_code_depnum_ccdc_archive 'CCDC 2033116'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H35 Cl7 F6 N12 Ni P Rh2'
_chemical_formula_weight         1365.47

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Ni Ni 0.3393 1.1124 '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/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                   11.5346(8)
_cell_length_b                   21.3695(13)
_cell_length_c                   20.2834(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.693(2)
_cell_angle_gamma                90
_cell_volume                     4994.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4958
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      23.33

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_F_000             2708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.502
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5932
_exptl_absorpt_correction_T_max  0.9402
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38132
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.385
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11460
_reflns_number_gt                7973
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0622P)²+11.5725P] 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         11460
_refine_ls_number_parameters     635
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.025
_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 0.68108(3) 0.74626(2) 0.27971(2) 0.01799(10) Uani 1 1 d . . . . .
Rh2 Rh 0.6566(6) 0.7825(4) 0.1715(2) 0.0180(5) Uani 0.509(3) 1 d . . P A 1
Ni1 Ni 0.7120(11) 0.7008(6) 0.3943(5) 0.0168(5) Uani 0.509(3) 1 d . . P A 1
Rh2' Rh 0.7049(6) 0.7060(3) 0.3858(3) 0.0168(5) Uani 0.491(3) 1 d . . P A 2
Ni1' Ni 0.6518(11) 0.7842(6) 0.1615(4) 0.0180(5) Uani 0.491(3) 1 d . . P A 2
Cl1 Cl 0.72546(11) 0.66154(6) 0.49752(6) 0.0274(3) Uani 1 1 d . . . . .
Cl2 Cl 0.62909(11) 0.82050(6) 0.05811(6) 0.0268(3) Uani 1 1 d . . . . .
N1 N 0.5406(4) 0.74399(19) 0.39935(19) 0.0229(9) Uani 1 1 d . . . . .
N2 N 0.5659(3) 0.80791(18) 0.30871(19) 0.0199(8) Uani 1 1 d . . . . .
N3 N 0.5951(3) 0.86407(18) 0.21298(19) 0.0199(8) Uani 1 1 d . . . . .
N4 N 0.7880(4) 0.78946(18) 0.41052(19) 0.0211(9) Uani 1 1 d . . . . .
N5 N 0.8088(3) 0.80619(18) 0.29800(19) 0.0200(8) Uani 1 1 d . . . . .
N6 N 0.8271(3) 0.81492(18) 0.18479(19) 0.0195(8) Uani 1 1 d . . . . .
N7 N 0.8658(3) 0.67163(19) 0.35752(19) 0.0220(9) Uani 1 1 d . . . . .
N8 N 0.7929(3) 0.68288(18) 0.24900(19) 0.0185(8) Uani 1 1 d . . . . .
N9 N 0.7127(4) 0.69499(19) 0.14251(18) 0.0214(9) Uani 1 1 d . . . . .
N10 N 0.6308(3) 0.62408(19) 0.34810(19) 0.0212(9) Uani 1 1 d . . . . .
N11 N 0.5541(3) 0.68486(19) 0.26217(19) 0.0216(9) Uani 1 1 d . . . . .
N12 N 0.4877(3) 0.74619(18) 0.17366(19) 0.0205(8) Uani 1 1 d . . . . .
C1 C 0.4697(5) 0.7187(3) 0.4439(3) 0.0327(13) Uani 1 1 d . . . . .
H1 H 0.500303 0.687106 0.472711 0.039 Uiso 1 1 calc R U . . .
C2 C 0.3569(5) 0.7362(3) 0.4494(3) 0.0397(15) Uani 1 1 d . . . . .
H2 H 0.310131 0.716486 0.480639 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3115(5) 0.7831(3) 0.4087(3) 0.0370(14) Uani 1 1 d . . . . .
H3 H 0.233901 0.797069 0.412709 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3802(5) 0.8092(3) 0.3625(3) 0.0299(12) Uani 1 1 d . . . . .
H4 H 0.350042 0.840837 0.333532 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4952(4) 0.7888(2) 0.3583(2) 0.0215(10) Uani 1 1 d . . . . .
C6 C 0.5536(4) 0.8634(2) 0.2748(2) 0.0224(10) Uani 1 1 d . . . . .
C7 C 0.5099(5) 0.9183(2) 0.3023(3) 0.0269(11) Uani 1 1 d . . . . .
H7 H 0.482581 0.917686 0.345808 0.032 Uiso 1 1 calc R U . . .
C8 C 0.5064(5) 0.9728(3) 0.2668(3) 0.0337(13) Uani 1 1 d . . . . .
H8 H 0.474238 1.009671 0.284573 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5508(5) 0.9732(3) 0.2038(3) 0.0345(13) Uani 1 1 d . . . . .
H9 H 0.550646 1.010565 0.178392 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5945(5) 0.9187(2) 0.1796(3) 0.0275(11) Uani 1 1 d . . . . .
H10 H 0.626087 0.919339 0.137216 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8005(5) 0.8091(3) 0.4737(3) 0.0316(13) Uani 1 1 d . . . . .
H11 H 0.772412 0.782909 0.507249 0.038 Uiso 1 1 calc R U . . .
C12 C 0.8513(5) 0.8645(3) 0.4921(3) 0.0345(13) Uani 1 1 d . . . . .
H12 H 0.860647 0.875876 0.537346 0.041 Uiso 1 1 calc R U . . .
C13 C 0.8890(5) 0.9039(3) 0.4430(3) 0.0328(13) Uani 1 1 d . . . . .
H13 H 0.923474 0.943070 0.454210 0.039 Uiso 1 1 calc R U . . .
C14 C 0.8760(5) 0.8857(2) 0.3783(3) 0.0264(11) Uani 1 1 d . . . . .
H14 H 0.900170 0.912644 0.344247 0.032 Uiso 1 1 calc R U . . .
C15 C 0.8273(4) 0.8276(2) 0.3625(2) 0.0211(10) Uani 1 1 d . . . . .
C16 C 0.8771(4) 0.8223(2) 0.2468(2) 0.0188(10) Uani 1 1 d . . . . .
C17 C 0.9942(4) 0.8396(2) 0.2553(2) 0.0233(10) Uani 1 1 d . . . . .
H17 H 1.028595 0.843885 0.298546 0.028 Uiso 1 1 calc R U . . .
C18 C 1.0591(4) 0.8505(2) 0.2018(3) 0.0272(11) Uani 1 1 d . . . . .
H18 H 1.138285 0.862430 0.207595 0.033 Uiso 1 1 calc R U . . .
C19 C 1.0075(5) 0.8438(3) 0.1382(3) 0.0301(12) Uani 1 1 d . . . . .
H19 H 1.050129 0.851343 0.100081 0.036 Uiso 1 1 calc R U . . .
C20 C 0.8930(4) 0.8258(2) 0.1331(2) 0.0255(11) Uani 1 1 d . . . . .
H20 H 0.858003 0.820826 0.090101 0.031 Uiso 1 1 calc R U . . .
C21 C 0.9559(4) 0.6601(2) 0.4010(3) 0.0266(11) Uani 1 1 d . . . . .
H21 H 0.944834 0.667130 0.446571 0.032 Uiso 1 1 calc R U . . .
C22 C 1.0612(5) 0.6391(3) 0.3833(3) 0.0319(13) Uani 1 1 d . . . . .
H22 H 1.122144 0.631744 0.415482 0.038 Uiso 1 1 calc R U . . .
C23 C 1.0772(5) 0.6288(3) 0.3167(3) 0.0316(12) Uani 1 1 d . . . . .
H23 H 1.149363 0.613257 0.302880 0.038 Uiso 1 1 calc R U . . .
C24 C 0.9890(4) 0.6409(2) 0.2712(3) 0.0254(11) Uani 1 1 d . . . . .
H24 H 1.000001 0.634409 0.225577 0.030 Uiso 1 1 calc R U . . .
C25 C 0.8822(4) 0.6630(2) 0.2920(2) 0.0210(10) Uani 1 1 d . . . . .
C26 C 0.7707(4) 0.6571(2) 0.1877(2) 0.0215(10) Uani 1 1 d . . . . .
C27 C 0.7919(5) 0.5941(2) 0.1730(3) 0.0313(12) Uani 1 1 d . . . . .
H27 H 0.830497 0.567935 0.204865 0.038 Uiso 1 1 calc R U . . .
C28 C 0.7562(6) 0.5703(3) 0.1118(3) 0.0409(15) Uani 1 1 d . . . . .
H28 H 0.770494 0.527680 0.101579 0.049 Uiso 1 1 calc R U . . .
C29 C 0.6998(5) 0.6087(3) 0.0656(3) 0.0382(14) Uani 1 1 d . . . . .
H29 H 0.676109 0.593474 0.023124 0.046 Uiso 1 1 calc R U . . .
C30 C 0.6794(5) 0.6695(3) 0.0834(2) 0.0306(12) Uani 1 1 d . . . . .
H30 H 0.638981 0.695527 0.052112 0.037 Uiso 1 1 calc R U . . .
C31 C 0.6566(5) 0.5673(2) 0.3745(2) 0.0272(11) Uani 1 1 d . . . . .
H31 H 0.707339 0.565284 0.412699 0.033 Uiso 1 1 calc R U . . .
C32 C 0.6129(5) 0.5127(2) 0.3487(3) 0.0333(13) Uani 1 1 d . . . . .
H32 H 0.632329 0.473678 0.368693 0.040 Uiso 1 1 calc R U . . .
C33 C 0.5395(5) 0.5157(3) 0.2928(3) 0.0373(14) Uani 1 1 d . . . . .
H33 H 0.506455 0.478501 0.274409 0.045 Uiso 1 1 calc R U . . .
C34 C 0.5148(5) 0.5725(2) 0.2642(3) 0.0303(12) Uani 1 1 d . . . . .
H34 H 0.465474 0.574765 0.225435 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5621(4) 0.6269(2) 0.2919(2) 0.0218(10) Uani 1 1 d . . . . .
C36 C 0.4630(4) 0.7022(2) 0.2194(2) 0.0221(10) Uani 1 1 d . . . . .
C37 C 0.3491(5) 0.6814(3) 0.2264(3) 0.0316(12) Uani 1 1 d . . . . .
H37 H 0.333184 0.650172 0.258065 0.038 Uiso 1 1 calc R U . . .
C38 C 0.2603(5) 0.7066(3) 0.1872(3) 0.0384(14) Uani 1 1 d . . . . .
H38 H 0.182507 0.693200 0.191826 0.046 Uiso 1 1 calc R U . . .
C39 C 0.2855(5) 0.7515(3) 0.1411(3) 0.0297(12) Uani 1 1 d . . . . .
H39 H 0.225617 0.769277 0.113321 0.036 Uiso 1 1 calc R U . . .
C40 C 0.3988(4) 0.7702(2) 0.1361(2) 0.0239(11) Uani 1 1 d . . . . .
H40 H 0.415335 0.801455 0.104632 0.029 Uiso 1 1 calc R U . . .
P1 P 0.31355(14) 0.47755(8) 0.12896(8) 0.0372(4) Uani 1 1 d . . . . .
F1 F 0.2917(5) 0.4576(3) 0.2024(2) 0.103(2) Uani 1 1 d . . . . .
F2 F 0.3413(4) 0.40623(17) 0.1115(2) 0.0625(11) Uani 1 1 d . . . . .
F3 F 0.1806(3) 0.4668(2) 0.1093(2) 0.0711(13) Uani 1 1 d . . . . .
F4 F 0.3358(4) 0.49614(18) 0.05546(18) 0.0557(10) Uani 1 1 d . . . . .
F5 F 0.4470(3) 0.48787(18) 0.1487(2) 0.0590(11) Uani 1 1 d . . . . .
F6 F 0.2878(4) 0.5490(2) 0.1456(2) 0.0744(14) Uani 1 1 d . . . . .
C41 C 0.2779(7) 0.4931(3) 0.4472(4) 0.059(2) Uani 1 1 d . . . . .
H41 H 0.318552 0.455588 0.466717 0.070 Uiso 1 1 calc R U . . .
Cl3 Cl 0.1466(2) 0.50307(13) 0.48600(13) 0.0972(9) Uani 1 1 d . . . . .
Cl4 Cl 0.3652(3) 0.55822(13) 0.46164(15) 0.1058(9) Uani 1 1 d . . . . .
Cl5 Cl 0.2538(2) 0.48092(12) 0.36249(11) 0.0839(7) Uani 1 1 d . . . . .
C42 C 0.5463(13) 0.9140(7) 0.4959(7) 0.336(7) Uiso 0.509(3) 1 d D . P A 1
H42A H 0.629840 0.921867 0.490306 0.404 Uiso 0.509(3) 1 calc R U P A 1
H42B H 0.508397 0.902019 0.452937 0.404 Uiso 0.509(3) 1 calc R U P A 1
Cl6 Cl 0.5238(16) 0.8573(8) 0.5578(8) 0.410(9) Uiso 0.509(3) 1 d D . P A 1
Cl7 Cl 0.478(2) 0.9787(8) 0.5311(10) 0.387(8) Uiso 0.509(3) 1 d D . P A 1
C42' C 0.5238(16) 0.8573(8) 0.5578(8) 0.410(9) Uiso 0.491(3) 1 d D . P A 2
H42C H 0.441599 0.843964 0.558477 0.492 Uiso 0.491(3) 1 calc R U P A 2
H42D H 0.574267 0.820177 0.553470 0.492 Uiso 0.491(3) 1 calc R U P A 2
Cl6' Cl 0.5463(13) 0.9140(7) 0.4959(7) 0.336(7) Uiso 0.491(3) 1 d D . P A 2
Cl7' Cl 0.5656(19) 0.9033(10) 0.6264(10) 0.387(8) Uiso 0.491(3) 1 d D . P A 2


_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 N5 1.974(4) . ?
Rh1 N2 1.980(4) . ?
Rh1 N11 1.986(4) . ?
Rh1 N8 1.990(4) . ?
Rh1 Rh2' 2.321(5) . ?
Rh1 Rh2 2.332(5) . ?
Rh1 Ni1 2.530(8) . ?
Rh1 Ni1' 2.540(9) . ?
Rh2 N9 2.073(9) . ?
Rh2 N3 2.076(8) . ?
Rh2 N6 2.091(8) . ?
Rh2 N12 2.099(9) . ?
Rh2 Cl2 2.445(5) . ?
Ni1 N7 2.053(13) . ?
Ni1 N10 2.088(13) . ?
Ni1 N4 2.107(13) . ?
Ni1 N1 2.189(13) . ?
Ni1 Cl1 2.254(9) . ?
Rh2' N4 2.075(9) . ?
Rh2' N10 2.078(9) . ?
Rh2' N1 2.092(9) . ?
Rh2' N7 2.101(9) . ?
Rh2' Cl1 2.459(5) . ?
Ni1' N9 2.075(14) . ?
Ni1' N12 2.086(14) . ?
Ni1' N3 2.120(14) . ?
Ni1' N6 2.157(13) . ?
Ni1' Cl2 2.239(9) . ?
N1 C5 1.358(6) . ?
N1 C1 1.359(6) . ?
N2 C6 1.375(6) . ?
N2 C5 1.386(6) . ?
N3 C10 1.348(6) . ?
N3 C6 1.363(6) . ?
N4 C11 1.350(6) . ?
N4 C15 1.364(6) . ?
N5 C16 1.376(6) . ?
N5 C15 1.392(6) . ?
N6 C20 1.344(6) . ?
N6 C16 1.369(6) . ?
N7 C21 1.353(6) . ?
N7 C25 1.364(6) . ?
N8 C26 1.374(6) . ?
N8 C25 1.385(6) . ?
N9 C30 1.356(6) . ?
N9 C26 1.373(6) . ?
N10 C31 1.355(6) . ?
N10 C35 1.359(6) . ?
N11 C35 1.379(6) . ?
N11 C36 1.381(6) . ?
N12 C40 1.349(6) . ?
N12 C36 1.361(6) . ?
C1 C2 1.363(8) . ?
C2 C3 1.386(8) . ?
C3 C4 1.374(7) . ?
C4 C5 1.403(7) . ?
C6 C7 1.403(7) . ?
C7 C8 1.369(7) . ?
C8 C9 1.397(8) . ?
C9 C10 1.371(7) . ?
C11 C12 1.366(8) . ?
C12 C13 1.389(8) . ?
C13 C14 1.371(7) . ?
C14 C15 1.395(7) . ?
C16 C17 1.403(7) . ?
C17 C18 1.367(7) . ?
C18 C19 1.401(7) . ?
C19 C20 1.375(7) . ?
C21 C22 1.360(7) . ?
C22 C23 1.389(8) . ?
C23 C24 1.367(7) . ?
C24 C25 1.402(7) . ?
C26 C27 1.401(7) . ?
C27 C28 1.386(8) . ?
C28 C29 1.384(8) . ?
C29 C30 1.371(8) . ?
C31 C32 1.363(7) . ?
C32 C33 1.384(8) . ?
C33 C34 1.370(7) . ?
C34 C35 1.391(7) . ?
C36 C37 1.401(7) . ?
C37 C38 1.376(7) . ?
C38 C39 1.382(8) . ?
C39 C40 1.374(7) . ?
P1 F4 1.576(4) . ?
P1 F1 1.582(4) . ?
P1 F3 1.584(4) . ?
P1 F5 1.588(4) . ?
P1 F6 1.594(4) . ?
P1 F2 1.600(4) . ?
C41 Cl4 1.734(8) . ?
C41 Cl5 1.748(8) . ?
C41 Cl3 1.752(8) . ?
C42 Cl7 1.759(9) . ?
C42 Cl6 1.774(7) . ?
Cl7 Cl7 1.66(4) 3_676 ?
C42' Cl7' 1.753(9) . ?
C42' Cl6' 1.774(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
N5 Rh1 N2 91.01(16) . . ?
N5 Rh1 N11 179.02(16) . . ?
N2 Rh1 N11 89.62(16) . . ?
N5 Rh1 N8 90.66(16) . . ?
N2 Rh1 N8 178.21(16) . . ?
N11 Rh1 N8 88.71(16) . . ?
N5 Rh1 Rh2' 90.6(2) . . ?
N2 Rh1 Rh2' 91.3(2) . . ?
N11 Rh1 Rh2' 88.6(2) . . ?
N8 Rh1 Rh2' 89.3(2) . . ?
N5 Rh1 Rh2 91.0(2) . . ?
N2 Rh1 Rh2 90.3(2) . . ?
N11 Rh1 Rh2 89.7(2) . . ?
N8 Rh1 Rh2 89.0(2) . . ?
N5 Rh1 Ni1 90.3(3) . . ?
N2 Rh1 Ni1 92.9(3) . . ?
N11 Rh1 Ni1 89.0(3) . . ?
N8 Rh1 Ni1 87.7(3) . . ?
Rh2 Rh1 Ni1 176.5(3) . . ?
N5 Rh1 Ni1' 92.0(3) . . ?
N2 Rh1 Ni1' 90.4(3) . . ?
N11 Rh1 Ni1' 88.7(3) . . ?
N8 Rh1 Ni1' 88.9(3) . . ?
Rh2' Rh1 Ni1' 176.8(4) . . ?
N9 Rh2 N3 171.9(3) . . ?
N9 Rh2 N6 91.8(3) . . ?
N3 Rh2 N6 90.4(3) . . ?
N9 Rh2 N12 88.6(3) . . ?
N3 Rh2 N12 88.1(3) . . ?
N6 Rh2 N12 171.1(3) . . ?
N9 Rh2 Rh1 86.7(3) . . ?
N3 Rh2 Rh1 85.7(2) . . ?
N6 Rh2 Rh1 85.2(2) . . ?
N12 Rh2 Rh1 85.9(3) . . ?
N9 Rh2 Cl2 93.5(2) . . ?
N3 Rh2 Cl2 94.0(3) . . ?
N6 Rh2 Cl2 95.2(3) . . ?
N12 Rh2 Cl2 93.6(2) . . ?
Rh1 Rh2 Cl2 179.5(4) . . ?
N7 Ni1 N10 88.6(5) . . ?
N7 Ni1 N4 88.2(5) . . ?
N10 Ni1 N4 161.9(5) . . ?
N7 Ni1 N1 160.5(5) . . ?
N10 Ni1 N1 88.0(5) . . ?
N4 Ni1 N1 89.1(5) . . ?
N7 Ni1 Cl1 101.7(4) . . ?
N10 Ni1 Cl1 97.7(5) . . ?
N4 Ni1 Cl1 100.4(5) . . ?
N1 Ni1 Cl1 97.8(5) . . ?
N7 Ni1 Rh1 82.5(4) . . ?
N10 Ni1 Rh1 81.3(3) . . ?
N4 Ni1 Rh1 80.7(3) . . ?
N1 Ni1 Rh1 78.0(3) . . ?
Cl1 Ni1 Rh1 175.7(6) . . ?
N4 Rh2' N10 172.0(4) . . ?
N4 Rh2' N1 92.6(3) . . ?
N10 Rh2' N1 90.9(3) . . ?
N4 Rh2' N7 87.9(3) . . ?
N10 Rh2' N7 87.6(3) . . ?
N1 Rh2' N7 171.6(3) . . ?
N4 Rh2' Rh1 86.5(3) . . ?
N10 Rh2' Rh1 86.7(3) . . ?
N1 Rh2' Rh1 84.8(2) . . ?
N7 Rh2' Rh1 86.8(3) . . ?
N4 Rh2' Cl1 94.9(3) . . ?
N10 Rh2' Cl1 91.9(3) . . ?
N1 Rh2' Cl1 94.4(3) . . ?
N7 Rh2' Cl1 93.9(2) . . ?
Rh1 Rh2' Cl1 178.4(4) . . ?
N9 Ni1' N12 88.9(5) . . ?
N9 Ni1' N3 161.1(5) . . ?
N12 Ni1' N3 87.3(5) . . ?
N9 Ni1' N6 89.9(5) . . ?
N12 Ni1' N6 159.9(5) . . ?
N3 Ni1' N6 87.4(5) . . ?
N9 Ni1' Cl2 99.8(5) . . ?
N12 Ni1' Cl2 100.3(4) . . ?
N3 Ni1' Cl2 99.1(5) . . ?
N6 Ni1' Cl2 99.6(5) . . ?
N9 Ni1' Rh1 81.4(4) . . ?
N12 Ni1' Rh1 81.1(4) . . ?
N3 Ni1' Rh1 79.8(3) . . ?
N6 Ni1' Rh1 78.9(3) . . ?
Cl2 Ni1' Rh1 178.2(7) . . ?
C5 N1 C1 117.5(4) . . ?
C5 N1 Rh2' 121.2(4) . . ?
C1 N1 Rh2' 120.7(4) . . ?
C5 N1 Ni1 126.3(4) . . ?
C1 N1 Ni1 115.9(4) . . ?
C6 N2 C5 124.5(4) . . ?
C6 N2 Rh1 118.7(3) . . ?
C5 N2 Rh1 116.5(3) . . ?
C10 N3 C6 118.5(4) . . ?
C10 N3 Rh2 121.1(4) . . ?
C6 N3 Rh2 120.4(4) . . ?
C10 N3 Ni1' 116.3(4) . . ?
C6 N3 Ni1' 125.1(4) . . ?
C11 N4 C15 117.9(4) . . ?
C11 N4 Rh2' 121.6(4) . . ?
C15 N4 Rh2' 120.4(3) . . ?
C11 N4 Ni1 116.9(4) . . ?
C15 N4 Ni1 125.1(4) . . ?
C16 N5 C15 123.9(4) . . ?
C16 N5 Rh1 118.0(3) . . ?
C15 N5 Rh1 118.0(3) . . ?
C20 N6 C16 117.9(4) . . ?
C20 N6 Rh2 121.3(4) . . ?
C16 N6 Rh2 120.7(3) . . ?
C20 N6 Ni1' 116.1(4) . . ?
C16 N6 Ni1' 126.0(4) . . ?
C21 N7 C25 118.3(4) . . ?
C21 N7 Ni1 117.9(4) . . ?
C25 N7 Ni1 123.9(4) . . ?
C21 N7 Rh2' 123.1(4) . . ?
C25 N7 Rh2' 118.6(4) . . ?
C26 N8 C25 123.2(4) . . ?
C26 N8 Rh1 117.5(3) . . ?
C25 N8 Rh1 119.1(3) . . ?
C30 N9 C26 117.5(4) . . ?
C30 N9 Rh2 122.3(4) . . ?
C26 N9 Rh2 119.5(3) . . ?
C30 N9 Ni1' 116.7(4) . . ?
C26 N9 Ni1' 125.3(4) . . ?
C31 N10 C35 118.7(4) . . ?
C31 N10 Rh2' 122.1(4) . . ?
C35 N10 Rh2' 119.0(3) . . ?
C31 N10 Ni1 116.2(4) . . ?
C35 N10 Ni1 125.0(4) . . ?
C35 N11 C36 123.2(4) . . ?
C35 N11 Rh1 118.8(3) . . ?
C36 N11 Rh1 117.9(3) . . ?
C40 N12 C36 118.0(4) . . ?
C40 N12 Ni1' 117.1(4) . . ?
C36 N12 Ni1' 124.8(4) . . ?
C40 N12 Rh2 122.0(4) . . ?
C36 N12 Rh2 119.6(3) . . ?
N1 C1 C2 123.5(5) . . ?
C1 C2 C3 119.1(5) . . ?
C4 C3 C2 119.1(5) . . ?
C3 C4 C5 119.5(5) . . ?
N1 C5 N2 115.4(4) . . ?
N1 C5 C4 121.4(4) . . ?
N2 C5 C4 122.9(4) . . ?
N3 C6 N2 115.9(4) . . ?
N3 C6 C7 120.4(4) . . ?
N2 C6 C7 123.6(4) . . ?
C8 C7 C6 120.2(5) . . ?
C7 C8 C9 119.0(5) . . ?
C10 C9 C8 118.5(5) . . ?
N3 C10 C9 123.3(5) . . ?
N4 C11 C12 123.7(5) . . ?
C11 C12 C13 118.3(5) . . ?
C14 C13 C12 119.5(5) . . ?
C13 C14 C15 119.8(5) . . ?
N4 C15 N5 115.7(4) . . ?
N4 C15 C14 120.8(4) . . ?
N5 C15 C14 123.4(4) . . ?
N6 C16 N5 115.6(4) . . ?
N6 C16 C17 120.3(4) . . ?
N5 C16 C17 123.8(4) . . ?
C18 C17 C16 120.5(5) . . ?
C17 C18 C19 119.2(5) . . ?
C20 C19 C18 117.6(5) . . ?
N6 C20 C19 124.5(5) . . ?
N7 C21 C22 123.7(5) . . ?
C21 C22 C23 118.1(5) . . ?
C24 C23 C22 119.8(5) . . ?
C23 C24 C25 119.8(5) . . ?
N7 C25 N8 116.0(4) . . ?
N7 C25 C24 120.2(4) . . ?
N8 C25 C24 123.5(4) . . ?
N9 C26 N8 115.5(4) . . ?
N9 C26 C27 120.6(4) . . ?
N8 C26 C27 123.4(4) . . ?
C28 C27 C26 119.7(5) . . ?
C29 C28 C27 119.9(5) . . ?
C30 C29 C28 117.7(5) . . ?
N9 C30 C29 124.6(5) . . ?
N10 C31 C32 123.0(5) . . ?
C31 C32 C33 118.4(5) . . ?
C34 C33 C32 119.6(5) . . ?
C33 C34 C35 120.0(5) . . ?
N10 C35 N11 115.5(4) . . ?
N10 C35 C34 120.3(4) . . ?
N11 C35 C34 123.9(4) . . ?
N12 C36 N11 115.9(4) . . ?
N12 C36 C37 121.0(4) . . ?
N11 C36 C37 122.8(5) . . ?
C38 C37 C36 119.6(5) . . ?
C37 C38 C39 119.2(5) . . ?
C40 C39 C38 118.9(5) . . ?
N12 C40 C39 123.2(5) . . ?
F4 P1 F1 178.9(3) . . ?
F4 P1 F3 89.8(2) . . ?
F1 P1 F3 90.2(3) . . ?
F4 P1 F5 90.2(2) . . ?
F1 P1 F5 89.8(3) . . ?
F3 P1 F5 179.6(3) . . ?
F4 P1 F6 90.0(2) . . ?
F1 P1 F6 91.1(3) . . ?
F3 P1 F6 90.3(3) . . ?
F5 P1 F6 90.1(2) . . ?
F4 P1 F2 89.3(2) . . ?
F1 P1 F2 89.6(3) . . ?
F3 P1 F2 90.4(2) . . ?
F5 P1 F2 89.2(2) . . ?
F6 P1 F2 179.0(3) . . ?
Cl4 C41 Cl5 110.4(4) . . ?
Cl4 C41 Cl3 109.5(4) . . ?
Cl5 C41 Cl3 111.0(5) . . ?
Cl7 C42 Cl6 99.6(11) . . ?
Cl7 Cl7 C42 87.8(15) 3_676 . ?
Cl7' C42' Cl6' 97.7(13) . . ?

_refine_diff_density_max         1.118
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_ic17172
_database_code_depnum_ccdc_archive 'CCDC 2033122'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41.50 H33.50 Au Cl6.50 N12 Rh2'
_chemical_formula_weight         1333.51

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'
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'
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/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                   8.9453(2)
_cell_length_b                   34.2269(9)
_cell_length_c                   15.0001(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.1383(9)
_cell_angle_gamma                90
_cell_volume                     4574.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    26326
_cell_measurement_theta_min      1.19
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_F_000             2584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.339
_shelx_estimated_absorpt_T_min   0.329
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4291
_exptl_absorpt_correction_T_max  0.8813
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26318
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.246
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10427
_reflns_number_gt                7515
_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       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0324P)²+22.8208P] 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         10427
_refine_ls_number_parameters     577
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.029
_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 0.90842(3) 0.14053(2) 0.36314(2) 0.03453(8) Uani 1 1 d . . . . .
Cl1 Cl 0.83709(19) 0.19008(6) 0.44917(12) 0.0458(4) Uani 1 1 d . . . . .
Cl2 Cl 0.9852(2) 0.09246(7) 0.27399(14) 0.0602(6) Uani 1 1 d . . . . .
Rh1 Rh 0.49772(4) 0.32196(2) 0.39533(3) 0.01693(10) Uani 1 1 d . . . . .
Rh2 Rh 0.43844(5) 0.38380(2) 0.32594(3) 0.01945(10) Uani 1 1 d . . . . .
N1 N 0.6977(5) 0.32410(14) 0.3404(3) 0.0209(10) Uani 1 1 d . . . . .
N2 N 0.6219(5) 0.37947(14) 0.2577(3) 0.0229(10) Uani 1 1 d . . . . .
N3 N 0.5592(7) 0.43523(17) 0.1762(4) 0.0451(15) Uani 1 1 d . . . . .
N4 N 0.2918(5) 0.32373(14) 0.4492(3) 0.0202(10) Uani 1 1 d . . . . .
N5 N 0.2525(5) 0.38554(14) 0.3914(3) 0.0228(10) Uani 1 1 d . . . . .
N6 N 0.2731(6) 0.43907(15) 0.3113(3) 0.0330(12) Uani 1 1 d . . . . .
N7 N 0.3291(5) 0.35486(14) 0.2206(3) 0.0205(10) Uani 1 1 d . . . . .
N8 N 0.3992(5) 0.29438(13) 0.2856(3) 0.0186(10) Uani 1 1 d . . . . .
N9 N 0.2262(5) 0.24249(15) 0.2651(3) 0.0262(11) Uani 1 1 d . . . . .
N10 N 0.5669(5) 0.40937(14) 0.4318(3) 0.0237(11) Uani 1 1 d . . . . .
N11 N 0.5917(5) 0.35027(14) 0.5029(3) 0.0202(10) Uani 1 1 d . . . . .
N12 N 0.5932(5) 0.28601(14) 0.5210(3) 0.0198(10) Uani 1 1 d . . . . .
C1 C 0.8026(6) 0.29620(18) 0.3631(3) 0.0251(13) Uani 1 1 d . . . . .
H1 H 0.782814 0.278053 0.408502 0.030 Uiso 1 1 calc R U . . .
C2 C 0.9347(6) 0.2927(2) 0.3245(4) 0.0320(15) Uani 1 1 d . . . . .
H2 H 1.003149 0.272185 0.341031 0.038 Uiso 1 1 calc R U . . .
C3 C 0.9657(7) 0.3201(2) 0.2603(4) 0.0376(16) Uani 1 1 d . . . . .
H3 H 1.056310 0.318618 0.231973 0.045 Uiso 1 1 calc R U . . .
C4 C 0.8652(7) 0.3492(2) 0.2385(4) 0.0334(15) Uani 1 1 d . . . . .
H4 H 0.888193 0.368464 0.196247 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7278(6) 0.35119(18) 0.2773(3) 0.0236(13) Uani 1 1 d . . . . .
C6 C 0.6110(7) 0.39852(18) 0.1743(4) 0.0280(13) Uani 1 1 d . . . . .
C7 C 0.6367(8) 0.3797(2) 0.0948(4) 0.0352(15) Uani 1 1 d . . . . .
H7 H 0.675101 0.353815 0.095622 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6058(10) 0.3992(2) 0.0150(5) 0.056(2) Uani 1 1 d . . . . .
H8 H 0.624589 0.387089 -0.039839 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5478(13) 0.4362(3) 0.0153(5) 0.075(3) Uani 1 1 d . . . . .
H9 H 0.523005 0.449803 -0.039208 0.090 Uiso 1 1 calc R U . . .
C10 C 0.5260(11) 0.4532(2) 0.0971(5) 0.063(3) Uani 1 1 d . . . . .
H10 H 0.485696 0.478923 0.097208 0.076 Uiso 1 1 calc R U . . .
C11 C 0.2468(6) 0.29244(18) 0.4943(4) 0.0243(12) Uani 1 1 d . . . . .
H11 H 0.302905 0.268923 0.492793 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1227(6) 0.2931(2) 0.5425(4) 0.0313(14) Uani 1 1 d . . . . .
H12 H 0.092202 0.270380 0.572381 0.038 Uiso 1 1 calc R U . . .
C13 C 0.0432(7) 0.3279(2) 0.5461(4) 0.0340(16) Uani 1 1 d . . . . .
H13 H -0.039114 0.329678 0.581775 0.041 Uiso 1 1 calc R U . . .
C14 C 0.0836(6) 0.35961(19) 0.4984(4) 0.0279(13) Uani 1 1 d . . . . .
H14 H 0.029246 0.383371 0.500791 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2076(6) 0.35708(17) 0.4447(3) 0.0219(12) Uani 1 1 d . . . . .
C16 C 0.1775(7) 0.41844(18) 0.3579(4) 0.0277(13) Uani 1 1 d . . . . .
C17 C 0.0283(8) 0.4298(2) 0.3606(5) 0.0449(18) Uani 1 1 d . . . . .
H17 H -0.038727 0.414784 0.392414 0.054 Uiso 1 1 calc R U . . .
C18 C -0.0195(10) 0.4633(3) 0.3158(5) 0.060(2) Uani 1 1 d . . . . .
H18 H -0.120314 0.471860 0.316676 0.072 Uiso 1 1 calc R U . . .
C19 C 0.0810(11) 0.4844(2) 0.2694(5) 0.060(2) Uani 1 1 d . . . . .
H19 H 0.049758 0.507638 0.238530 0.072 Uiso 1 1 calc R U . . .
C20 C 0.2241(9) 0.4716(2) 0.2686(4) 0.0440(18) Uani 1 1 d . . . . .
H20 H 0.292118 0.486153 0.236594 0.053 Uiso 1 1 calc R U . . .
C21 C 0.2615(7) 0.3758(2) 0.1511(4) 0.0310(14) Uani 1 1 d . . . . .
H21 H 0.254530 0.403378 0.156961 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2029(7) 0.3586(2) 0.0729(4) 0.0336(15) Uani 1 1 d . . . . .
H22 H 0.150767 0.373781 0.027084 0.040 Uiso 1 1 calc R U . . .
C23 C 0.2213(7) 0.31871(19) 0.0622(4) 0.0298(14) Uani 1 1 d . . . . .
H23 H 0.186612 0.306389 0.007506 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2898(6) 0.29729(19) 0.1310(3) 0.0257(13) Uani 1 1 d . . . . .
H24 H 0.304695 0.270050 0.123453 0.031 Uiso 1 1 calc R U . . .
C25 C 0.3389(6) 0.31527(17) 0.2133(3) 0.0199(12) Uani 1 1 d . . . . .
C26 C 0.3647(6) 0.25475(16) 0.2950(3) 0.0196(11) Uani 1 1 d . . . . .
C27 C 0.4691(6) 0.23006(17) 0.3411(4) 0.0244(12) Uani 1 1 d . . . . .
H27 H 0.565361 0.239676 0.362336 0.029 Uiso 1 1 calc R U . . .
C28 C 0.4319(7) 0.19185(19) 0.3556(4) 0.0323(14) Uani 1 1 d . . . . .
H28 H 0.502129 0.174655 0.386413 0.039 Uiso 1 1 calc R U . . .
C29 C 0.2891(7) 0.17865(19) 0.3243(4) 0.0323(14) Uani 1 1 d . . . . .
H29 H 0.259436 0.152394 0.333275 0.039 Uiso 1 1 calc R U . . .
C30 C 0.1930(7) 0.20494(19) 0.2801(4) 0.0307(14) Uani 1 1 d . . . . .
H30 H 0.095990 0.195902 0.258602 0.037 Uiso 1 1 calc R U . . .
C31 C 0.5992(7) 0.44781(18) 0.4255(4) 0.0286(13) Uani 1 1 d . . . . .
H31 H 0.553020 0.462131 0.376182 0.034 Uiso 1 1 calc R U . . .
C32 C 0.6956(8) 0.4672(2) 0.4870(4) 0.0363(15) Uani 1 1 d . . . . .
H32 H 0.714240 0.494319 0.481078 0.044 Uiso 1 1 calc R U . . .
C33 C 0.7651(7) 0.44581(19) 0.5581(4) 0.0349(15) Uani 1 1 d . . . . .
H33 H 0.833642 0.458271 0.601096 0.042 Uiso 1 1 calc R U . . .
C34 C 0.7345(6) 0.40691(19) 0.5660(4) 0.0275(13) Uani 1 1 d . . . . .
H34 H 0.782531 0.392360 0.614298 0.033 Uiso 1 1 calc R U . . .
C35 C 0.6323(6) 0.38819(17) 0.5028(3) 0.0219(12) Uani 1 1 d . . . . .
C36 C 0.6298(6) 0.32032(18) 0.5629(3) 0.0221(12) Uani 1 1 d . . . . .
C37 C 0.6895(6) 0.32113(18) 0.6522(4) 0.0262(13) Uani 1 1 d . . . . .
H37 H 0.709734 0.345211 0.682412 0.031 Uiso 1 1 calc R U . . .
C38 C 0.7182(7) 0.2860(2) 0.6952(4) 0.0308(14) Uani 1 1 d . . . . .
H38 H 0.762092 0.285758 0.755304 0.037 Uiso 1 1 calc R U . . .
C39 C 0.6840(7) 0.25115(19) 0.6522(4) 0.0303(14) Uani 1 1 d . . . . .
H39 H 0.704195 0.226882 0.681571 0.036 Uiso 1 1 calc R U . . .
C40 C 0.6193(6) 0.25253(18) 0.5650(4) 0.0235(12) Uani 1 1 d . . . . .
H40 H 0.592388 0.228694 0.535383 0.028 Uiso 1 1 calc R U . . .
C41 C 0.3649(8) 0.0723(2) 0.2264(4) 0.0435(17) Uani 1 1 d . . . . .
H41 H 0.283107 0.086731 0.253643 0.052 Uiso 1 1 calc R U . . .
Cl3 Cl 0.3549(3) 0.02253(6) 0.25331(15) 0.0641(6) Uani 1 1 d . . . . .
Cl4 Cl 0.5392(3) 0.09058(7) 0.26961(13) 0.0664(6) Uani 1 1 d . . . . .
Cl5 Cl 0.3401(3) 0.07699(9) 0.10896(15) 0.0870(9) Uani 1 1 d . . . . .
C42 C 0.0090(16) 0.0244(3) 0.4941(9) 0.255(5) Uani 0.5 1 d . U P . .
H42 H -0.030299 0.031338 0.431635 0.305 Uiso 0.5 1 calc R U P A .
Cl6 Cl -0.0610(9) 0.0556(3) 0.5615(5) 0.137(3) Uani 0.5 1 d . . P A -1
Cl7 Cl 0.1868(8) 0.0284(3) 0.5006(5) 0.145(3) Uani 0.5 1 d . U P A -1
Cl8 Cl 0.0090(16) 0.0244(3) 0.4941(9) 0.255(5) Uani 0.5 1 d . . P A -1


_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 Cl1 2.2573(18) . ?
Au1 Cl2 2.265(2) . ?
Rh1 N11 2.002(4) . ?
Rh1 N8 2.029(4) . ?
Rh1 N1 2.037(4) . ?
Rh1 N4 2.077(4) . ?
Rh1 N12 2.347(4) . ?
Rh1 Rh2 2.3969(6) . ?
Rh2 N5 2.006(4) . ?
Rh2 N2 2.016(4) . ?
Rh2 N7 2.039(4) . ?
Rh2 N10 2.069(4) . ?
Rh2 N6 2.399(5) . ?
N1 C1 1.360(7) . ?
N1 C5 1.369(7) . ?
N2 C5 1.368(8) . ?
N2 C6 1.407(7) . ?
N3 C6 1.341(8) . ?
N3 C10 1.347(9) . ?
N4 C11 1.348(7) . ?
N4 C15 1.366(7) . ?
N5 C15 1.344(7) . ?
N5 C16 1.382(7) . ?
N6 C20 1.337(8) . ?
N6 C16 1.351(8) . ?
N7 C21 1.362(7) . ?
N7 C25 1.363(7) . ?
N8 C25 1.369(7) . ?
N8 C26 1.401(7) . ?
N9 C30 1.343(8) . ?
N9 C26 1.346(7) . ?
N10 C31 1.352(7) . ?
N10 C35 1.375(7) . ?
N11 C35 1.348(7) . ?
N11 C36 1.386(7) . ?
N12 C40 1.332(7) . ?
N12 C36 1.358(7) . ?
C1 C2 1.367(8) . ?
C2 C3 1.391(9) . ?
C3 C4 1.360(9) . ?
C4 C5 1.408(8) . ?
C6 C7 1.392(8) . ?
C7 C8 1.377(9) . ?
C8 C9 1.366(11) . ?
C9 C10 1.389(10) . ?
C11 C12 1.378(8) . ?
C12 C13 1.392(9) . ?
C13 C14 1.366(9) . ?
C14 C15 1.430(8) . ?
C16 C17 1.394(9) . ?
C17 C18 1.377(10) . ?
C18 C19 1.388(12) . ?
C19 C20 1.354(11) . ?
C21 C22 1.373(8) . ?
C22 C23 1.387(9) . ?
C23 C24 1.365(8) . ?
C24 C25 1.414(7) . ?
C26 C27 1.396(8) . ?
C27 C28 1.372(8) . ?
C28 C29 1.396(9) . ?
C29 C30 1.374(9) . ?
C31 C32 1.375(8) . ?
C32 C33 1.393(9) . ?
C33 C34 1.366(9) . ?
C34 C35 1.410(8) . ?
C36 C37 1.397(7) . ?
C37 C38 1.379(8) . ?
C38 C39 1.376(9) . ?
C39 C40 1.382(8) . ?
C41 Cl4 1.750(8) . ?
C41 Cl3 1.754(7) . ?
C41 Cl5 1.763(7) . ?
C42 Cl7 1.590(14) . ?
C42 Cl6 1.632(14) . ?
C42 C42 1.69(2) 3_556 ?

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
Cl1 Au1 Cl2 177.81(8) . . ?
N11 Rh1 N8 178.62(18) . . ?
N11 Rh1 N1 89.31(17) . . ?
N8 Rh1 N1 91.28(17) . . ?
N11 Rh1 N4 89.72(17) . . ?
N8 Rh1 N4 89.61(17) . . ?
N1 Rh1 N4 176.14(19) . . ?
N11 Rh1 N12 60.65(17) . . ?
N8 Rh1 N12 120.54(17) . . ?
N1 Rh1 N12 94.25(16) . . ?
N4 Rh1 N12 88.53(16) . . ?
N11 Rh1 Rh2 89.04(13) . . ?
N8 Rh1 Rh2 89.74(13) . . ?
N1 Rh1 Rh2 87.76(13) . . ?
N4 Rh1 Rh2 88.49(13) . . ?
N12 Rh1 Rh2 149.55(11) . . ?
N5 Rh2 N2 177.18(19) . . ?
N5 Rh2 N7 91.87(18) . . ?
N2 Rh2 N7 85.79(18) . . ?
N5 Rh2 N10 92.27(18) . . ?
N2 Rh2 N10 89.95(18) . . ?
N7 Rh2 N10 174.31(18) . . ?
N5 Rh2 Rh1 88.54(13) . . ?
N2 Rh2 Rh1 89.83(14) . . ?
N7 Rh2 Rh1 88.83(13) . . ?
N10 Rh2 Rh1 87.38(14) . . ?
N5 Rh2 N6 59.34(18) . . ?
N2 Rh2 N6 122.34(19) . . ?
N7 Rh2 N6 93.63(17) . . ?
N10 Rh2 N6 91.84(18) . . ?
Rh1 Rh2 N6 147.83(13) . . ?
C1 N1 C5 118.3(5) . . ?
C1 N1 Rh1 119.0(4) . . ?
C5 N1 Rh1 122.6(4) . . ?
C5 N2 C6 120.7(5) . . ?
C5 N2 Rh2 121.5(4) . . ?
C6 N2 Rh2 115.0(4) . . ?
C6 N3 C10 117.3(6) . . ?
C11 N4 C15 120.0(5) . . ?
C11 N4 Rh1 119.2(4) . . ?
C15 N4 Rh1 120.6(4) . . ?
C15 N5 C16 130.2(5) . . ?
C15 N5 Rh2 125.1(4) . . ?
C16 N5 Rh2 104.1(4) . . ?
C20 N6 C16 119.1(6) . . ?
C20 N6 Rh2 150.7(5) . . ?
C16 N6 Rh2 87.4(4) . . ?
C21 N7 C25 119.3(5) . . ?
C21 N7 Rh2 119.1(4) . . ?
C25 N7 Rh2 121.0(3) . . ?
C25 N8 C26 120.7(4) . . ?
C25 N8 Rh1 120.8(4) . . ?
C26 N8 Rh1 116.9(3) . . ?
C30 N9 C26 116.9(5) . . ?
C31 N10 C35 119.2(5) . . ?
C31 N10 Rh2 117.7(4) . . ?
C35 N10 Rh2 122.7(4) . . ?
C35 N11 C36 131.5(5) . . ?
C35 N11 Rh1 124.0(4) . . ?
C36 N11 Rh1 103.1(3) . . ?
C40 N12 C36 119.4(5) . . ?
C40 N12 Rh1 152.1(4) . . ?
C36 N12 Rh1 88.5(3) . . ?
N1 C1 C2 124.0(6) . . ?
C1 C2 C3 117.9(6) . . ?
C4 C3 C2 119.5(6) . . ?
C3 C4 C5 121.2(6) . . ?
N2 C5 N1 116.9(5) . . ?
N2 C5 C4 124.0(6) . . ?
N1 C5 C4 119.1(5) . . ?
N3 C6 C7 122.4(6) . . ?
N3 C6 N2 114.3(5) . . ?
C7 C6 N2 122.9(6) . . ?
C8 C7 C6 119.0(7) . . ?
C9 C8 C7 119.5(7) . . ?
C8 C9 C10 118.4(7) . . ?
N3 C10 C9 123.3(7) . . ?
N4 C11 C12 122.8(6) . . ?
C11 C12 C13 118.2(6) . . ?
C14 C13 C12 119.9(5) . . ?
C13 C14 C15 120.1(6) . . ?
N5 C15 N4 116.2(5) . . ?
N5 C15 C14 125.4(5) . . ?
N4 C15 C14 118.4(5) . . ?
N6 C16 N5 107.7(5) . . ?
N6 C16 C17 121.4(6) . . ?
N5 C16 C17 130.7(6) . . ?
C18 C17 C16 118.3(7) . . ?
C17 C18 C19 119.4(7) . . ?
C20 C19 C18 119.4(7) . . ?
N6 C20 C19 122.3(7) . . ?
N7 C21 C22 122.5(6) . . ?
C21 C22 C23 118.7(6) . . ?
C24 C23 C22 119.4(5) . . ?
C23 C24 C25 120.6(6) . . ?
N7 C25 N8 118.6(5) . . ?
N7 C25 C24 119.1(5) . . ?
N8 C25 C24 122.3(5) . . ?
N9 C26 C27 122.1(5) . . ?
N9 C26 N8 118.2(5) . . ?
C27 C26 N8 119.5(5) . . ?
C28 C27 C26 119.7(5) . . ?
C27 C28 C29 118.9(6) . . ?
C30 C29 C28 117.7(6) . . ?
N9 C30 C29 124.7(6) . . ?
N10 C31 C32 123.1(6) . . ?
C31 C32 C33 118.1(6) . . ?
C34 C33 C32 119.9(6) . . ?
C33 C34 C35 120.5(6) . . ?
N11 C35 N10 114.4(5) . . ?
N11 C35 C34 126.5(5) . . ?
N10 C35 C34 119.1(5) . . ?
N12 C36 N11 107.7(4) . . ?
N12 C36 C37 121.1(5) . . ?
N11 C36 C37 131.2(6) . . ?
C38 C37 C36 118.1(6) . . ?
C39 C38 C37 120.8(5) . . ?
C38 C39 C40 118.1(6) . . ?
N12 C40 C39 122.5(6) . . ?
Cl4 C41 Cl3 108.9(4) . . ?
Cl4 C41 Cl5 111.4(4) . . ?
Cl3 C41 Cl5 108.3(4) . . ?
Cl7 C42 Cl6 110.1(8) . . ?
Cl7 C42 C42 100.5(13) . 3_556 ?
Cl6 C42 C42 122.5(12) . 3_556 ?

_refine_diff_density_max         2.400
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_ic17269
_database_code_depnum_ccdc_archive 'CCDC 2033113'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Cl2 N12 O Pt Rh2'
_chemical_formula_weight         1226.70

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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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                   16.2210(10)
_cell_length_b                   15.8110(10)
_cell_length_c                   16.9816(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.7660(10)
_cell_angle_gamma                90
_cell_volume                     4278.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4437
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.201
_shelx_estimated_absorpt_T_min   0.518
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5182
_exptl_absorpt_correction_T_max  0.8841
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27376
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.775
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9826
_reflns_number_gt                7986
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0244P)²+4.7270P] 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         9826
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_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
Pt1 Pt 0.1435(3) 0.4574(3) 0.3054(2) 0.0132(3) Uani 0.5362(16) 1 d . . P A 1
Rh1 Rh 0.3429(7) 0.5880(8) 0.1645(5) 0.0138(4) Uani 0.5362(16) 1 d . . P A 1
Rh1' Rh 0.1369(7) 0.4586(7) 0.2956(5) 0.0132(3) Uani 0.4638(16) 1 d . . P A 2
Pt1' Pt 0.3475(4) 0.5862(4) 0.1750(3) 0.0138(4) Uani 0.4638(16) 1 d . . P A 2
Rh2 Rh 0.24410(3) 0.52182(3) 0.23639(3) 0.01530(11) Uani 1 1 d . . . . .
Cl1 Cl 0.45901(11) 0.66738(12) 0.09733(11) 0.0323(4) Uani 1 1 d . . . . .
Cl2 Cl 0.02320(11) 0.38135(11) 0.38242(11) 0.0292(4) Uani 1 1 d . . . . .
N1 N 0.2912(3) 0.6993(3) 0.1949(3) 0.0195(12) Uani 1 1 d . . . . .
N2 N 0.1728(3) 0.6267(3) 0.2168(3) 0.0167(11) Uani 1 1 d . . . . .
N3 N 0.0603(3) 0.5483(3) 0.2461(3) 0.0193(12) Uani 1 1 d . . . . .
N4 N 0.3895(3) 0.4671(3) 0.1599(3) 0.0167(11) Uani 1 1 d . . . . .
N5 N 0.3157(3) 0.4171(3) 0.2557(3) 0.0184(12) Uani 1 1 d . . . . .
N6 N 0.2367(3) 0.3761(3) 0.3511(3) 0.0180(12) Uani 1 1 d . . . . .
N7 N 0.2570(3) 0.5741(3) 0.0671(3) 0.0179(11) Uani 1 1 d . . . . .
N8 N 0.1844(3) 0.4750(3) 0.1312(3) 0.0190(12) Uani 1 1 d . . . . .
N9 N 0.1095(3) 0.3838(3) 0.2006(3) 0.0175(11) Uani 1 1 d . . . . .
N10 N 0.4206(3) 0.5893(3) 0.2831(3) 0.0185(12) Uani 1 1 d . . . . .
N11 N 0.3031(3) 0.5704(3) 0.3423(3) 0.0183(12) Uani 1 1 d . . . . .
N12 N 0.1822(3) 0.5428(3) 0.3935(3) 0.0180(11) Uani 1 1 d . . . . .
C1 C 0.3376(4) 0.7715(4) 0.2003(4) 0.0238(15) Uani 1 1 d . . . . .
H1 H 0.393747 0.768348 0.191798 0.029 Uiso 1 1 calc R U . . .
C2 C 0.3065(5) 0.8490(4) 0.2175(4) 0.0292(17) Uani 1 1 d . . . . .
H2 H 0.340411 0.898236 0.220422 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2256(5) 0.8538(4) 0.2304(4) 0.0272(16) Uani 1 1 d . . . . .
H3 H 0.202323 0.906888 0.240670 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1783(4) 0.7813(4) 0.2285(4) 0.0240(15) Uani 1 1 d . . . . .
H4 H 0.122586 0.784384 0.238207 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2121(4) 0.7023(4) 0.2121(4) 0.0169(13) Uani 1 1 d . . . . .
C6 C 0.0883(4) 0.6166(4) 0.2098(4) 0.0167(13) Uani 1 1 d . . . . .
C7 C 0.0284(4) 0.6690(4) 0.1620(4) 0.0209(14) Uani 1 1 d . . . . .
H7 H 0.046228 0.715416 0.133859 0.025 Uiso 1 1 calc R U . . .
C8 C -0.0547(4) 0.6531(4) 0.1565(4) 0.0239(15) Uani 1 1 d . . . . .
H8 H -0.094842 0.689231 0.125144 0.029 Uiso 1 1 calc R U . . .
C9 C -0.0814(4) 0.5854(5) 0.1956(4) 0.0280(16) Uani 1 1 d . . . . .
H9 H -0.139556 0.574651 0.192537 0.034 Uiso 1 1 calc R U . . .
C10 C -0.0230(4) 0.5345(4) 0.2384(4) 0.0251(15) Uani 1 1 d . . . . .
H10 H -0.041256 0.486704 0.264459 0.030 Uiso 1 1 calc R U . . .
C11 C 0.4402(4) 0.4532(4) 0.1064(4) 0.0265(16) Uani 1 1 d . . . . .
H11 H 0.452555 0.499490 0.074937 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4752(4) 0.3755(4) 0.0950(4) 0.0287(16) Uani 1 1 d . . . . .
H12 H 0.510831 0.368450 0.056972 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4566(5) 0.3081(4) 0.1409(4) 0.0285(16) Uani 1 1 d . . . . .
H13 H 0.479944 0.253847 0.135437 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4042(4) 0.3208(4) 0.1941(4) 0.0214(14) Uani 1 1 d . . . . .
H14 H 0.389869 0.274125 0.224098 0.026 Uiso 1 1 calc R U . . .
C15 C 0.3708(4) 0.4010(4) 0.2056(4) 0.0181(14) Uani 1 1 d . . . . .
C16 C 0.3097(4) 0.3710(4) 0.3224(4) 0.0157(13) Uani 1 1 d . . . . .
C17 C 0.3777(4) 0.3241(4) 0.3668(4) 0.0222(15) Uani 1 1 d . . . . .
H17 H 0.430113 0.322417 0.349480 0.027 Uiso 1 1 calc R U . . .
C18 C 0.3676(4) 0.2813(4) 0.4343(4) 0.0277(16) Uani 1 1 d . . . . .
H18 H 0.412186 0.248169 0.462868 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2922(4) 0.2865(4) 0.4610(4) 0.0299(17) Uani 1 1 d . . . . .
H19 H 0.284238 0.256869 0.507704 0.036 Uiso 1 1 calc R U . . .
C20 C 0.2300(5) 0.3347(4) 0.4190(4) 0.0267(16) Uani 1 1 d . . . . .
H20 H 0.178995 0.339529 0.438553 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2616(4) 0.6245(4) 0.0055(4) 0.0231(15) Uani 1 1 d . . . . .
H21 H 0.310680 0.657924 0.007581 0.028 Uiso 1 1 calc R U . . .
C22 C 0.1986(5) 0.6310(5) -0.0616(4) 0.0305(17) Uani 1 1 d . . . . .
H22 H 0.203802 0.667931 -0.104530 0.037 Uiso 1 1 calc R U . . .
C23 C 0.1283(5) 0.5821(5) -0.0638(4) 0.0322(18) Uani 1 1 d . . . . .
H23 H 0.083085 0.586212 -0.108042 0.039 Uiso 1 1 calc R U . . .
C24 C 0.1233(4) 0.5279(4) -0.0027(4) 0.0264(16) Uani 1 1 d . . . . .
H24 H 0.075079 0.492954 -0.005892 0.032 Uiso 1 1 calc R U . . .
C25 C 0.1877(4) 0.5223(4) 0.0650(4) 0.0186(14) Uani 1 1 d . . . . .
C26 C 0.1357(4) 0.4046(4) 0.1307(4) 0.0192(14) Uani 1 1 d . . . . .
C27 C 0.1140(4) 0.3499(4) 0.0644(4) 0.0261(16) Uani 1 1 d . . . . .
H27 H 0.133158 0.362612 0.016177 0.031 Uiso 1 1 calc R U . . .
C28 C 0.0663(4) 0.2794(4) 0.0675(4) 0.0280(16) Uani 1 1 d . . . . .
H28 H 0.052207 0.243461 0.022122 0.034 Uiso 1 1 calc R U . . .
C29 C 0.0387(5) 0.2610(4) 0.1383(4) 0.0298(17) Uani 1 1 d . . . . .
H29 H 0.003822 0.213463 0.141825 0.036 Uiso 1 1 calc R U . . .
C30 C 0.0631(4) 0.3132(4) 0.2027(4) 0.0213(15) Uani 1 1 d . . . . .
H30 H 0.046298 0.298970 0.251745 0.026 Uiso 1 1 calc R U . . .
C31 C 0.5044(4) 0.5863(4) 0.2877(4) 0.0275(16) Uani 1 1 d . . . . .
H31 H 0.526109 0.588576 0.239506 0.033 Uiso 1 1 calc R U . . .
C32 C 0.5594(4) 0.5802(4) 0.3588(5) 0.0306(17) Uani 1 1 d . . . . .
H32 H 0.618180 0.577223 0.360268 0.037 Uiso 1 1 calc R U . . .
C33 C 0.5275(4) 0.5785(4) 0.4287(4) 0.0290(17) Uani 1 1 d . . . . .
H33 H 0.564627 0.576945 0.479067 0.035 Uiso 1 1 calc R U . . .
C34 C 0.4438(4) 0.5789(4) 0.4258(4) 0.0236(15) Uani 1 1 d . . . . .
H34 H 0.422336 0.577168 0.474164 0.028 Uiso 1 1 calc R U . . .
C35 C 0.3877(4) 0.5820(4) 0.3513(4) 0.0197(14) Uani 1 1 d . . . . .
C36 C 0.2557(4) 0.5854(4) 0.3995(4) 0.0188(14) Uani 1 1 d . . . . .
C37 C 0.2756(4) 0.6484(4) 0.4588(4) 0.0227(15) Uani 1 1 d . . . . .
H37 H 0.326380 0.679345 0.462997 0.027 Uiso 1 1 calc R U . . .
C38 C 0.2222(5) 0.6650(4) 0.5101(4) 0.0290(17) Uani 1 1 d . . . . .
H38 H 0.236205 0.706776 0.550678 0.035 Uiso 1 1 calc R U . . .
C39 C 0.1478(5) 0.6210(4) 0.5029(4) 0.0277(16) Uani 1 1 d . . . . .
H39 H 0.110002 0.631852 0.538185 0.033 Uiso 1 1 calc R U . . .
C40 C 0.1297(4) 0.5613(4) 0.4439(4) 0.0255(15) Uani 1 1 d . . . . .
H40 H 0.077908 0.531771 0.438147 0.031 Uiso 1 1 calc R U . . .
O1 O 0.7352(4) 0.5696(4) 0.2571(3) 0.0461(15) Uani 1 1 d . . . . .
C41 C 0.6681(6) 0.5510(6) 0.1241(6) 0.070(3) Uani 1 1 d . . . . .
H41A H 0.709932 0.548657 0.089341 0.106 Uiso 1 1 calc R U . . .
H41B H 0.613786 0.568142 0.092477 0.106 Uiso 1 1 calc R U . . .
H41C H 0.662709 0.494983 0.147398 0.106 Uiso 1 1 calc R U . . .
C42 C 0.6955(5) 0.6144(6) 0.1905(5) 0.050(2) Uani 1 1 d . . . . .
H42A H 0.734466 0.656175 0.174093 0.059 Uiso 1 1 calc R U . . .
H42B H 0.646203 0.644999 0.202944 0.059 Uiso 1 1 calc R U . . .
C43 C 0.7742(5) 0.6259(5) 0.3201(5) 0.044(2) Uani 1 1 d . . . . .
H43A H 0.731192 0.661661 0.338104 0.053 Uiso 1 1 calc R U . . .
H43B H 0.814855 0.663304 0.300273 0.053 Uiso 1 1 calc R U . . .
C44 C 0.8187(6) 0.5723(6) 0.3887(5) 0.054(2) Uani 1 1 d . . . . .
H44A H 0.777402 0.538597 0.410412 0.081 Uiso 1 1 calc R U . . .
H44B H 0.849129 0.608965 0.430824 0.081 Uiso 1 1 calc R U . . .
H44C H 0.858437 0.534414 0.369345 0.081 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
Pt1 N12 2.026(7) . ?
Pt1 N6 2.026(6) . ?
Pt1 N3 2.096(6) . ?
Pt1 N9 2.111(6) . ?
Pt1 Rh2 2.406(5) . ?
Pt1 Cl2 2.814(5) . ?
Rh1 N7 1.965(10) . ?
Rh1 N1 2.057(13) . ?
Rh1 N4 2.063(13) . ?
Rh1 N10 2.167(10) . ?
Rh1 Rh2 2.426(12) . ?
Rh1 Cl1 2.688(12) . ?
Rh1' N3 1.969(11) . ?
Rh1' N9 1.982(11) . ?
Rh1' N12 2.150(11) . ?
Rh1' N6 2.154(11) . ?
Rh1' Rh2 2.384(12) . ?
Rh1' Cl2 2.844(12) . ?
Pt1' N10 1.990(7) . ?
Pt1' N4 2.035(8) . ?
Pt1' N1 2.065(9) . ?
Pt1' N7 2.131(7) . ?
Pt1' Rh2 2.364(7) . ?
Pt1' Cl1 2.748(7) . ?
Rh2 N8 2.008(5) . ?
Rh2 N5 2.014(5) . ?
Rh2 N2 2.014(5) . ?
Rh2 N11 2.025(5) . ?
N1 C1 1.361(8) . ?
N1 C5 1.370(8) . ?
N2 C6 1.362(8) . ?
N2 C5 1.364(8) . ?
N3 C10 1.351(8) . ?
N3 C6 1.362(8) . ?
N4 C11 1.351(8) . ?
N4 C15 1.369(8) . ?
N5 C16 1.366(8) . ?
N5 C15 1.367(8) . ?
N6 C20 1.348(8) . ?
N6 C16 1.365(8) . ?
N7 C21 1.329(8) . ?
N7 C25 1.385(8) . ?
N8 C25 1.360(8) . ?
N8 C26 1.364(8) . ?
N9 C30 1.351(8) . ?
N9 C26 1.373(8) . ?
N10 C31 1.349(8) . ?
N10 C35 1.368(8) . ?
N11 C35 1.364(8) . ?
N11 C36 1.368(8) . ?
N12 C40 1.347(8) . ?
N12 C36 1.357(8) . ?
C1 C2 1.376(9) . ?
C2 C3 1.372(10) . ?
C3 C4 1.376(9) . ?
C4 C5 1.411(8) . ?
C6 C7 1.413(8) . ?
C7 C8 1.357(9) . ?
C8 C9 1.372(10) . ?
C9 C10 1.348(9) . ?
C11 C12 1.382(9) . ?
C12 C13 1.386(9) . ?
C13 C14 1.365(9) . ?
C14 C15 1.408(8) . ?
C16 C17 1.423(8) . ?
C17 C18 1.368(9) . ?
C18 C19 1.383(10) . ?
C19 C20 1.356(9) . ?
C21 C22 1.385(9) . ?
C22 C23 1.371(10) . ?
C23 C24 1.360(10) . ?
C24 C25 1.404(8) . ?
C26 C27 1.412(9) . ?
C27 C28 1.364(9) . ?
C28 C29 1.389(10) . ?
C29 C30 1.369(9) . ?
C31 C32 1.364(9) . ?
C32 C33 1.381(10) . ?
C33 C34 1.350(9) . ?
C34 C35 1.414(9) . ?
C36 C37 1.409(9) . ?
C37 C38 1.365(10) . ?
C38 C39 1.378(10) . ?
C39 C40 1.368(9) . ?
O1 C42 1.386(9) . ?
O1 C43 1.443(9) . ?
C41 C42 1.513(12) . ?
C43 C44 1.512(11) . ?

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
N12 Pt1 N6 91.9(2) . . ?
N12 Pt1 N3 88.9(3) . . ?
N6 Pt1 N3 170.7(3) . . ?
N12 Pt1 N9 170.3(3) . . ?
N6 Pt1 N9 91.8(3) . . ?
N3 Pt1 N9 86.0(2) . . ?
N12 Pt1 Rh2 86.1(2) . . ?
N6 Pt1 Rh2 86.0(2) . . ?
N3 Pt1 Rh2 84.8(2) . . ?
N9 Pt1 Rh2 85.2(2) . . ?
N12 Pt1 Cl2 95.0(2) . . ?
N6 Pt1 Cl2 94.8(2) . . ?
N3 Pt1 Cl2 94.4(2) . . ?
N9 Pt1 Cl2 93.5(2) . . ?
Rh2 Pt1 Cl2 178.59(15) . . ?
N7 Rh1 N1 92.8(5) . . ?
N7 Rh1 N4 94.1(5) . . ?
N1 Rh1 N4 166.5(6) . . ?
N7 Rh1 N10 168.7(7) . . ?
N1 Rh1 N10 87.2(4) . . ?
N4 Rh1 N10 83.7(4) . . ?
N7 Rh1 Rh2 86.8(5) . . ?
N1 Rh1 Rh2 84.5(4) . . ?
N4 Rh1 Rh2 84.3(4) . . ?
N10 Rh1 Rh2 82.0(3) . . ?
N7 Rh1 Cl1 97.9(4) . . ?
N1 Rh1 Cl1 93.3(5) . . ?
N4 Rh1 Cl1 97.2(5) . . ?
N10 Rh1 Cl1 93.3(4) . . ?
Rh2 Rh1 Cl1 174.9(4) . . ?
N3 Rh1' N9 93.2(4) . . ?
N3 Rh1' N12 88.9(5) . . ?
N9 Rh1' N12 172.4(7) . . ?
N3 Rh1' N6 170.5(7) . . ?
N9 Rh1' N6 91.8(5) . . ?
N12 Rh1' N6 85.2(3) . . ?
N3 Rh1' Rh2 88.3(4) . . ?
N9 Rh1' Rh2 88.7(4) . . ?
N12 Rh1' Rh2 84.0(4) . . ?
N6 Rh1' Rh2 83.8(4) . . ?
N3 Rh1' Cl2 96.4(5) . . ?
N9 Rh1' Cl2 95.6(5) . . ?
N12 Rh1' Cl2 91.5(4) . . ?
N6 Rh1' Cl2 91.1(4) . . ?
Rh2 Rh1' Cl2 173.4(3) . . ?
N10 Pt1' N4 89.0(3) . . ?
N10 Pt1' N1 91.9(3) . . ?
N4 Pt1' N1 172.3(4) . . ?
N10 Pt1' N7 172.1(4) . . ?
N4 Pt1' N7 90.1(3) . . ?
N1 Pt1' N7 87.9(3) . . ?
N10 Pt1' Rh2 87.3(2) . . ?
N4 Pt1' Rh2 86.5(3) . . ?
N1 Pt1' Rh2 85.9(3) . . ?
N7 Pt1' Rh2 84.8(3) . . ?
N10 Pt1' Cl1 95.7(3) . . ?
N4 Pt1' Cl1 96.1(3) . . ?
N1 Pt1' Cl1 91.4(3) . . ?
N7 Pt1' Cl1 92.2(2) . . ?
Rh2 Pt1' Cl1 176.0(2) . . ?
N8 Rh2 N5 90.5(2) . . ?
N8 Rh2 N2 89.4(2) . . ?
N5 Rh2 N2 179.8(2) . . ?
N8 Rh2 N11 179.2(2) . . ?
N5 Rh2 N11 90.3(2) . . ?
N2 Rh2 N11 89.8(2) . . ?
N8 Rh2 Pt1' 91.8(2) . . ?
N5 Rh2 Pt1' 89.4(2) . . ?
N2 Rh2 Pt1' 90.3(2) . . ?
N11 Rh2 Pt1' 88.39(19) . . ?
N8 Rh2 Rh1' 87.2(3) . . ?
N5 Rh2 Rh1' 91.7(3) . . ?
N2 Rh2 Rh1' 88.5(3) . . ?
N11 Rh2 Rh1' 92.6(3) . . ?
Pt1' Rh2 Rh1' 178.4(2) . . ?
N8 Rh2 Pt1 91.06(18) . . ?
N5 Rh2 Pt1 89.78(19) . . ?
N2 Rh2 Pt1 90.46(18) . . ?
N11 Rh2 Pt1 88.81(17) . . ?
N8 Rh2 Rh1 88.0(3) . . ?
N5 Rh2 Rh1 91.2(3) . . ?
N2 Rh2 Rh1 88.6(3) . . ?
N11 Rh2 Rh1 92.1(3) . . ?
Pt1 Rh2 Rh1 178.7(2) . . ?
C1 N1 C5 119.0(5) . . ?
C1 N1 Rh1 119.2(6) . . ?
C5 N1 Rh1 121.7(5) . . ?
C1 N1 Pt1' 118.8(5) . . ?
C5 N1 Pt1' 121.7(4) . . ?
C6 N2 C5 124.9(5) . . ?
C6 N2 Rh2 117.0(4) . . ?
C5 N2 Rh2 118.1(4) . . ?
C10 N3 C6 119.9(6) . . ?
C10 N3 Rh1' 117.7(6) . . ?
C6 N3 Rh1' 121.8(5) . . ?
C10 N3 Pt1 118.5(5) . . ?
C6 N3 Pt1 121.4(4) . . ?
C11 N4 C15 119.0(6) . . ?
C11 N4 Pt1' 119.7(5) . . ?
C15 N4 Pt1' 121.2(4) . . ?
C11 N4 Rh1 116.7(5) . . ?
C15 N4 Rh1 124.3(5) . . ?
C16 N5 C15 124.9(5) . . ?
C16 N5 Rh2 116.4(4) . . ?
C15 N5 Rh2 118.4(4) . . ?
C20 N6 C16 119.4(6) . . ?
C20 N6 Pt1 117.6(5) . . ?
C16 N6 Pt1 122.4(4) . . ?
C20 N6 Rh1' 119.7(5) . . ?
C16 N6 Rh1' 120.6(5) . . ?
C21 N7 C25 119.9(5) . . ?
C21 N7 Rh1 117.4(6) . . ?
C25 N7 Rh1 122.2(5) . . ?
C21 N7 Pt1' 119.5(5) . . ?
C25 N7 Pt1' 120.1(4) . . ?
C25 N8 C26 123.8(5) . . ?
C25 N8 Rh2 116.5(4) . . ?
C26 N8 Rh2 119.3(4) . . ?
C30 N9 C26 119.0(5) . . ?
C30 N9 Rh1' 120.9(6) . . ?
C26 N9 Rh1' 120.1(5) . . ?
C30 N9 Pt1 119.5(5) . . ?
C26 N9 Pt1 121.5(4) . . ?
C31 N10 C35 119.7(5) . . ?
C31 N10 Pt1' 118.3(5) . . ?
C35 N10 Pt1' 121.3(5) . . ?
C31 N10 Rh1 117.3(5) . . ?
C35 N10 Rh1 122.4(5) . . ?
C35 N11 C36 125.7(5) . . ?
C35 N11 Rh2 116.7(4) . . ?
C36 N11 Rh2 117.5(4) . . ?
C40 N12 C36 119.7(6) . . ?
C40 N12 Pt1 117.9(5) . . ?
C36 N12 Pt1 122.3(4) . . ?
C40 N12 Rh1' 117.5(5) . . ?
C36 N12 Rh1' 122.3(5) . . ?
N1 C1 C2 122.7(6) . . ?
C3 C2 C1 118.9(7) . . ?
C2 C3 C4 119.7(6) . . ?
C3 C4 C5 120.4(6) . . ?
N2 C5 N1 116.7(5) . . ?
N2 C5 C4 124.1(6) . . ?
N1 C5 C4 119.1(6) . . ?
N3 C6 N2 118.0(5) . . ?
N3 C6 C7 118.2(6) . . ?
N2 C6 C7 123.6(6) . . ?
C8 C7 C6 120.0(6) . . ?
C7 C8 C9 120.7(6) . . ?
C10 C9 C8 118.3(7) . . ?
C9 C10 N3 123.0(7) . . ?
N4 C11 C12 123.8(7) . . ?
C11 C12 C13 117.7(7) . . ?
C14 C13 C12 119.2(7) . . ?
C13 C14 C15 121.8(6) . . ?
N5 C15 N4 116.8(6) . . ?
N5 C15 C14 124.6(6) . . ?
N4 C15 C14 118.4(6) . . ?
N6 C16 N5 117.8(5) . . ?
N6 C16 C17 118.7(6) . . ?
N5 C16 C17 123.3(6) . . ?
C18 C17 C16 119.9(6) . . ?
C17 C18 C19 119.9(6) . . ?
C20 C19 C18 118.5(7) . . ?
N6 C20 C19 123.5(7) . . ?
N7 C21 C22 123.4(6) . . ?
C23 C22 C21 117.5(7) . . ?
C24 C23 C22 120.2(7) . . ?
C23 C24 C25 121.4(7) . . ?
N8 C25 N7 117.4(5) . . ?
N8 C25 C24 124.9(6) . . ?
N7 C25 C24 117.5(6) . . ?
N8 C26 N9 117.6(5) . . ?
N8 C26 C27 124.2(6) . . ?
N9 C26 C27 118.2(6) . . ?
C28 C27 C26 121.9(7) . . ?
C27 C28 C29 118.7(7) . . ?
C30 C29 C28 118.3(7) . . ?
N9 C30 C29 123.8(7) . . ?
N10 C31 C32 122.7(7) . . ?
C31 C32 C33 118.3(7) . . ?
C34 C33 C32 120.3(6) . . ?
C33 C34 C35 120.5(6) . . ?
N11 C35 N10 117.3(5) . . ?
N11 C35 C34 124.1(6) . . ?
N10 C35 C34 118.3(6) . . ?
N12 C36 N11 117.6(5) . . ?
N12 C36 C37 119.0(6) . . ?
N11 C36 C37 123.1(6) . . ?
C38 C37 C36 120.3(6) . . ?
C37 C38 C39 119.6(6) . . ?
C40 C39 C38 118.6(7) . . ?
N12 C40 C39 122.7(7) . . ?
C42 O1 C43 111.2(7) . . ?
O1 C42 C41 107.3(8) . . ?
O1 C43 C44 107.8(7) . . ?

_refine_diff_density_max         1.330
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.166

####################################################################### 
# 
# 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_ic17037_disorder
_database_code_depnum_ccdc_archive 'CCDC 2033118'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Cd Cl2 N12 O Rh2'
_chemical_formula_weight         1144.01

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'
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'
Cd Cd -0.8075 1.2024 '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'

_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                   16.1176(7)
_cell_length_b                   15.8659(6)
_cell_length_c                   17.1805(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.6243(9)
_cell_angle_gamma                90
_cell_volume                     4343.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9531
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.30

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             2280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    1.410
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7018
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33084
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.278
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9963
_reflns_number_gt                9050
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0010P)²+21.8509P] 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         9963
_refine_ls_number_parameters     730
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.315
_refine_ls_restrained_S_all      1.300
_refine_ls_shift/su_max          0.004
_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
Cd1 Cd 0.37240(10) 0.44805(10) 0.18388(10) 0.0270(3) Uani 0.674(4) 1 d . . P A
1
Rh1 Rh 0.15191(10) 0.57846(10) 0.32595(10) 0.0223(2) Uani 0.674(4) 1 d . . P A
1
Cl1 Cl 0.0433(4) 0.6477(3) 0.3955(3) 0.0379(7) Uani 0.674(4) 1 d . . P A 1
Cl2 Cl 0.4772(6) 0.3851(7) 0.1141(7) 0.0411(10) Uani 0.674(4) 1 d . . P A 1
Cd1' Cd 0.1416(2) 0.59355(19) 0.34242(18) 0.0223(2) Uani 0.326(4) 1 d . . P A 2
Rh1' Rh 0.3547(2) 0.4581(3) 0.1944(2) 0.0270(3) Uani 0.326(4) 1 d . . P A 2
Cl1' Cl 0.0485(9) 0.6684(7) 0.4100(8) 0.0379(7) Uani 0.326(4) 1 d . . P A 2
Cl2' Cl 0.4635(14) 0.3940(16) 0.1198(17) 0.0411(10) Uani 0.326(4) 1 d . . P A 2
Rh2 Rh 0.25394(2) 0.51802(2) 0.25920(2) 0.01835(9) Uani 1 1 d . . . . .
N1 N 0.1075(8) 0.4531(8) 0.3388(7) 0.0181(15) Uani 0.674(4) 1 d . U P A 1
N2 N 0.1796(11) 0.4137(12) 0.2384(10) 0.0202(16) Uani 0.674(4) 1 d . U P A 1
N3 N 0.2589(7) 0.3752(8) 0.1426(8) 0.0223(16) Uani 0.674(4) 1 d . U P A 1
N4 N 0.2000(6) 0.6934(6) 0.2975(7) 0.0210(16) Uani 0.674(4) 1 d . U P A 1
N5 N 0.3210(10) 0.6256(12) 0.2772(11) 0.0211(16) Uani 0.674(4) 1 d . U P A 1
N6 N 0.4400(8) 0.5470(7) 0.2543(7) 0.0229(16) Uani 0.674(4) 1 d . U P A 1
N7 N 0.0755(10) 0.5766(11) 0.2217(7) 0.0227(15) Uani 0.674(4) 1 d . U P A 1
N8 N 0.1901(8) 0.5662(10) 0.1571(10) 0.0185(15) Uani 0.674(4) 1 d . U P A 1
N9 N 0.3103(6) 0.5519(8) 0.0974(6) 0.0228(16) Uani 0.674(4) 1 d . U P A 1
N10 N 0.2404(5) 0.5713(6) 0.4257(5) 0.0225(15) Uani 0.674(4) 1 d . U P A 1
N11 N 0.3100(11) 0.4697(16) 0.3625(14) 0.0209(15) Uani 0.674(4) 1 d . U P A 1
N12 N 0.3899(8) 0.3746(8) 0.3026(6) 0.0222(15) Uani 0.674(4) 1 d . U P A 1
C1 C 0.0582(8) 0.4339(8) 0.3947(8) 0.0266(19) Uani 0.674(4) 1 d . U P A 1
H1 H 0.049345 0.476566 0.431353 0.032 Uiso 0.674(4) 1 calc R U P A 1
C2 C 0.0207(7) 0.3570(7) 0.4014(7) 0.0277(19) Uani 0.674(4) 1 d . U P A 1
H2 H -0.017040 0.347917 0.438069 0.033 Uiso 0.674(4) 1 calc R U P A 1
C3 C 0.0403(10) 0.2940(10) 0.3524(8) 0.031(2) Uani 0.674(4) 1 d . U P A 1
H3 H 0.018876 0.238624 0.356468 0.037 Uiso 0.674(4) 1 calc R U P A 1
C4 C 0.0899(7) 0.3117(9) 0.2992(8) 0.0245(18) Uani 0.674(4) 1 d . U P A 1
H4 H 0.099717 0.268074 0.263843 0.029 Uiso 0.674(4) 1 calc R U P A 1
C5 C 0.1280(11) 0.3882(8) 0.2915(10) 0.0179(16) Uani 0.674(4) 1 d . U P A 1
C6 C 0.1877(6) 0.3704(9) 0.1742(8) 0.0190(17) Uani 0.674(4) 1 d . U P A 1
C7 C 0.1178(7) 0.3242(8) 0.1310(8) 0.0271(19) Uani 0.674(4) 1 d . U P A 1
H7 H 0.066120 0.321378 0.151115 0.033 Uiso 0.674(4) 1 calc R U P A 1
C8 C 0.1256(6) 0.2846(7) 0.0612(7) 0.0277(18) Uani 0.674(4) 1 d . U P A 1
H8 H 0.079917 0.253451 0.033967 0.033 Uiso 0.674(4) 1 calc R U P A 1
C9 C 0.2002(6) 0.2901(8) 0.0311(7) 0.0312(19) Uani 0.674(4) 1 d . U P A 1
H9 H 0.207669 0.262769 -0.016582 0.037 Uiso 0.674(4) 1 calc R U P A 1
C10 C 0.2633(6) 0.3374(7) 0.0735(7) 0.0261(18) Uani 0.674(4) 1 d . U P A 1
H10 H 0.313942 0.343696 0.051951 0.031 Uiso 0.674(4) 1 calc R U P A 1
C11 C 0.1511(5) 0.7642(6) 0.2895(6) 0.0263(18) Uani 0.674(4) 1 d . U P A 1
H11 H 0.094159 0.759282 0.297235 0.032 Uiso 0.674(4) 1 calc R U P A 1
C12 C 0.1796(6) 0.8415(7) 0.2710(6) 0.033(2) Uani 0.674(4) 1 d . U P A 1
H12 H 0.143213 0.888870 0.265949 0.040 Uiso 0.674(4) 1 calc R U P A 1
C13 C 0.2630(6) 0.8499(7) 0.2597(6) 0.0305(19) Uani 0.674(4) 1 d . U P A 1
H13 H 0.285393 0.903247 0.248883 0.037 Uiso 0.674(4) 1 calc R U P A 1
C14 C 0.3123(7) 0.7778(9) 0.2647(8) 0.0290(19) Uani 0.674(4) 1 d . U P A 1
H14 H 0.368810 0.781837 0.255498 0.035 Uiso 0.674(4) 1 calc R U P A 1
C15 C 0.2799(7) 0.6981(9) 0.2832(8) 0.0213(18) Uani 0.674(4) 1 d . U P A 1
C16 C 0.4072(8) 0.6137(7) 0.2884(6) 0.0189(17) Uani 0.674(4) 1 d . U P A 1
C17 C 0.4659(8) 0.6679(9) 0.3393(8) 0.028(2) Uani 0.674(4) 1 d . U P A 1
H17 H 0.445015 0.714715 0.364926 0.034 Uiso 0.674(4) 1 calc R U P A 1
C18 C 0.5499(7) 0.6522(7) 0.3504(6) 0.0298(19) Uani 0.674(4) 1 d . U P A 1
H18 H 0.587434 0.688337 0.382714 0.036 Uiso 0.674(4) 1 calc R U P A 1
C19 C 0.5802(7) 0.5832(6) 0.3144(6) 0.0318(19) Uani 0.674(4) 1 d . U P A 1
H19 H 0.638567 0.571042 0.321342 0.038 Uiso 0.674(4) 1 calc R U P A 1
C20 C 0.5229(7) 0.5325(7) 0.2680(6) 0.0298(19) Uani 0.674(4) 1 d . U P A 1
H20 H 0.543653 0.484326 0.244242 0.036 Uiso 0.674(4) 1 calc R U P A 1
C21 C -0.0077(9) 0.5677(10) 0.2202(6) 0.0292(19) Uani 0.674(4) 1 d . U P A 1
H21 H -0.028440 0.566515 0.269105 0.035 Uiso 0.674(4) 1 calc R U P A 1
C22 C -0.0643(7) 0.5604(7) 0.1530(5) 0.0309(19) Uani 0.674(4) 1 d . U P A 1
H22 H -0.122269 0.552523 0.155384 0.037 Uiso 0.674(4) 1 calc R U P A 1
C23 C -0.0353(7) 0.5648(8) 0.0813(6) 0.031(2) Uani 0.674(4) 1 d . U P A 1
H23 H -0.073616 0.563722 0.033563 0.037 Uiso 0.674(4) 1 calc R U P A 1
C24 C 0.0490(8) 0.5706(10) 0.0797(9) 0.028(2) Uani 0.674(4) 1 d . U P A 1
H24 H 0.068845 0.572547 0.030389 0.033 Uiso 0.674(4) 1 calc R U P A 1
C25 C 0.1049(9) 0.5737(11) 0.1469(10) 0.0196(17) Uani 0.674(4) 1 d . U P A 1
C26 C 0.2337(5) 0.5904(8) 0.0980(7) 0.0191(16) Uani 0.674(4) 1 d . U P A 1
C27 C 0.2090(6) 0.6500(9) 0.0393(8) 0.0285(19) Uani 0.674(4) 1 d . U P A 1
H27 H 0.156735 0.677967 0.038227 0.034 Uiso 0.674(4) 1 calc R U P A 1
C28 C 0.2577(5) 0.6692(7) -0.0165(6) 0.0305(19) Uani 0.674(4) 1 d . U P A 1
H28 H 0.238834 0.709626 -0.056054 0.037 Uiso 0.674(4) 1 calc R U P A 1
C29 C 0.3350(6) 0.6299(7) -0.0160(6) 0.035(2) Uani 0.674(4) 1 d . U P A 1
H29 H 0.369571 0.642246 -0.054645 0.042 Uiso 0.674(4) 1 calc R U P A 1
C30 C 0.3589(6) 0.5728(8) 0.0427(6) 0.030(2) Uani 0.674(4) 1 d . U P A 1
H30 H 0.412226 0.546592 0.045174 0.037 Uiso 0.674(4) 1 calc R U P A 1
C31 C 0.2376(6) 0.6245(6) 0.4864(6) 0.0298(19) Uani 0.674(4) 1 d . U P A 1
H31 H 0.189211 0.658866 0.485751 0.036 Uiso 0.674(4) 1 calc R U P A 1
C32 C 0.3009(6) 0.6318(6) 0.5491(6) 0.0347(19) Uani 0.674(4) 1 d . U P A 1
H32 H 0.296502 0.671216 0.589980 0.042 Uiso 0.674(4) 1 calc R U P A 1
C33 C 0.3714(6) 0.5811(7) 0.5522(6) 0.0329(19) Uani 0.674(4) 1 d . U P A 1
H33 H 0.416392 0.585456 0.594623 0.039 Uiso 0.674(4) 1 calc R U P A 1
C34 C 0.3745(6) 0.5244(8) 0.4923(7) 0.0300(19) Uani 0.674(4) 1 d . U P A 1
H34 H 0.421607 0.488044 0.494265 0.036 Uiso 0.674(4) 1 calc R U P A 1
C35 C 0.3076(6) 0.5190(9) 0.4263(8) 0.0215(17) Uani 0.674(4) 1 d . U P A 1
C36 C 0.3577(12) 0.3981(14) 0.3681(10) 0.0234(19) Uani 0.674(4) 1 d . U P A 1
C37 C 0.3706(6) 0.3445(9) 0.4335(8) 0.0285(19) Uani 0.674(4) 1 d . U P A 1
H37 H 0.344753 0.357432 0.478250 0.034 Uiso 0.674(4) 1 calc R U P A 1
C38 C 0.4187(6) 0.2747(7) 0.4346(6) 0.0296(19) Uani 0.674(4) 1 d . U P A 1
H38 H 0.428088 0.240470 0.480448 0.036 Uiso 0.674(4) 1 calc R U P A 1
C39 C 0.4550(7) 0.2527(7) 0.3681(5) 0.0330(19) Uani 0.674(4) 1 d . U P A 1
H39 H 0.490596 0.204969 0.367877 0.040 Uiso 0.674(4) 1 calc R U P A 1
C40 C 0.4364(7) 0.3033(7) 0.3039(5) 0.0288(19) Uani 0.674(4) 1 d . U P A 1
H40 H 0.457369 0.287711 0.257102 0.035 Uiso 0.674(4) 1 calc R U P A 1
N1' N 0.1168(17) 0.4613(17) 0.3485(16) 0.0181(15) Uani 0.326(4) 1 d . . P A 2
N2' N 0.187(2) 0.410(3) 0.247(2) 0.0202(16) Uani 0.326(4) 1 d . . P A 2
N3' N 0.2465(16) 0.3656(17) 0.1377(18) 0.0223(16) Uani 0.326(4) 1 d . . P A 2
N4' N 0.2126(14) 0.7066(14) 0.2956(16) 0.0210(16) Uani 0.326(4) 1 d . . P A 2
N5' N 0.331(2) 0.622(3) 0.282(2) 0.0211(16) Uani 0.326(4) 1 d . . P A 2
N6' N 0.4480(17) 0.5577(16) 0.2651(15) 0.0229(16) Uani 0.326(4) 1 d . . P A 2
N7' N 0.074(2) 0.577(2) 0.2085(16) 0.0227(15) Uani 0.326(4) 1 d . . P A 2
N8' N 0.2014(18) 0.572(2) 0.158(2) 0.0185(15) Uani 0.326(4) 1 d . . P A 2
N9' N 0.3254(14) 0.5474(16) 0.1088(14) 0.0228(16) Uani 0.326(4) 1 d . . P A 2
N10' N 0.2586(12) 0.5690(14) 0.4395(12) 0.0225(15) Uani 0.326(4) 1 d . . P A 2
N11' N 0.319(2) 0.471(3) 0.364(3) 0.0209(15) Uani 0.326(4) 1 d . . P A 2
N12' N 0.3831(17) 0.3785(18) 0.2877(13) 0.0222(15) Uani 0.326(4) 1 d . . P A 2
C1' C 0.0684(18) 0.4458(19) 0.4030(18) 0.0266(19) Uani 0.326(4) 1 d . . P A 2
H1' H 0.057814 0.490536 0.436923 0.032 Uiso 0.326(4) 1 calc R U P A 2
C2' C 0.0337(16) 0.3706(16) 0.4130(15) 0.0277(19) Uani 0.326(4) 1 d . . P A 2
H2' H -0.001274 0.363247 0.452319 0.033 Uiso 0.326(4) 1 calc R U P A 2
C3' C 0.050(2) 0.301(2) 0.3641(18) 0.031(2) Uani 0.326(4) 1 d . . P A 2
H3' H 0.022633 0.248996 0.369486 0.037 Uiso 0.326(4) 1 calc R U P A 2
C4' C 0.1062(16) 0.310(2) 0.3059(18) 0.0245(18) Uani 0.326(4) 1 d . . P A 2
H4' H 0.126039 0.264502 0.277780 0.029 Uiso 0.326(4) 1 calc R U P A 2
C5' C 0.129(2) 0.4009(19) 0.297(2) 0.0179(16) Uani 0.326(4) 1 d . . P A 2
C6' C 0.1720(15) 0.3673(19) 0.1669(17) 0.0190(17) Uani 0.326(4) 1 d . . P A 2
C7' C 0.1015(16) 0.3341(18) 0.1281(18) 0.0271(19) Uani 0.326(4) 1 d . . P A 2
H7' H 0.050253 0.339073 0.148760 0.033 Uiso 0.326(4) 1 calc R U P A 2
C8' C 0.1034(13) 0.2945(15) 0.0609(14) 0.0277(18) Uani 0.326(4) 1 d . . P A 2
H8' H 0.053740 0.269798 0.033668 0.033 Uiso 0.326(4) 1 calc R U P A 2
C9' C 0.1770(14) 0.2890(17) 0.0304(16) 0.0312(19) Uani 0.326(4) 1 d . . P A 2
H9' H 0.178518 0.258815 -0.017096 0.037 Uiso 0.326(4) 1 calc R U P A 2
C10' C 0.2451(14) 0.3250(15) 0.0661(15) 0.0261(18) Uani 0.326(4) 1 d . . P A 2
H10' H 0.294783 0.323172 0.042591 0.031 Uiso 0.326(4) 1 calc R U P A 2
C11' C 0.1721(13) 0.7818(13) 0.2890(13) 0.0263(18) Uani 0.326(4) 1 d . . P A 2
H11' H 0.115831 0.783475 0.299433 0.032 Uiso 0.326(4) 1 calc R U P A 2
C12' C 0.2067(14) 0.8537(14) 0.2688(13) 0.033(2) Uani 0.326(4) 1 d . . P A 2
H12' H 0.176046 0.905085 0.264739 0.040 Uiso 0.326(4) 1 calc R U P A 2
C13' C 0.2883(13) 0.8505(15) 0.2540(14) 0.0305(19) Uani 0.326(4) 1 d . . P A 2
H13' H 0.315457 0.900393 0.240433 0.037 Uiso 0.326(4) 1 calc R U P A 2
C14' C 0.3293(16) 0.777(2) 0.2587(18) 0.0290(19) Uani 0.326(4) 1 d . . P A 2
H14' H 0.385977 0.775573 0.249489 0.035 Uiso 0.326(4) 1 calc R U P A 2
C15' C 0.2926(17) 0.705(2) 0.2761(17) 0.0213(18) Uani 0.326(4) 1 d . . P A 2
C16' C 0.4137(17) 0.6246(16) 0.3011(15) 0.0189(17) Uani 0.326(4) 1 d . . P A 2
C17' C 0.4561(19) 0.6774(19) 0.3496(17) 0.028(2) Uani 0.326(4) 1 d . . P A 2
H17' H 0.428695 0.721749 0.372810 0.034 Uiso 0.326(4) 1 calc R U P A 2
C18' C 0.5400(14) 0.6674(15) 0.3663(13) 0.0298(19) Uani 0.326(4) 1 d . . P A 2
H18' H 0.572325 0.703941 0.402702 0.036 Uiso 0.326(4) 1 calc R U P A 2
C19' C 0.5771(14) 0.6063(14) 0.3315(13) 0.0318(19) Uani 0.326(4) 1 d . . P A 2
H19' H 0.636598 0.602604 0.340384 0.038 Uiso 0.326(4) 1 calc R U P A 2
C20' C 0.5327(15) 0.5492(15) 0.2838(14) 0.0298(19) Uani 0.326(4) 1 d . . P A 2
H20' H 0.560480 0.503262 0.263348 0.036 Uiso 0.326(4) 1 calc R U P A 2
C21' C -0.0117(19) 0.569(2) 0.2028(15) 0.0292(19) Uani 0.326(4) 1 d . . P A 2
H21' H -0.036504 0.563348 0.249271 0.035 Uiso 0.326(4) 1 calc R U P A 2
C22' C -0.0618(15) 0.5701(15) 0.1308(13) 0.0309(19) Uani 0.326(4) 1 d . . P A 2
H22' H -0.121227 0.568822 0.126677 0.037 Uiso 0.326(4) 1 calc R U P A 2
C23' C -0.0233(15) 0.5726(17) 0.0657(15) 0.031(2) Uani 0.326(4) 1 d . . P A 2
H23' H -0.056003 0.570933 0.014882 0.037 Uiso 0.326(4) 1 calc R U P A 2
C24' C 0.0611(19) 0.577(2) 0.0726(19) 0.028(2) Uani 0.326(4) 1 d . . P A 2
H24' H 0.086622 0.580542 0.026328 0.033 Uiso 0.326(4) 1 calc R U P A 2
C25' C 0.1166(19) 0.578(2) 0.153(2) 0.0196(17) Uani 0.326(4) 1 d . . P A 2
C26' C 0.2521(14) 0.5867(17) 0.1015(16) 0.0191(16) Uani 0.326(4) 1 d . . P A 2
C27' C 0.2280(15) 0.650(2) 0.0420(18) 0.0285(19) Uani 0.326(4) 1 d . . P A 2
H27' H 0.176725 0.680529 0.038699 0.034 Uiso 0.326(4) 1 calc R U P A 2
C28' C 0.2852(13) 0.6642(15) -0.0106(13) 0.0305(19) Uani 0.326(4) 1 d . . P A 2
H28' H 0.271881 0.702522 -0.053105 0.037 Uiso 0.326(4) 1 calc R U P A 2
C29' C 0.3584(14) 0.6235(15) -0.0007(14) 0.035(2) Uani 0.326(4) 1 d . . P A 2
H29' H 0.397824 0.633359 -0.035623 0.042 Uiso 0.326(4) 1 calc R U P A 2
C30' C 0.3762(15) 0.5684(17) 0.0593(14) 0.030(2) Uani 0.326(4) 1 d . . P A 2
H30' H 0.429978 0.542606 0.066081 0.037 Uiso 0.326(4) 1 calc R U P A 2
C31' C 0.2635(13) 0.6212(14) 0.5013(13) 0.0298(19) Uani 0.326(4) 1 d . . P A 2
H31' H 0.217572 0.657220 0.506656 0.036 Uiso 0.326(4) 1 calc R U P A 2
C32' C 0.3345(13) 0.6233(14) 0.5574(13) 0.0347(19) Uani 0.326(4) 1 d . . P A 2
H32' H 0.336733 0.658234 0.602547 0.042 Uiso 0.326(4) 1 calc R U P A 2
C33' C 0.4008(13) 0.5747(14) 0.5469(13) 0.0329(19) Uani 0.326(4) 1 d . . P A 2
H33' H 0.451054 0.577464 0.583624 0.039 Uiso 0.326(4) 1 calc R U P A 2
C34' C 0.3963(14) 0.5229(17) 0.4852(14) 0.0300(19) Uani 0.326(4) 1 d . . P A 2
H34' H 0.443072 0.488929 0.478086 0.036 Uiso 0.326(4) 1 calc R U P A 2
C35' C 0.3252(14) 0.5190(19) 0.4329(16) 0.0215(17) Uani 0.326(4) 1 d . . P A 2
C36' C 0.364(3) 0.397(3) 0.360(2) 0.0234(19) Uani 0.326(4) 1 d . . P A 2
C37' C 0.3883(15) 0.3458(19) 0.4270(16) 0.0285(19) Uani 0.326(4) 1 d . . P A 2
H37' H 0.371869 0.359404 0.476294 0.034 Uiso 0.326(4) 1 calc R U P A 2
C38' C 0.4378(13) 0.2732(15) 0.4181(13) 0.0296(19) Uani 0.326(4) 1 d . . P A 2
H38' H 0.457223 0.237248 0.461184 0.036 Uiso 0.326(4) 1 calc R U P A 2
C39' C 0.4560(15) 0.2578(16) 0.3437(13) 0.0330(19) Uani 0.326(4) 1 d . . P A 2
H39' H 0.489267 0.210046 0.335669 0.040 Uiso 0.326(4) 1 calc R U P A 2
C40' C 0.4286(15) 0.3077(16) 0.2817(13) 0.0288(19) Uani 0.326(4) 1 d . . P A 2
H40' H 0.441821 0.292457 0.231541 0.035 Uiso 0.326(4) 1 calc R U P A 2
O1 O 0.2361(3) 0.0663(2) 0.2472(2) 0.0370(9) Uani 1 1 d . . . . .
C41 C 0.1703(5) 0.0527(5) 0.1147(4) 0.0556(19) Uani 1 1 d . . . . .
H41A H 0.220501 0.027245 0.098689 0.083 Uiso 1 1 calc R U . . .
H41B H 0.139114 0.083339 0.070070 0.083 Uiso 1 1 calc R U . . .
H41C H 0.134633 0.008432 0.131682 0.083 Uiso 1 1 calc R U . . .
C42 C 0.1958(4) 0.1126(4) 0.1813(4) 0.0401(14) Uani 1 1 d . . . . .
H42A H 0.234563 0.155630 0.165606 0.048 Uiso 1 1 calc R U . . .
H42B H 0.145690 0.141785 0.195196 0.048 Uiso 1 1 calc R U . . .
C43 C 0.2720(4) 0.1196(4) 0.3096(4) 0.0427(15) Uani 1 1 d . . . . .
H43A H 0.227816 0.154376 0.327995 0.051 Uiso 1 1 calc R U . . .
H43B H 0.313556 0.157777 0.291113 0.051 Uiso 1 1 calc R U . . .
C44 C 0.3138(5) 0.0662(5) 0.3753(4) 0.0516(17) Uani 1 1 d . . . . .
H44A H 0.272315 0.028708 0.393365 0.077 Uiso 1 1 calc R U . . .
H44B H 0.338677 0.102361 0.418872 0.077 Uiso 1 1 calc R U . . .
H44C H 0.357918 0.032476 0.356826 0.077 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
Cd1 N6 2.173(10) . ?
Cd1 N3 2.190(11) . ?
Cd1 N12 2.330(10) . ?
Cd1 N9 2.341(10) . ?
Cd1 Cl2 2.429(5) . ?
Cd1 Rh2 2.7005(17) . ?
Rh1 N7 2.016(13) . ?
Rh1 N10 2.062(8) . ?
Rh1 N4 2.068(9) . ?
Rh1 N1 2.137(13) . ?
Rh1 Rh2 2.3463(19) . ?
Rh1 Cl1 2.516(5) . ?
Cd1' N1' 2.14(3) . ?
Cd1' N4' 2.34(2) . ?
Cd1' Cl1' 2.353(12) . ?
Cd1' N10' 2.354(19) . ?
Cd1' N7' 2.41(3) . ?
Cd1' Rh2 2.745(3) . ?
Rh1' N12' 2.04(3) . ?
Rh1' N9' 2.04(2) . ?
Rh1' Rh2 2.308(3) . ?
Rh1' N3' 2.37(3) . ?
Rh1' N6' 2.38(3) . ?
Rh1' Cl2' 2.534(16) . ?
Rh2 N8' 2.01(4) . ?
Rh2 N11 2.02(2) . ?
Rh2 N5 2.020(19) . ?
Rh2 N2' 2.02(4) . ?
Rh2 N2 2.043(19) . ?
Rh2 N8 2.045(16) . ?
Rh2 N5' 2.06(4) . ?
Rh2 N11' 2.09(5) . ?
N1 C1 1.37(2) . ?
N1 C5 1.383(19) . ?
N2 C6 1.32(2) . ?
N2 C5 1.38(3) . ?
N3 C10 1.343(18) . ?
N3 C6 1.343(17) . ?
N4 C15 1.349(15) . ?
N4 C11 1.368(14) . ?
N5 C15 1.34(2) . ?
N5 C16 1.39(2) . ?
N6 C20 1.343(17) . ?
N6 C16 1.354(17) . ?
N7 C21 1.34(2) . ?
N7 C25 1.43(2) . ?
N8 C25 1.364(18) . ?
N8 C26 1.37(2) . ?
N9 C30 1.352(16) . ?
N9 C26 1.378(13) . ?
N10 C31 1.347(14) . ?
N10 C35 1.363(14) . ?
N11 C35 1.35(3) . ?
N11 C36 1.37(3) . ?
N12 C40 1.355(17) . ?
N12 C36 1.36(2) . ?
C1 C2 1.373(17) . ?
C2 C3 1.375(19) . ?
C3 C4 1.33(2) . ?
C4 C5 1.38(2) . ?
C6 C7 1.450(16) . ?
C7 C8 1.376(18) . ?
C8 C9 1.381(13) . ?
C9 C10 1.381(14) . ?
C11 C12 1.364(13) . ?
C12 C13 1.392(12) . ?
C13 C14 1.387(17) . ?
C14 C15 1.422(19) . ?
C16 C17 1.467(17) . ?
C17 C18 1.362(17) . ?
C18 C19 1.381(13) . ?
C19 C20 1.385(13) . ?
C21 C22 1.365(16) . ?
C22 C23 1.383(13) . ?
C23 C24 1.365(17) . ?
C24 C25 1.35(2) . ?
C26 C27 1.397(19) . ?
C27 C28 1.361(16) . ?
C28 C29 1.391(13) . ?
C29 C30 1.367(15) . ?
C31 C32 1.374(12) . ?
C32 C33 1.387(13) . ?
C33 C34 1.373(15) . ?
C34 C35 1.446(15) . ?
C36 C37 1.40(2) . ?
C37 C38 1.350(16) . ?
C38 C39 1.404(13) . ?
C39 C40 1.361(13) . ?
N1' C1' 1.33(4) . ?
N1' C5' 1.34(4) . ?
N2' C5' 1.37(5) . ?
N2' C6' 1.52(5) . ?
N3' C6' 1.37(4) . ?
N3' C10' 1.39(4) . ?
N4' C11' 1.36(3) . ?
N4' C15' 1.38(3) . ?
N5' C16' 1.33(4) . ?
N5' C15' 1.45(5) . ?
N6' C20' 1.36(4) . ?
N6' C16' 1.38(4) . ?
N7' C25' 1.26(5) . ?
N7' C21' 1.37(5) . ?
N8' C25' 1.36(4) . ?
N8' C26' 1.38(4) . ?
N9' C30' 1.31(3) . ?
N9' C26' 1.32(3) . ?
N10' C31' 1.34(3) . ?
N10' C35' 1.35(3) . ?
N11' C36' 1.38(7) . ?
N11' C35' 1.40(6) . ?
N12' C36' 1.35(5) . ?
N12' C40' 1.35(4) . ?
C1' C2' 1.34(4) . ?
C2' C3' 1.43(4) . ?
C3' C4' 1.46(4) . ?
C4' C5' 1.50(4) . ?
C6' C7' 1.34(4) . ?
C7' C8' 1.32(4) . ?
C8' C9' 1.37(3) . ?
C9' C10' 1.31(3) . ?
C11' C12' 1.34(3) . ?
C12' C13' 1.38(3) . ?
C13' C14' 1.34(4) . ?
C14' C15' 1.34(4) . ?
C16' C17' 1.30(4) . ?
C17' C18' 1.35(4) . ?
C18' C19' 1.33(3) . ?
C19' C20' 1.35(3) . ?
C21' C22' 1.37(3) . ?
C22' C23' 1.36(3) . ?
C23' C24' 1.35(4) . ?
C24' C25' 1.53(5) . ?
C26' C27' 1.45(4) . ?
C27' C28' 1.40(4) . ?
C28' C29' 1.33(3) . ?
C29' C30' 1.35(3) . ?
C31' C32' 1.38(3) . ?
C32' C33' 1.35(3) . ?
C33' C34' 1.33(3) . ?
C34' C35' 1.35(3) . ?
C36' C37' 1.42(5) . ?
C37' C38' 1.42(4) . ?
C38' C39' 1.38(3) . ?
C39' C40' 1.35(3) . ?
O1 C43 1.420(7) . ?
O1 C42 1.423(7) . ?
C41 C42 1.497(9) . ?
C43 C44 1.488(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
N6 Cd1 N3 152.4(5) . . ?
N6 Cd1 N12 83.6(5) . . ?
N3 Cd1 N12 90.3(5) . . ?
N6 Cd1 N9 88.6(4) . . ?
N3 Cd1 N9 84.8(4) . . ?
N12 Cd1 N9 153.1(4) . . ?
N6 Cd1 Cl2 104.2(5) . . ?
N3 Cd1 Cl2 103.4(5) . . ?
N12 Cd1 Cl2 103.0(4) . . ?
N9 Cd1 Cl2 103.8(4) . . ?
N6 Cd1 Rh2 76.5(3) . . ?
N3 Cd1 Rh2 75.9(4) . . ?
N12 Cd1 Rh2 77.7(3) . . ?
N9 Cd1 Rh2 75.5(3) . . ?
Cl2 Cd1 Rh2 179.0(3) . . ?
N7 Rh1 N10 172.7(5) . . ?
N7 Rh1 N4 90.2(6) . . ?
N10 Rh1 N4 90.4(4) . . ?
N7 Rh1 N1 84.8(6) . . ?
N10 Rh1 N1 93.6(4) . . ?
N4 Rh1 N1 171.3(5) . . ?
N7 Rh1 Rh2 86.5(5) . . ?
N10 Rh1 Rh2 86.3(3) . . ?
N4 Rh1 Rh2 86.0(3) . . ?
N1 Rh1 Rh2 86.6(4) . . ?
N7 Rh1 Cl1 93.0(5) . . ?
N10 Rh1 Cl1 94.2(3) . . ?
N4 Rh1 Cl1 92.2(3) . . ?
N1 Rh1 Cl1 95.1(4) . . ?
Rh2 Rh1 Cl1 178.15(15) . . ?
N1' Cd1' N4' 151.0(10) . . ?
N1' Cd1' Cl1' 109.4(8) . . ?
N4' Cd1' Cl1' 99.5(7) . . ?
N1' Cd1' N10' 86.5(9) . . ?
N4' Cd1' N10' 89.4(8) . . ?
Cl1' Cd1' N10' 103.7(6) . . ?
N1' Cd1' N7' 83.2(11) . . ?
N4' Cd1' N7' 85.9(11) . . ?
Cl1' Cd1' N7' 107.0(9) . . ?
N10' Cd1' N7' 149.3(10) . . ?
N1' Cd1' Rh2 75.0(7) . . ?
N4' Cd1' Rh2 76.1(6) . . ?
Cl1' Cd1' Rh2 175.6(4) . . ?
N10' Cd1' Rh2 77.1(5) . . ?
N7' Cd1' Rh2 72.4(8) . . ?
N12' Rh1' N9' 174.2(11) . . ?
N12' Rh1' Rh2 88.1(8) . . ?
N9' Rh1' Rh2 87.6(7) . . ?
N12' Rh1' N3' 90.2(11) . . ?
N9' Rh1' N3' 93.3(10) . . ?
Rh2 Rh1' N3' 85.7(7) . . ?
N12' Rh1' N6' 87.7(10) . . ?
N9' Rh1' N6' 88.1(9) . . ?
Rh2 Rh1' N6' 85.2(7) . . ?
N3' Rh1' N6' 170.7(10) . . ?
N12' Rh1' Cl2' 93.4(10) . . ?
N9' Rh1' Cl2' 91.0(9) . . ?
Rh2 Rh1' Cl2' 178.5(7) . . ?
N3' Rh1' Cl2' 93.8(10) . . ?
N6' Rh1' Cl2' 95.3(9) . . ?
N11 Rh2 N5 91.6(8) . . ?
N8' Rh2 N2' 96.9(14) . . ?
N11 Rh2 N2 91.1(8) . . ?
N5 Rh2 N2 176.4(7) . . ?
N11 Rh2 N8 176.4(7) . . ?
N5 Rh2 N8 90.3(6) . . ?
N2 Rh2 N8 86.9(6) . . ?
N8' Rh2 N5' 89.3(14) . . ?
N2' Rh2 N5' 173.6(15) . . ?
N8' Rh2 N11' 173.8(15) . . ?
N2' Rh2 N11' 88.9(17) . . ?
N5' Rh2 N11' 84.8(17) . . ?
N8' Rh2 Rh1' 89.6(10) . . ?
N2' Rh2 Rh1' 90.3(11) . . ?
N5' Rh2 Rh1' 88.6(11) . . ?
N11' Rh2 Rh1' 88.2(13) . . ?
N11 Rh2 Rh1 88.8(6) . . ?
N5 Rh2 Rh1 88.7(5) . . ?
N2 Rh2 Rh1 88.9(5) . . ?
N8 Rh2 Rh1 88.1(4) . . ?
N11 Rh2 Cd1 90.6(6) . . ?
N5 Rh2 Cd1 91.2(5) . . ?
N2 Rh2 Cd1 91.2(5) . . ?
N8 Rh2 Cd1 92.5(4) . . ?
Rh1 Rh2 Cd1 179.38(5) . . ?
N8' Rh2 Cd1' 92.2(10) . . ?
N2' Rh2 Cd1' 92.3(11) . . ?
N5' Rh2 Cd1' 88.6(11) . . ?
N11' Rh2 Cd1' 89.6(13) . . ?
Rh1' Rh2 Cd1' 176.60(13) . . ?
C1 N1 C5 117.6(13) . . ?
C1 N1 Rh1 121.2(9) . . ?
C5 N1 Rh1 121.2(11) . . ?
C6 N2 C5 122.8(16) . . ?
C6 N2 Rh2 116.0(12) . . ?
C5 N2 Rh2 121.1(12) . . ?
C10 N3 C6 119.6(10) . . ?
C10 N3 Cd1 111.7(8) . . ?
C6 N3 Cd1 128.5(10) . . ?
C15 N4 C11 119.2(10) . . ?
C15 N4 Rh1 119.6(9) . . ?
C11 N4 Rh1 121.1(7) . . ?
C15 N5 C16 127.1(15) . . ?
C15 N5 Rh2 118.6(11) . . ?
C16 N5 Rh2 114.1(12) . . ?
C20 N6 C16 120.1(10) . . ?
C20 N6 Cd1 112.1(8) . . ?
C16 N6 Cd1 127.6(9) . . ?
C21 N7 C25 116.2(12) . . ?
C21 N7 Rh1 119.5(9) . . ?
C25 N7 Rh1 123.8(11) . . ?
C25 N8 C26 119.9(15) . . ?
C25 N8 Rh2 120.7(13) . . ?
C26 N8 Rh2 119.4(9) . . ?
C30 N9 C26 120.6(10) . . ?
C30 N9 Cd1 112.1(7) . . ?
C26 N9 Cd1 127.3(9) . . ?
C31 N10 C35 119.7(8) . . ?
C31 N10 Rh1 120.6(6) . . ?
C35 N10 Rh1 119.3(8) . . ?
C35 N11 C36 120.5(19) . . ?
C35 N11 Rh2 115.5(15) . . ?
C36 N11 Rh2 123.4(17) . . ?
C40 N12 C36 119.7(12) . . ?
C40 N12 Cd1 115.2(8) . . ?
C36 N12 Cd1 125.1(12) . . ?
N1 C1 C2 124.4(12) . . ?
C1 C2 C3 116.8(13) . . ?
C4 C3 C2 118.9(14) . . ?
C3 C4 C5 125.2(15) . . ?
C4 C5 N1 116.7(15) . . ?
C4 C5 N2 130.1(15) . . ?
N1 C5 N2 113.0(14) . . ?
N2 C6 N3 120.2(12) . . ?
N2 C6 C7 121.5(12) . . ?
N3 C6 C7 117.9(12) . . ?
C8 C7 C6 120.7(11) . . ?
C7 C8 C9 119.7(10) . . ?
C10 C9 C8 116.8(11) . . ?
N3 C10 C9 125.2(10) . . ?
C12 C11 N4 123.5(9) . . ?
C11 C12 C13 119.0(10) . . ?
C14 C13 C12 117.9(10) . . ?
C13 C14 C15 121.4(10) . . ?
N5 C15 N4 117.6(13) . . ?
N5 C15 C14 123.0(12) . . ?
N4 C15 C14 118.9(12) . . ?
N6 C16 N5 119.6(12) . . ?
N6 C16 C17 117.2(11) . . ?
N5 C16 C17 123.1(12) . . ?
C18 C17 C16 121.0(11) . . ?
C17 C18 C19 119.6(10) . . ?
C18 C19 C20 117.9(10) . . ?
N6 C20 C19 124.1(10) . . ?
N7 C21 C22 124.3(11) . . ?
C21 C22 C23 118.5(11) . . ?
C24 C23 C22 119.4(12) . . ?
C25 C24 C23 121.4(13) . . ?
C24 C25 N8 129.3(16) . . ?
C24 C25 N7 119.9(13) . . ?
N8 C25 N7 110.5(14) . . ?
N8 C26 N9 116.1(12) . . ?
N8 C26 C27 127.0(11) . . ?
N9 C26 C27 117.0(11) . . ?
C28 C27 C26 121.9(10) . . ?
C27 C28 C29 120.3(10) . . ?
C30 C29 C28 117.1(10) . . ?
N9 C30 C29 123.1(10) . . ?
N10 C31 C32 123.5(9) . . ?
C31 C32 C33 119.3(9) . . ?
C34 C33 C32 118.2(9) . . ?
C33 C34 C35 121.3(10) . . ?
N11 C35 N10 117.7(12) . . ?
N11 C35 C34 124.2(12) . . ?
N10 C35 C34 117.9(11) . . ?
N12 C36 N11 116.8(18) . . ?
N12 C36 C37 117.9(17) . . ?
N11 C36 C37 125.2(17) . . ?
C38 C37 C36 121.7(12) . . ?
C37 C38 C39 120.1(10) . . ?
C40 C39 C38 116.4(10) . . ?
N12 C40 C39 124.0(10) . . ?
C1' N1' C5' 120(3) . . ?
C1' N1' Cd1' 110(2) . . ?
C5' N1' Cd1' 128(2) . . ?
C5' N2' C6' 119(3) . . ?
C5' N2' Rh2 116(3) . . ?
C6' N2' Rh2 119(2) . . ?
C6' N3' C10' 116(2) . . ?
C6' N3' Rh1' 118(2) . . ?
C10' N3' Rh1' 124.4(19) . . ?
C11' N4' C15' 117(2) . . ?
C11' N4' Cd1' 116.7(16) . . ?
C15' N4' Cd1' 126.2(19) . . ?
C16' N5' C15' 113(3) . . ?
C16' N5' Rh2 129(3) . . ?
C15' N5' Rh2 118(2) . . ?
C20' N6' C16' 115(2) . . ?
C20' N6' Rh1' 126.0(18) . . ?
C16' N6' Rh1' 118.2(19) . . ?
C25' N7' C21' 127(3) . . ?
C25' N7' Cd1' 120(3) . . ?
C21' N7' Cd1' 112.7(19) . . ?
C25' N8' C26' 130(3) . . ?
C25' N8' Rh2 112(3) . . ?
C26' N8' Rh2 118(2) . . ?
C30' N9' C26' 117(2) . . ?
C30' N9' Rh1' 122.9(18) . . ?
C26' N9' Rh1' 120.1(19) . . ?
C31' N10' C35' 118(2) . . ?
C31' N10' Cd1' 113.9(15) . . ?
C35' N10' Cd1' 126.8(17) . . ?
C36' N11' C35' 123(4) . . ?
C36' N11' Rh2 117(3) . . ?
C35' N11' Rh2 120(3) . . ?
C36' N12' C40' 117(3) . . ?
C36' N12' Rh1' 122(3) . . ?
C40' N12' Rh1' 121.0(18) . . ?
N1' C1' C2' 124(3) . . ?
C1' C2' C3' 120(3) . . ?
C2' C3' C4' 121(3) . . ?
C3' C4' C5' 110(3) . . ?
N1' C5' N2' 121(3) . . ?
N1' C5' C4' 124(3) . . ?
N2' C5' C4' 112(3) . . ?
C7' C6' N3' 122(3) . . ?
C7' C6' N2' 129(3) . . ?
N3' C6' N2' 108(2) . . ?
C8' C7' C6' 120(3) . . ?
C7' C8' C9' 120(2) . . ?
C10' C9' C8' 120(3) . . ?
C9' C10' N3' 121(2) . . ?
C12' C11' N4' 124(2) . . ?
C11' C12' C13' 118(2) . . ?
C14' C13' C12' 120(2) . . ?
C13' C14' C15' 122(2) . . ?
C14' C15' N4' 120(3) . . ?
C14' C15' N5' 126(3) . . ?
N4' C15' N5' 114(3) . . ?
C17' C16' N5' 126(3) . . ?
C17' C16' N6' 125(3) . . ?
N5' C16' N6' 109(3) . . ?
C16' C17' C18' 118(3) . . ?
C19' C18' C17' 120(2) . . ?
C18' C19' C20' 122(2) . . ?
C19' C20' N6' 120(2) . . ?
C22' C21' N7' 121(3) . . ?
C23' C22' C21' 118(2) . . ?
C24' C23' C22' 121(3) . . ?
C23' C24' C25' 122(3) . . ?
N7' C25' N8' 128(3) . . ?
N7' C25' C24' 112(3) . . ?
N8' C25' C24' 120(3) . . ?
N9' C26' N8' 118(3) . . ?
N9' C26' C27' 122(2) . . ?
N8' C26' C27' 119(2) . . ?
C28' C27' C26' 116(2) . . ?
C29' C28' C27' 120(2) . . ?
C28' C29' C30' 120(2) . . ?
N9' C30' C29' 125(2) . . ?
N10' C31' C32' 121(2) . . ?
C33' C32' C31' 119(2) . . ?
C34' C33' C32' 120(2) . . ?
C33' C34' C35' 120(2) . . ?
C34' C35' N10' 122(3) . . ?
C34' C35' N11' 122(3) . . ?
N10' C35' N11' 116(3) . . ?
N12' C36' N11' 116(4) . . ?
N12' C36' C37' 123(4) . . ?
N11' C36' C37' 121(4) . . ?
C38' C37' C36' 118(3) . . ?
C39' C38' C37' 116(2) . . ?
C40' C39' C38' 123(2) . . ?
C39' C40' N12' 123(2) . . ?
C43 O1 C42 112.3(5) . . ?
O1 C42 C41 108.7(5) . . ?
O1 C43 C44 108.7(5) . . ?

_refine_diff_density_max         0.991
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_ic17163
_database_code_depnum_ccdc_archive 'CCDC 2033120'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Cl2 Ir N12 O Rh2'
_chemical_formula_weight         1223.81

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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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                   16.0711(8)
_cell_length_b                   15.7264(8)
_cell_length_c                   16.9371(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.5862(11)
_cell_angle_gamma                90
_cell_volume                     4220.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7427
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_F_000             2396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.097
_shelx_estimated_absorpt_T_min   0.328
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3281
_exptl_absorpt_correction_T_max  0.7910
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29670
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.779
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9683
_reflns_number_gt                8178
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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+4.3345P] 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         9683
_refine_ls_number_parameters     562
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.042
_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
Ir1 Ir 0.8609(4) 1.0457(4) 0.1970(4) 0.01354(17) Uani 0.4620(11) 1 d . . P A 1
Rh1 Rh 0.6488(7) 0.9117(8) 0.3258(7) 0.01399(18) Uani 0.4620(11) 1 d . . P A 1
Ir1' Ir 0.6516(3) 0.9148(3) 0.3287(3) 0.01399(18) Uani 0.5380(11) 1 d . . P A 2
Rh1' Rh 0.8583(6) 1.0431(7) 0.1956(6) 0.01354(17) Uani 0.5380(11) 1 d . . P A 2
Rh2 Rh 0.75467(2) 0.97868(2) 0.26128(2) 0.01219(7) Uani 1 1 d . . . . .
Cl1 Cl 0.54196(7) 0.83871(7) 0.39578(6) 0.0261(2) Uani 1 1 d . . . . .
Cl2 Cl 0.97100(6) 1.11543(7) 0.12337(6) 0.0242(2) Uani 1 1 d . . . . .
N1 N 0.5773(2) 0.9136(2) 0.2157(2) 0.0169(7) Uani 1 1 d . . . . .
N2 N 0.6969(2) 0.9304(2) 0.15658(19) 0.0165(7) Uani 1 1 d . . . . .
N3 N 0.8202(2) 0.9581(2) 0.10528(19) 0.0166(7) Uani 1 1 d . . . . .
N4 N 0.7405(2) 0.9246(2) 0.43107(19) 0.0171(7) Uani 1 1 d . . . . .
N5 N 0.8129(2) 1.0256(2) 0.3668(2) 0.0178(7) Uani 1 1 d . . . . .
N6 N 0.8886(2) 1.1189(2) 0.29880(19) 0.0159(7) Uani 1 1 d . . . . .
N7 N 0.7064(2) 0.7998(2) 0.30174(19) 0.0174(7) Uani 1 1 d . . . . .
N8 N 0.8262(2) 0.8734(2) 0.28080(19) 0.0160(7) Uani 1 1 d . . . . .
N9 N 0.9405(2) 0.9539(2) 0.25474(19) 0.0159(7) Uani 1 1 d . . . . .
N10 N 0.6073(2) 1.0355(2) 0.34112(19) 0.0167(7) Uani 1 1 d . . . . .
N11 N 0.6825(2) 1.0843(2) 0.2432(2) 0.0167(7) Uani 1 1 d . . . . .
N12 N 0.7624(2) 1.1256(2) 0.14675(19) 0.0155(7) Uani 1 1 d . . . . .
C1 C 0.4927(3) 0.9183(3) 0.2108(3) 0.0223(9) Uani 1 1 d . . . . .
H1 H 0.470047 0.917749 0.259140 0.027 Uiso 1 1 calc R U . . .
C2 C 0.4376(3) 0.9239(3) 0.1397(3) 0.0283(10) Uani 1 1 d . . . . .
H2 H 0.378383 0.927575 0.138622 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4714(3) 0.9241(3) 0.0698(3) 0.0272(10) Uani 1 1 d . . . . .
H3 H 0.435081 0.925692 0.019522 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5568(3) 0.9220(3) 0.0727(3) 0.0232(9) Uani 1 1 d . . . . .
H4 H 0.579479 0.921833 0.024365 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6116(2) 0.9200(3) 0.1469(2) 0.0164(8) Uani 1 1 d . . . . .
C6 C 0.7459(3) 0.9143(3) 0.0991(2) 0.0170(8) Uani 1 1 d . . . . .
C7 C 0.7261(3) 0.8531(3) 0.0387(2) 0.0225(9) Uani 1 1 d . . . . .
H7 H 0.674455 0.822681 0.034070 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7804(3) 0.8368(3) -0.0133(3) 0.0261(10) Uani 1 1 d . . . . .
H8 H 0.766104 0.795791 -0.054571 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8560(3) 0.8800(3) -0.0060(3) 0.0268(10) Uani 1 1 d . . . . .
H9 H 0.894640 0.869048 -0.041573 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8739(3) 0.9389(3) 0.0535(2) 0.0205(9) Uani 1 1 d . . . . .
H10 H 0.926414 0.967902 0.059214 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7368(3) 0.8729(3) 0.4932(2) 0.0236(9) Uani 1 1 d . . . . .
H11 H 0.687592 0.839264 0.492349 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8001(3) 0.8657(3) 0.5579(3) 0.0294(11) Uani 1 1 d . . . . .
H12 H 0.794845 0.827776 0.600467 0.035 Uiso 1 1 calc R U . . .
C13 C 0.8715(3) 0.9148(3) 0.5599(3) 0.0307(11) Uani 1 1 d . . . . .
H13 H 0.916908 0.910473 0.603462 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8758(3) 0.9697(3) 0.4981(3) 0.0242(10) Uani 1 1 d . . . . .
H14 H 0.924622 1.004114 0.499481 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8099(2) 0.9765(3) 0.4328(2) 0.0182(9) Uani 1 1 d . . . . .
C16 C 0.8615(2) 1.0966(3) 0.3683(2) 0.0170(8) Uani 1 1 d . . . . .
C17 C 0.8812(3) 1.1507(3) 0.4360(3) 0.0246(10) Uani 1 1 d . . . . .
H17 H 0.860234 1.137298 0.483810 0.029 Uiso 1 1 calc R U . . .
C18 C 0.9295(3) 1.2213(3) 0.4336(3) 0.0277(10) Uani 1 1 d . . . . .
H18 H 0.943264 1.256402 0.479552 0.033 Uiso 1 1 calc R U . . .
C19 C 0.9583(3) 1.2416(3) 0.3633(3) 0.0251(10) Uani 1 1 d . . . . .
H19 H 0.993315 1.289831 0.360518 0.030 Uiso 1 1 calc R U . . .
C20 C 0.9350(2) 1.1904(3) 0.2975(2) 0.0203(9) Uani 1 1 d . . . . .
H20 H 0.952457 1.206035 0.248600 0.024 Uiso 1 1 calc R U . . .
C21 C 0.6606(3) 0.7275(3) 0.2956(2) 0.0222(9) Uani 1 1 d . . . . .
H21 H 0.603579 0.730503 0.303574 0.027 Uiso 1 1 calc R U . . .
C22 C 0.6923(3) 0.6496(3) 0.2785(3) 0.0253(10) Uani 1 1 d . . . . .
H22 H 0.657961 0.600150 0.275399 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7740(3) 0.6448(3) 0.2660(3) 0.0253(10) Uani 1 1 d . . . . .
H23 H 0.797837 0.591472 0.255689 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8214(3) 0.7180(3) 0.2685(2) 0.0224(9) Uani 1 1 d . . . . .
H24 H 0.877891 0.715067 0.258990 0.027 Uiso 1 1 calc R U . . .
C25 C 0.7872(2) 0.7966(3) 0.2850(2) 0.0162(8) Uani 1 1 d . . . . .
C26 C 0.9118(2) 0.8837(3) 0.2899(2) 0.0164(8) Uani 1 1 d . . . . .
C27 C 0.9698(3) 0.8309(3) 0.3389(2) 0.0202(9) Uani 1 1 d . . . . .
H27 H 0.949934 0.783943 0.365803 0.024 Uiso 1 1 calc R U . . .
C28 C 1.0545(3) 0.8470(3) 0.3476(2) 0.0226(9) Uani 1 1 d . . . . .
H28 H 1.093659 0.810389 0.379318 0.027 Uiso 1 1 calc R U . . .
C29 C 1.0827(3) 0.9163(3) 0.3104(3) 0.0248(10) Uani 1 1 d . . . . .
H29 H 1.141366 0.928014 0.315480 0.030 Uiso 1 1 calc R U . . .
C30 C 1.0244(2) 0.9684(3) 0.2657(3) 0.0213(9) Uani 1 1 d . . . . .
H30 H 1.044121 1.017051 0.241210 0.026 Uiso 1 1 calc R U . . .
C31 C 0.5568(3) 1.0509(3) 0.3965(2) 0.0219(9) Uani 1 1 d . . . . .
H31 H 0.545239 1.005411 0.429972 0.026 Uiso 1 1 calc R U . . .
C32 C 0.5221(3) 1.1284(3) 0.4062(3) 0.0250(10) Uani 1 1 d . . . . .
H32 H 0.485918 1.136374 0.444523 0.030 Uiso 1 1 calc R U . . .
C33 C 0.5406(3) 1.1950(3) 0.3592(3) 0.0249(10) Uani 1 1 d . . . . .
H33 H 0.516381 1.249461 0.364094 0.030 Uiso 1 1 calc R U . . .
C34 C 0.5944(3) 1.1821(3) 0.3054(2) 0.0205(9) Uani 1 1 d . . . . .
H34 H 0.609737 1.228770 0.275191 0.025 Uiso 1 1 calc R U . . .
C35 C 0.6268(2) 1.1017(3) 0.2942(2) 0.0173(8) Uani 1 1 d . . . . .
C36 C 0.6879(2) 1.1306(3) 0.1758(2) 0.0157(8) Uani 1 1 d . . . . .
C37 C 0.6202(3) 1.1763(3) 0.1326(2) 0.0210(9) Uani 1 1 d . . . . .
H37 H 0.567638 1.177986 0.151289 0.025 Uiso 1 1 calc R U . . .
C38 C 0.6293(3) 1.2187(3) 0.0636(2) 0.0248(10) Uani 1 1 d . . . . .
H38 H 0.583671 1.250541 0.035142 0.030 Uiso 1 1 calc R U . . .
C39 C 0.7057(3) 1.2146(3) 0.0358(2) 0.0238(10) Uani 1 1 d . . . . .
H39 H 0.713648 1.243921 -0.011386 0.029 Uiso 1 1 calc R U . . .
C40 C 0.7691(3) 1.1672(3) 0.0783(2) 0.0210(9) Uani 1 1 d . . . . .
H40 H 0.820943 1.163364 0.058507 0.025 Uiso 1 1 calc R U . . .
O1 O 0.2655(2) 0.9306(2) 0.2450(2) 0.0433(9) Uani 1 1 d D . . . .
C41 C 0.1852(3) 0.9289(3) 0.1177(2) 0.0285(10) Uani 1 1 d D . . . .
H41A H 0.145220 0.966940 0.137860 0.043 Uiso 1 1 calc R U . . .
H41B H 0.154900 0.893186 0.074923 0.043 Uiso 1 1 calc R U . . .
H41C H 0.227797 0.962747 0.096656 0.043 Uiso 1 1 calc R U . . .
C42 C 0.2271(3) 0.8741(4) 0.1839(3) 0.0455(14) Uani 1 1 d D . . . .
H42A H 0.185330 0.837285 0.204005 0.055 Uiso 1 1 calc R U . . .
H42B H 0.270241 0.837636 0.165336 0.055 Uiso 1 1 calc R U . . .
C43 C 0.3041(3) 0.8855(3) 0.3077(3) 0.0470(11) Uani 1 1 d D . . . .
H43A H 0.354340 0.856453 0.293801 0.056 Uiso 1 1 calc R U . . .
H43B H 0.265232 0.841933 0.322919 0.056 Uiso 1 1 calc R U . . .
C44 C 0.3307(3) 0.9486(3) 0.3783(3) 0.0470(11) Uani 1 1 d D . . . .
H44A H 0.354350 1.000201 0.358255 0.071 Uiso 1 1 calc R U . . .
H44B H 0.373353 0.921771 0.418776 0.071 Uiso 1 1 calc R U . . .
H44C H 0.281295 0.963561 0.402374 0.071 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
Ir1 N6 2.060(7) . ?
Ir1 N9 2.064(7) . ?
Ir1 N12 2.088(7) . ?
Ir1 N3 2.098(7) . ?
Ir1 Rh2 2.415(6) . ?
Ir1 Cl2 2.574(6) . ?
Rh1 N1 2.022(11) . ?
Rh1 N7 2.061(13) . ?
Rh1 N10 2.087(13) . ?
Rh1 N4 2.125(11) . ?
Rh1 Rh2 2.411(12) . ?
Rh1 Cl1 2.520(12) . ?
Ir1' N10 2.050(6) . ?
Ir1' N4 2.061(6) . ?
Ir1' N1 2.081(6) . ?
Ir1' N7 2.095(6) . ?
Ir1' Rh2 2.385(5) . ?
Ir1' Cl1 2.548(5) . ?
Rh1' N3 2.048(11) . ?
Rh1' N9 2.069(11) . ?
Rh1' N12 2.077(11) . ?
Rh1' N6 2.104(11) . ?
Rh1' Rh2 2.377(10) . ?
Rh1' Cl2 2.610(10) . ?
Rh2 N2 2.009(3) . ?
Rh2 N8 2.011(3) . ?
Rh2 N5 2.015(3) . ?
Rh2 N11 2.020(3) . ?
N1 C1 1.350(5) . ?
N1 C5 1.372(5) . ?
N2 C5 1.362(5) . ?
N2 C6 1.373(5) . ?
N3 C10 1.362(5) . ?
N3 C6 1.368(5) . ?
N4 C11 1.339(5) . ?
N4 C15 1.378(5) . ?
N5 C16 1.360(5) . ?
N5 C15 1.365(5) . ?
N6 C20 1.351(5) . ?
N6 C16 1.367(5) . ?
N7 C21 1.350(5) . ?
N7 C25 1.374(5) . ?
N8 C25 1.368(5) . ?
N8 C26 1.369(5) . ?
N9 C30 1.349(5) . ?
N9 C26 1.370(5) . ?
N10 C31 1.359(5) . ?
N10 C35 1.377(5) . ?
N11 C36 1.368(5) . ?
N11 C35 1.373(5) . ?
N12 C40 1.352(5) . ?
N12 C36 1.370(5) . ?
C1 C2 1.373(6) . ?
C2 C3 1.383(6) . ?
C3 C4 1.365(6) . ?
C4 C5 1.410(6) . ?
C6 C7 1.402(6) . ?
C7 C8 1.364(6) . ?
C8 C9 1.380(6) . ?
C9 C10 1.364(6) . ?
C11 C12 1.370(6) . ?
C12 C13 1.378(7) . ?
C13 C14 1.368(6) . ?
C14 C15 1.403(6) . ?
C16 C17 1.421(6) . ?
C17 C18 1.360(6) . ?
C18 C19 1.385(6) . ?
C19 C20 1.375(6) . ?
C21 C22 1.375(6) . ?
C22 C23 1.367(6) . ?
C23 C24 1.377(6) . ?
C24 C25 1.400(6) . ?
C26 C27 1.410(6) . ?
C27 C28 1.369(6) . ?
C28 C29 1.374(6) . ?
C29 C30 1.373(6) . ?
C31 C32 1.362(6) . ?
C32 C33 1.377(6) . ?
C33 C34 1.372(6) . ?
C34 C35 1.393(6) . ?
C36 C37 1.404(6) . ?
C37 C38 1.375(6) . ?
C38 C39 1.387(6) . ?
C39 C40 1.366(6) . ?
O1 C43 1.339(5) . ?
O1 C42 1.424(5) . ?
C41 C42 1.483(6) . ?
C43 C44 1.559(5) . ?

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
N6 Ir1 N9 88.0(3) . . ?
N6 Ir1 N12 92.8(3) . . ?
N9 Ir1 N12 169.1(3) . . ?
N6 Ir1 N3 169.9(4) . . ?
N9 Ir1 N3 89.1(3) . . ?
N12 Ir1 N3 88.4(2) . . ?
N6 Ir1 Rh2 86.4(2) . . ?
N9 Ir1 Rh2 84.8(2) . . ?
N12 Ir1 Rh2 84.3(2) . . ?
N3 Ir1 Rh2 83.7(2) . . ?
N6 Ir1 Cl2 95.6(2) . . ?
N9 Ir1 Cl2 96.1(2) . . ?
N12 Ir1 Cl2 94.7(2) . . ?
N3 Ir1 Cl2 94.3(2) . . ?
Rh2 Ir1 Cl2 177.8(3) . . ?
N1 Rh1 N7 92.0(5) . . ?
N1 Rh1 N10 87.5(5) . . ?
N7 Rh1 N10 169.8(7) . . ?
N1 Rh1 N4 168.8(7) . . ?
N7 Rh1 N4 88.6(5) . . ?
N10 Rh1 N4 89.9(5) . . ?
N1 Rh1 Rh2 84.9(4) . . ?
N7 Rh1 Rh2 84.8(4) . . ?
N10 Rh1 Rh2 85.1(4) . . ?
N4 Rh1 Rh2 84.0(4) . . ?
N1 Rh1 Cl1 96.5(4) . . ?
N7 Rh1 Cl1 93.9(5) . . ?
N10 Rh1 Cl1 96.3(4) . . ?
N4 Rh1 Cl1 94.6(4) . . ?
Rh2 Rh1 Cl1 178.1(6) . . ?
N10 Ir1' N4 92.8(2) . . ?
N10 Ir1' N1 86.9(2) . . ?
N4 Ir1' N1 170.4(3) . . ?
N10 Ir1' N7 170.8(3) . . ?
N4 Ir1' N7 89.4(2) . . ?
N1 Ir1' N7 89.4(2) . . ?
N10 Ir1' Rh2 86.6(2) . . ?
N4 Ir1' Rh2 86.08(19) . . ?
N1 Ir1' Rh2 84.32(19) . . ?
N7 Ir1' Rh2 84.72(19) . . ?
N10 Ir1' Cl1 96.4(2) . . ?
N4 Ir1' Cl1 95.4(2) . . ?
N1 Ir1' Cl1 94.17(19) . . ?
N7 Ir1' Cl1 92.3(2) . . ?
Rh2 Ir1' Cl1 176.6(2) . . ?
N3 Rh1' N9 90.3(5) . . ?
N3 Rh1' N12 90.0(4) . . ?
N9 Rh1' N12 171.2(6) . . ?
N3 Rh1' N6 171.7(6) . . ?
N9 Rh1' N6 86.6(4) . . ?
N12 Rh1' N6 91.8(5) . . ?
N3 Rh1' Rh2 85.8(4) . . ?
N9 Rh1' Rh2 85.7(4) . . ?
N12 Rh1' Rh2 85.5(4) . . ?
N6 Rh1' Rh2 86.3(4) . . ?
N3 Rh1' Cl2 94.5(4) . . ?
N9 Rh1' Cl2 94.9(4) . . ?
N12 Rh1' Cl2 93.9(4) . . ?
N6 Rh1' Cl2 93.4(4) . . ?
Rh2 Rh1' Cl2 179.4(5) . . ?
N2 Rh2 N8 90.10(13) . . ?
N2 Rh2 N5 179.29(14) . . ?
N8 Rh2 N5 89.29(14) . . ?
N2 Rh2 N11 90.41(14) . . ?
N8 Rh2 N11 179.25(13) . . ?
N5 Rh2 N11 90.20(14) . . ?
N2 Rh2 Rh1' 90.3(3) . . ?
N8 Rh2 Rh1' 90.1(3) . . ?
N5 Rh2 Rh1' 90.1(3) . . ?
N11 Rh2 Rh1' 90.4(3) . . ?
N2 Rh2 Ir1' 90.44(14) . . ?
N8 Rh2 Ir1' 89.88(15) . . ?
N5 Rh2 Ir1' 89.20(14) . . ?
N11 Rh2 Ir1' 89.56(16) . . ?
Rh1' Rh2 Ir1' 179.3(3) . . ?
N2 Rh2 Rh1 88.7(3) . . ?
N8 Rh2 Rh1 89.6(3) . . ?
N5 Rh2 Rh1 90.9(3) . . ?
N11 Rh2 Rh1 89.9(3) . . ?
N2 Rh2 Ir1 91.41(17) . . ?
N8 Rh2 Ir1 90.34(17) . . ?
N5 Rh2 Ir1 88.95(17) . . ?
N11 Rh2 Ir1 90.21(17) . . ?
Rh1 Rh2 Ir1 179.8(3) . . ?
C1 N1 C5 119.2(3) . . ?
C1 N1 Rh1 118.0(4) . . ?
C5 N1 Rh1 122.4(4) . . ?
C1 N1 Ir1' 118.3(3) . . ?
C5 N1 Ir1' 122.0(3) . . ?
C5 N2 C6 125.2(3) . . ?
C5 N2 Rh2 117.3(3) . . ?
C6 N2 Rh2 117.4(3) . . ?
C10 N3 C6 118.6(4) . . ?
C10 N3 Rh1' 118.9(4) . . ?
C6 N3 Rh1' 122.3(4) . . ?
C10 N3 Ir1 118.0(3) . . ?
C6 N3 Ir1 123.2(3) . . ?
C11 N4 C15 119.0(4) . . ?
C11 N4 Ir1' 120.0(3) . . ?
C15 N4 Ir1' 120.5(3) . . ?
C11 N4 Rh1 119.1(4) . . ?
C15 N4 Rh1 121.3(4) . . ?
C16 N5 C15 123.2(4) . . ?
C16 N5 Rh2 119.8(3) . . ?
C15 N5 Rh2 116.4(3) . . ?
C20 N6 C16 118.9(3) . . ?
C20 N6 Ir1 119.6(3) . . ?
C16 N6 Ir1 121.4(3) . . ?
C20 N6 Rh1' 120.6(4) . . ?
C16 N6 Rh1' 120.4(4) . . ?
C21 N7 C25 118.3(3) . . ?
C21 N7 Rh1 118.5(4) . . ?
C25 N7 Rh1 122.9(4) . . ?
C21 N7 Ir1' 120.0(3) . . ?
C25 N7 Ir1' 121.5(3) . . ?
C25 N8 C26 124.0(3) . . ?
C25 N8 Rh2 118.8(3) . . ?
C26 N8 Rh2 117.2(3) . . ?
C30 N9 C26 118.5(3) . . ?
C30 N9 Ir1 118.2(3) . . ?
C26 N9 Ir1 122.9(3) . . ?
C30 N9 Rh1' 119.7(4) . . ?
C26 N9 Rh1' 121.5(4) . . ?
C31 N10 C35 118.9(4) . . ?
C31 N10 Ir1' 119.5(3) . . ?
C35 N10 Ir1' 121.6(3) . . ?
C31 N10 Rh1 119.4(4) . . ?
C35 N10 Rh1 121.7(4) . . ?
C36 N11 C35 123.9(3) . . ?
C36 N11 Rh2 116.8(3) . . ?
C35 N11 Rh2 119.1(3) . . ?
C40 N12 C36 118.6(3) . . ?
C40 N12 Rh1' 119.0(4) . . ?
C36 N12 Rh1' 121.8(4) . . ?
C40 N12 Ir1 118.5(3) . . ?
C36 N12 Ir1 122.5(3) . . ?
N1 C1 C2 123.6(4) . . ?
C1 C2 C3 117.5(4) . . ?
C4 C3 C2 120.4(4) . . ?
C3 C4 C5 120.5(4) . . ?
N2 C5 N1 116.5(3) . . ?
N2 C5 C4 124.8(4) . . ?
N1 C5 C4 118.6(4) . . ?
N3 C6 N2 116.8(4) . . ?
N3 C6 C7 119.3(4) . . ?
N2 C6 C7 123.8(4) . . ?
C8 C7 C6 120.6(4) . . ?
C7 C8 C9 119.8(4) . . ?
C10 C9 C8 118.4(4) . . ?
N3 C10 C9 123.2(4) . . ?
N4 C11 C12 123.7(4) . . ?
C11 C12 C13 118.5(4) . . ?
C14 C13 C12 118.9(4) . . ?
C13 C14 C15 121.6(4) . . ?
N5 C15 N4 117.1(4) . . ?
N5 C15 C14 124.3(4) . . ?
N4 C15 C14 118.3(4) . . ?
N5 C16 N6 117.4(4) . . ?
N5 C16 C17 123.8(4) . . ?
N6 C16 C17 118.8(4) . . ?
C18 C17 C16 121.0(4) . . ?
C17 C18 C19 119.3(4) . . ?
C20 C19 C18 118.5(4) . . ?
N6 C20 C19 123.4(4) . . ?
N7 C21 C22 123.4(4) . . ?
C23 C22 C21 118.7(4) . . ?
C22 C23 C24 119.3(4) . . ?
C23 C24 C25 120.7(4) . . ?
N8 C25 N7 115.8(3) . . ?
N8 C25 C24 124.8(4) . . ?
N7 C25 C24 119.3(4) . . ?
N8 C26 N9 116.8(3) . . ?
N8 C26 C27 123.3(4) . . ?
N9 C26 C27 119.6(4) . . ?
C28 C27 C26 120.1(4) . . ?
C27 C28 C29 119.7(4) . . ?
C30 C29 C28 118.6(4) . . ?
N9 C30 C29 123.4(4) . . ?
N10 C31 C32 123.1(4) . . ?
C31 C32 C33 118.6(4) . . ?
C34 C33 C32 119.5(4) . . ?
C33 C34 C35 121.0(4) . . ?
N11 C35 N10 116.7(4) . . ?
N11 C35 C34 124.3(4) . . ?
N10 C35 C34 118.9(3) . . ?
N11 C36 N12 116.7(3) . . ?
N11 C36 C37 123.8(3) . . ?
N12 C36 C37 119.4(4) . . ?
C38 C37 C36 120.6(4) . . ?
C37 C38 C39 119.4(4) . . ?
C40 C39 C38 118.2(4) . . ?
N12 C40 C39 123.8(4) . . ?
C43 O1 C42 109.5(4) . . ?
O1 C42 C41 105.9(4) . . ?
O1 C43 C44 107.7(4) . . ?

_refine_diff_density_max         1.689
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.134

####################################################################### 
# 
# 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_ic15397
_database_code_depnum_ccdc_archive 'CCDC 2033119'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Cl2 Co N12 O Rh2'
_chemical_formula_weight         1090.54

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'
Co Co 0.3494 0.9721 '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                   16.0245(2)
_cell_length_b                   15.7742(2)
_cell_length_c                   17.0123(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.6876(9)
_cell_angle_gamma                90
_cell_volume                     4250.92(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9733
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             2196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.331
_shelx_estimated_absorpt_T_min   0.653
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27811
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.770
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9733
_reflns_number_gt                6154
_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       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0739P)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         9733
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.009
_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 0.75373(2) 0.02050(2) 0.76022(2) 0.02820(11) Uani 1 1 d . . . . .
Rh2 Rh 0.6522(3) 0.0828(3) 0.8240(2) 0.0200(4) Uani 0.500(2) 1 d . . P A 1
Co1 Co 0.8661(6) -0.0510(7) 0.6930(7) 0.0216(5) Uani 0.500(2) 1 d . . P A 1
Rh2' Rh 0.8564(3) -0.0424(4) 0.6969(4) 0.0216(5) Uani 0.500(2) 1 d . . P A 2
Co1' Co 0.6464(6) 0.0899(6) 0.8353(4) 0.0200(4) Uani 0.500(2) 1 d . . P A 2
Cl1 Cl 0.96783(7) -0.11277(7) 0.62563(7) 0.0345(3) Uani 1 1 d . . . . .
Cl2 Cl 0.54365(7) 0.15697(7) 0.89398(7) 0.0357(3) Uani 1 1 d . . . . .
N1 N 0.8850(2) -0.1218(2) 0.7977(2) 0.0281(8) Uani 1 1 d . . . . .
N2 N 0.8110(2) -0.0257(2) 0.8651(2) 0.0256(8) Uani 1 1 d . . . . .
N3 N 0.7414(2) 0.0764(2) 0.9295(2) 0.0278(8) Uani 1 1 d . . . . .
N4 N 0.8212(2) 0.0447(2) 0.6062(2) 0.0283(8) Uani 1 1 d . . . . .
N5 N 0.6964(2) 0.0686(2) 0.6563(2) 0.0268(8) Uani 1 1 d . . . . .
N6 N 0.5764(2) 0.0812(2) 0.7160(2) 0.0277(8) Uani 1 1 d . . . . .
N7 N 0.7601(2) -0.1242(2) 0.6443(2) 0.0275(8) Uani 1 1 d . . . . .
N8 N 0.6822(2) -0.0845(2) 0.7428(2) 0.0274(8) Uani 1 1 d . . . . .
N9 N 0.6101(2) -0.0386(2) 0.8423(2) 0.0266(8) Uani 1 1 d . . . . .
N10 N 0.9404(2) 0.0453(2) 0.7577(2) 0.0275(8) Uani 1 1 d . . . . .
N11 N 0.8252(2) 0.1258(2) 0.7796(2) 0.0257(8) Uani 1 1 d . . . . .
N12 N 0.7042(2) 0.1995(2) 0.79741(19) 0.0271(8) Uani 1 1 d . . . . .
C1 C 0.9309(3) -0.1939(3) 0.7975(3) 0.0329(10) Uani 1 1 d . . . . .
H1 H 0.948580 -0.210234 0.748840 0.040 Uiso 1 1 calc R U . . .
C2 C 0.9536(3) -0.2448(3) 0.8622(3) 0.0386(11) Uani 1 1 d . . . . .
H2 H 0.988040 -0.293376 0.859560 0.046 Uiso 1 1 calc R U . . .
C3 C 0.9236(3) -0.2219(3) 0.9329(3) 0.0396(12) Uani 1 1 d . . . . .
H3 H 0.936557 -0.255962 0.979148 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8768(3) -0.1518(3) 0.9345(3) 0.0338(11) Uani 1 1 d . . . . .
H4 H 0.855366 -0.137880 0.981982 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8581(3) -0.0978(3) 0.8677(2) 0.0264(10) Uani 1 1 d . . . . .
C6 C 0.8099(3) 0.0241(3) 0.9316(2) 0.0284(10) Uani 1 1 d . . . . .
C7 C 0.8760(3) 0.0303(3) 0.9944(3) 0.0336(11) Uani 1 1 d . . . . .
H7 H 0.923545 -0.005876 0.995354 0.040 Uiso 1 1 calc R U . . .
C8 C 0.8744(3) 0.0869(3) 1.0548(3) 0.0424(12) Uani 1 1 d . . . . .
H8 H 0.920714 0.091483 1.096653 0.051 Uiso 1 1 calc R U . . .
C9 C 0.8033(3) 0.1378(3) 1.0537(3) 0.0425(12) Uani 1 1 d . . . . .
H9 H 0.798931 0.176576 1.095597 0.051 Uiso 1 1 calc R U . . .
C10 C 0.7398(3) 0.1303(3) 0.9906(3) 0.0353(11) Uani 1 1 d . . . . .
H10 H 0.691554 0.165392 0.989872 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8760(3) 0.0651(3) 0.5548(3) 0.0350(11) Uani 1 1 d . . . . .
H11 H 0.929859 0.038602 0.561860 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8573(3) 0.1215(3) 0.4938(3) 0.0373(12) Uani 1 1 d . . . . .
H12 H 0.896671 0.132998 0.458660 0.045 Uiso 1 1 calc R U . . .
C13 C 0.7800(3) 0.1615(3) 0.4844(3) 0.0374(11) Uani 1 1 d . . . . .
H13 H 0.764755 0.199943 0.441633 0.045 Uiso 1 1 calc R U . . .
C14 C 0.7250(3) 0.1454(3) 0.5372(3) 0.0359(11) Uani 1 1 d . . . . .
H14 H 0.672587 0.174628 0.532188 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7456(3) 0.0866(3) 0.5980(3) 0.0287(10) Uani 1 1 d . . . . .
C16 C 0.6113(3) 0.0771(3) 0.6475(2) 0.0278(10) Uani 1 1 d . . . . .
C17 C 0.5556(3) 0.0758(3) 0.5743(3) 0.0366(11) Uani 1 1 d . . . . .
H17 H 0.578018 0.078237 0.525710 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4699(3) 0.0713(3) 0.5725(3) 0.0397(12) Uani 1 1 d . . . . .
H18 H 0.433419 0.069842 0.523054 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4365(3) 0.0687(3) 0.6432(3) 0.0414(12) Uani 1 1 d . . . . .
H19 H 0.377518 0.063035 0.643189 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4918(3) 0.0745(3) 0.7133(3) 0.0340(11) Uani 1 1 d . . . . .
H20 H 0.469531 0.073926 0.762040 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7650(3) -0.1644(3) 0.5744(3) 0.0339(11) Uani 1 1 d . . . . .
H21 H 0.816218 -0.159615 0.553015 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7016(3) -0.2108(3) 0.5330(3) 0.0353(11) Uani 1 1 d . . . . .
H22 H 0.709135 -0.239164 0.485292 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6257(3) -0.2156(3) 0.5626(3) 0.0355(11) Uani 1 1 d . . . . .
H23 H 0.579866 -0.246873 0.534738 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6171(3) -0.1752(3) 0.6319(2) 0.0312(10) Uani 1 1 d . . . . .
H24 H 0.564768 -0.177430 0.651764 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6854(3) -0.1302(3) 0.6740(2) 0.0251(9) Uani 1 1 d . . . . .
C26 C 0.6276(3) -0.1027(3) 0.7955(2) 0.0268(10) Uani 1 1 d . . . . .
C27 C 0.5946(3) -0.1845(3) 0.8052(3) 0.0336(11) Uani 1 1 d . . . . .
H27 H 0.609031 -0.230196 0.773443 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5417(3) -0.1982(3) 0.8607(3) 0.0344(11) Uani 1 1 d . . . . .
H28 H 0.517925 -0.252674 0.866156 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5236(3) -0.1313(3) 0.9084(3) 0.0355(11) Uani 1 1 d . . . . .
H29 H 0.487231 -0.139057 0.947073 0.043 Uiso 1 1 calc R U . . .
C30 C 0.5586(3) -0.0552(3) 0.8986(3) 0.0328(11) Uani 1 1 d . . . . .
H30 H 0.547221 -0.010179 0.932525 0.039 Uiso 1 1 calc R U . . .
C31 C 1.0241(3) 0.0298(3) 0.7704(3) 0.0325(11) Uani 1 1 d . . . . .
H31 H 1.044357 -0.019084 0.746666 0.039 Uiso 1 1 calc R U . . .
C32 C 1.0817(3) 0.0812(3) 0.8159(3) 0.0376(12) Uani 1 1 d . . . . .
H32 H 1.140335 0.068539 0.823454 0.045 Uiso 1 1 calc R U . . .
C33 C 1.0514(3) 0.1519(3) 0.8501(3) 0.0367(11) Uani 1 1 d . . . . .
H33 H 1.089583 0.188800 0.881689 0.044 Uiso 1 1 calc R U . . .
C34 C 0.9668(3) 0.1694(3) 0.8390(3) 0.0320(10) Uani 1 1 d . . . . .
H34 H 0.946191 0.217313 0.863906 0.038 Uiso 1 1 calc R U . . .
C35 C 0.9110(3) 0.1162(3) 0.7909(2) 0.0255(9) Uani 1 1 d . . . . .
C36 C 0.7861(3) 0.2025(3) 0.7817(2) 0.0257(9) Uani 1 1 d . . . . .
C37 C 0.8200(3) 0.2813(3) 0.7641(3) 0.0337(11) Uani 1 1 d . . . . .
H37 H 0.876844 0.284428 0.754685 0.040 Uiso 1 1 calc R U . . .
C38 C 0.7728(3) 0.3526(3) 0.7604(3) 0.0379(11) Uani 1 1 d . . . . .
H38 H 0.797041 0.405491 0.749413 0.045 Uiso 1 1 calc R U . . .
C39 C 0.6891(3) 0.3489(3) 0.7725(3) 0.0374(11) Uani 1 1 d . . . . .
H39 H 0.654424 0.398067 0.768694 0.045 Uiso 1 1 calc R U . . .
C40 C 0.6590(3) 0.2719(3) 0.7900(3) 0.0349(11) Uani 1 1 d . . . . .
H40 H 0.601550 0.268697 0.797626 0.042 Uiso 1 1 calc R U . . .
O1 O 0.7346(2) 0.5670(2) 0.75070(19) 0.0416(8) Uani 1 1 d . . . . .
C41 C 0.6697(3) 0.5509(4) 0.6167(3) 0.0520(14) Uani 1 1 d . . . . .
H41A H 0.719913 0.528524 0.597493 0.078 Uiso 1 1 calc R U . . .
H41B H 0.633911 0.580152 0.573223 0.078 Uiso 1 1 calc R U . . .
H41C H 0.637956 0.504120 0.635966 0.078 Uiso 1 1 calc R U . . .
C42 C 0.6961(3) 0.6125(3) 0.6838(3) 0.0431(13) Uani 1 1 d . . . . .
H42A H 0.736264 0.654485 0.667675 0.052 Uiso 1 1 calc R U . . .
H42B H 0.646162 0.643402 0.696794 0.052 Uiso 1 1 calc R U . . .
C43 C 0.7727(3) 0.6201(3) 0.8129(3) 0.0478(13) Uani 1 1 d . . . . .
H43A H 0.729379 0.656115 0.832100 0.057 Uiso 1 1 calc R U . . .
H43B H 0.814781 0.657562 0.793428 0.057 Uiso 1 1 calc R U . . .
C44 C 0.8146(3) 0.5657(4) 0.8786(3) 0.0470(13) Uani 1 1 d . . . . .
H44A H 0.772548 0.528963 0.897513 0.071 Uiso 1 1 calc R U . . .
H44B H 0.841193 0.601598 0.922370 0.071 Uiso 1 1 calc R U . . .
H44C H 0.857796 0.530761 0.859189 0.071 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
Rh1 N8 2.010(3) . ?
Rh1 N5 2.014(3) . ?
Rh1 N2 2.015(3) . ?
Rh1 N11 2.015(3) . ?
Rh1 Rh2 2.307(3) . ?
Rh1 Rh2' 2.321(4) . ?
Rh1 Co1' 2.540(6) . ?
Rh1 Co1 2.539(8) . ?
Rh2 N6 2.045(6) . ?
Rh2 N9 2.069(6) . ?
Rh2 N12 2.098(6) . ?
Rh2 N3 2.121(6) . ?
Rh2 Cl2 2.537(4) . ?
Co1 N7 2.117(12) . ?
Co1 N1 2.086(12) . ?
Co1 N4 2.157(12) . ?
Co1 N10 2.130(12) . ?
Co1 Cl1 2.341(8) . ?
Rh2' N10 2.092(8) . ?
Rh2' N4 2.079(7) . ?
Rh2' N1 2.117(8) . ?
Rh2' N7 2.104(8) . ?
Rh2' Cl1 2.558(4) . ?
Co1' N3 2.049(10) . ?
Co1' N12 2.108(10) . ?
Co1' N9 2.117(10) . ?
Co1' N6 2.170(9) . ?
Co1' Cl2 2.307(6) . ?
N1 C1 1.354(5) . ?
N1 C5 1.380(5) . ?
N2 C5 1.362(5) . ?
N2 C6 1.379(5) . ?
N3 C10 1.346(5) . ?
N3 C6 1.369(5) . ?
N4 C11 1.368(5) . ?
N4 C15 1.369(5) . ?
N5 C16 1.356(5) . ?
N5 C15 1.387(5) . ?
N6 C20 1.353(5) . ?
N6 C16 1.368(5) . ?
N7 C21 1.361(5) . ?
N7 C25 1.371(5) . ?
N8 C26 1.374(5) . ?
N8 C25 1.382(5) . ?
N9 C26 1.342(5) . ?
N9 C30 1.381(5) . ?
N10 C31 1.349(5) . ?
N10 C35 1.369(5) . ?
N11 C36 1.366(5) . ?
N11 C35 1.368(5) . ?
N12 C40 1.348(5) . ?
N12 C36 1.379(5) . ?
C1 C2 1.366(6) . ?
C2 C3 1.408(6) . ?
C3 C4 1.339(6) . ?
C4 C5 1.415(6) . ?
C6 C7 1.390(6) . ?
C7 C8 1.365(6) . ?
C8 C9 1.391(7) . ?
C9 C10 1.367(7) . ?
C11 C12 1.366(6) . ?
C12 C13 1.378(6) . ?
C13 C14 1.373(6) . ?
C14 C15 1.392(6) . ?
C16 C17 1.418(6) . ?
C17 C18 1.371(6) . ?
C18 C19 1.388(7) . ?
C19 C20 1.377(7) . ?
C21 C22 1.359(6) . ?
C22 C23 1.387(6) . ?
C23 C24 1.366(6) . ?
C24 C25 1.407(6) . ?
C26 C27 1.414(6) . ?
C27 C28 1.377(6) . ?
C28 C29 1.389(6) . ?
C29 C30 1.346(6) . ?
C31 C32 1.376(6) . ?
C32 C33 1.380(7) . ?
C33 C34 1.367(6) . ?
C34 C35 1.397(6) . ?
C36 C37 1.407(6) . ?
C37 C38 1.351(6) . ?
C38 C39 1.390(7) . ?
C39 C40 1.357(6) . ?
O1 C42 1.407(6) . ?
O1 C43 1.413(6) . ?
C41 C42 1.510(7) . ?
C43 C44 1.487(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
N8 Rh1 N5 90.38(14) . . ?
N8 Rh1 N2 90.35(14) . . ?
N5 Rh1 N2 179.02(14) . . ?
N8 Rh1 N11 179.04(13) . . ?
N5 Rh1 N11 90.33(14) . . ?
N2 Rh1 N11 88.93(14) . . ?
N8 Rh1 Rh2 89.59(16) . . ?
N5 Rh1 Rh2 89.56(16) . . ?
N2 Rh1 Rh2 89.80(16) . . ?
N11 Rh1 Rh2 89.76(16) . . ?
N8 Rh1 Rh2' 90.46(19) . . ?
N5 Rh1 Rh2' 90.86(19) . . ?
N2 Rh1 Rh2' 89.79(19) . . ?
N11 Rh1 Rh2' 90.19(19) . . ?
N8 Rh1 Co1' 90.8(2) . . ?
N5 Rh1 Co1' 91.5(2) . . ?
N2 Rh1 Co1' 87.9(2) . . ?
N11 Rh1 Co1' 88.5(2) . . ?
Rh2' Rh1 Co1' 177.4(3) . . ?
N8 Rh1 Co1 89.7(3) . . ?
N5 Rh1 Co1 91.9(3) . . ?
N2 Rh1 Co1 88.8(3) . . ?
N11 Rh1 Co1 90.9(3) . . ?
Rh2 Rh1 Co1 178.4(3) . . ?
N6 Rh2 N9 87.8(2) . . ?
N6 Rh2 N12 91.0(2) . . ?
N9 Rh2 N12 173.4(2) . . ?
N6 Rh2 N3 173.2(2) . . ?
N9 Rh2 N3 91.3(2) . . ?
N12 Rh2 N3 89.2(2) . . ?
N6 Rh2 Rh1 86.40(15) . . ?
N9 Rh2 Rh1 86.88(18) . . ?
N12 Rh2 Rh1 86.60(18) . . ?
N3 Rh2 Rh1 86.8(2) . . ?
N6 Rh2 Cl2 94.1(2) . . ?
N9 Rh2 Cl2 95.43(19) . . ?
N12 Rh2 Cl2 91.10(18) . . ?
N3 Rh2 Cl2 92.71(15) . . ?
Rh1 Rh2 Cl2 177.7(3) . . ?
N7 Co1 N1 92.6(5) . . ?
N7 Co1 N4 87.1(4) . . ?
N1 Co1 N4 161.7(4) . . ?
N7 Co1 N10 160.6(4) . . ?
N1 Co1 N10 86.7(5) . . ?
N4 Co1 N10 87.6(5) . . ?
N7 Co1 Cl1 99.1(4) . . ?
N1 Co1 Cl1 100.0(4) . . ?
N4 Co1 Cl1 98.1(4) . . ?
N10 Co1 Cl1 100.0(4) . . ?
N7 Co1 Rh1 80.6(3) . . ?
N1 Co1 Rh1 82.8(3) . . ?
N4 Co1 Rh1 79.1(3) . . ?
N10 Co1 Rh1 80.2(3) . . ?
Cl1 Co1 Rh1 177.2(6) . . ?
N10 Rh2' N4 90.7(3) . . ?
N10 Rh2' N1 86.9(3) . . ?
N4 Rh2' N1 173.3(3) . . ?
N10 Rh2' N7 172.5(3) . . ?
N4 Rh2' N7 89.5(3) . . ?
N1 Rh2' N7 92.1(3) . . ?
N10 Rh2' Rh1 86.3(2) . . ?
N4 Rh2' Rh1 86.0(2) . . ?
N1 Rh2' Rh1 87.6(2) . . ?
N7 Rh2' Rh1 86.2(2) . . ?
N10 Rh2' Cl1 94.5(2) . . ?
N4 Rh2' Cl1 93.7(2) . . ?
N1 Rh2' Cl1 92.6(2) . . ?
N7 Rh2' Cl1 93.0(2) . . ?
Rh1 Rh2' Cl1 179.1(3) . . ?
N3 Co1' N12 90.9(4) . . ?
N3 Co1' N9 91.9(4) . . ?
N12 Co1' N9 160.0(3) . . ?
N3 Co1' N6 160.6(4) . . ?
N12 Co1' N6 87.4(4) . . ?
N9 Co1' N6 83.4(3) . . ?
N3 Co1' Cl2 101.8(3) . . ?
N12 Co1' Cl2 97.6(3) . . ?
N9 Co1' Cl2 101.3(3) . . ?
N6 Co1' Cl2 97.6(4) . . ?
N3 Co1' Rh1 82.5(3) . . ?
N12 Co1' Rh1 80.6(3) . . ?
N9 Co1' Rh1 80.1(3) . . ?
N6 Co1' Rh1 78.2(2) . . ?
Cl2 Co1' Rh1 175.5(4) . . ?
C1 N1 C5 118.2(4) . . ?
C1 N1 Rh2' 123.1(3) . . ?
C5 N1 Rh2' 118.6(3) . . ?
C1 N1 Co1 117.1(4) . . ?
C5 N1 Co1 124.5(4) . . ?
C5 N2 C6 121.6(4) . . ?
C5 N2 Rh1 120.5(3) . . ?
C6 N2 Rh1 117.4(3) . . ?
C10 N3 C6 118.0(4) . . ?
C10 N3 Co1' 116.1(4) . . ?
C6 N3 Co1' 125.5(3) . . ?
C10 N3 Rh2 122.3(3) . . ?
C6 N3 Rh2 119.0(3) . . ?
C11 N4 C15 117.7(4) . . ?
C11 N4 Rh2' 120.1(3) . . ?
C15 N4 Rh2' 122.1(3) . . ?
C11 N4 Co1 115.0(4) . . ?
C15 N4 Co1 127.4(4) . . ?
C16 N5 C15 124.9(4) . . ?
C16 N5 Rh1 116.9(3) . . ?
C15 N5 Rh1 118.2(3) . . ?
C20 N6 C16 120.3(4) . . ?
C20 N6 Rh2 119.1(3) . . ?
C16 N6 Rh2 120.2(3) . . ?
C20 N6 Co1' 114.1(3) . . ?
C16 N6 Co1' 125.4(3) . . ?
C21 N7 C25 117.3(4) . . ?
C21 N7 Co1 116.6(4) . . ?
C25 N7 Co1 126.0(4) . . ?
C21 N7 Rh2' 121.4(3) . . ?
C25 N7 Rh2' 120.7(3) . . ?
C26 N8 C25 123.5(4) . . ?
C26 N8 Rh1 118.8(3) . . ?
C25 N8 Rh1 117.5(3) . . ?
C26 N9 C30 118.0(4) . . ?
C26 N9 Rh2 120.4(3) . . ?
C30 N9 Rh2 121.5(3) . . ?
C26 N9 Co1' 127.2(3) . . ?
C30 N9 Co1' 114.7(3) . . ?
C31 N10 C35 118.6(4) . . ?
C31 N10 Rh2' 120.6(3) . . ?
C35 N10 Rh2' 120.6(3) . . ?
C31 N10 Co1 114.7(4) . . ?
C35 N10 Co1 126.6(3) . . ?
C36 N11 C35 123.3(4) . . ?
C36 N11 Rh1 118.9(3) . . ?
C35 N11 Rh1 117.8(3) . . ?
C40 N12 C36 117.8(4) . . ?
C40 N12 Co1' 117.9(3) . . ?
C36 N12 Co1' 124.3(4) . . ?
C40 N12 Rh2 122.6(3) . . ?
C36 N12 Rh2 119.5(3) . . ?
N1 C1 C2 124.7(4) . . ?
C1 C2 C3 117.0(4) . . ?
C4 C3 C2 119.6(4) . . ?
C3 C4 C5 122.1(4) . . ?
N2 C5 N1 116.4(4) . . ?
N2 C5 C4 125.3(4) . . ?
N1 C5 C4 118.2(4) . . ?
N3 C6 N2 115.6(4) . . ?
N3 C6 C7 119.5(4) . . ?
N2 C6 C7 124.6(4) . . ?
C8 C7 C6 121.8(5) . . ?
C7 C8 C9 118.4(5) . . ?
C10 C9 C8 118.1(4) . . ?
N3 C10 C9 124.2(5) . . ?
C12 C11 N4 123.4(4) . . ?
C11 C12 C13 118.5(4) . . ?
C14 C13 C12 119.6(4) . . ?
C13 C14 C15 120.3(4) . . ?
N4 C15 N5 114.7(4) . . ?
N4 C15 C14 120.4(4) . . ?
N5 C15 C14 124.8(4) . . ?
N5 C16 N6 116.4(4) . . ?
N5 C16 C17 125.8(4) . . ?
N6 C16 C17 117.7(4) . . ?
C18 C17 C16 121.0(4) . . ?
C17 C18 C19 119.9(5) . . ?
C20 C19 C18 117.9(4) . . ?
N6 C20 C19 122.9(4) . . ?
C22 C21 N7 124.6(4) . . ?
C21 C22 C23 117.9(4) . . ?
C24 C23 C22 119.8(4) . . ?
C23 C24 C25 120.1(4) . . ?
N7 C25 N8 115.0(4) . . ?
N7 C25 C24 120.2(4) . . ?
N8 C25 C24 124.6(4) . . ?
N9 C26 N8 116.1(4) . . ?
N9 C26 C27 120.2(4) . . ?
N8 C26 C27 123.6(4) . . ?
C28 C27 C26 120.2(4) . . ?
C27 C28 C29 119.1(4) . . ?
C30 C29 C28 118.5(4) . . ?
C29 C30 N9 124.0(4) . . ?
N10 C31 C32 123.3(4) . . ?
C31 C32 C33 117.7(4) . . ?
C34 C33 C32 120.6(4) . . ?
C33 C34 C35 119.6(4) . . ?
N11 C35 N10 115.6(4) . . ?
N11 C35 C34 123.9(4) . . ?
N10 C35 C34 120.2(4) . . ?
N11 C36 N12 115.3(4) . . ?
N11 C36 C37 125.7(4) . . ?
N12 C36 C37 118.8(4) . . ?
C38 C37 C36 121.0(4) . . ?
C37 C38 C39 120.2(4) . . ?
C40 C39 C38 117.0(4) . . ?
N12 C40 C39 125.1(4) . . ?
C42 O1 C43 112.9(4) . . ?
O1 C42 C41 108.8(4) . . ?
O1 C43 C44 108.4(4) . . ?

_refine_diff_density_max         1.121
_refine_diff_density_min         -1.722
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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 
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data_ic17214
_database_code_depnum_ccdc_archive 'CCDC 2033121'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48.50 H51 Cl2 F6 Ir N12 O2.50 P Rh2'
_chemical_formula_weight         1455.90

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Ir Ir -1.4442 7.9887 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   51.972(2)
_cell_length_b                   11.8446(5)
_cell_length_c                   18.1292(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.4130(10)
_cell_angle_gamma                90
_cell_volume                     10588.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6395
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.26

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-green
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_F_000             5728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.329
_shelx_estimated_absorpt_T_min   0.490
_shelx_estimated_absorpt_T_max   0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4901
_exptl_absorpt_correction_T_max  0.7320
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36617
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.768
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12175
_reflns_number_gt                9828
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0424P)²+50.5690P] 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         12175
_refine_ls_number_parameters     723
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.071
_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
Ir1 Ir 0.14621(6) 0.0242(3) 0.7376(2) 0.0185(3) Uani 0.5033(14) 1 d . . P A 1
Rh1 Rh 0.12207(19) 0.4021(9) 0.6599(6) 0.0191(3) Uani 0.5033(14) 1 d . . P A 1
Ir1' Ir 0.12504(9) 0.4025(5) 0.6601(3) 0.0191(3) Uani 0.4967(14) 1 d . . P A 2
Rh1' Rh 0.14251(14) 0.0249(7) 0.7394(5) 0.0185(3) Uani 0.4967(14) 1 d . . P A 2
Rh2 Rh 0.13252(2) 0.21474(3) 0.70652(2) 0.02556(10) Uani 1 1 d . . . . .
Cl1 Cl 0.11211(3) 0.59304(10) 0.61791(8) 0.0327(3) Uani 1 1 d . . . . .
Cl2 Cl 0.15647(3) -0.16620(10) 0.77918(8) 0.0353(3) Uani 1 1 d . . . . .
N1 N 0.16242(9) 0.4421(3) 0.7328(2) 0.0215(9) Uani 1 1 d . . . . .
N2 N 0.17252(9) 0.2509(3) 0.7358(2) 0.0267(10) Uani 1 1 d . . . . .
N3 N 0.18191(9) 0.0598(3) 0.7256(2) 0.0220(9) Uani 1 1 d . . . . .
N4 N 0.08644(9) 0.3355(4) 0.5929(2) 0.0261(9) Uani 1 1 d . . . . .
N5 N 0.09323(9) 0.1780(3) 0.6731(2) 0.0270(10) Uani 1 1 d . . . . .
N6 N 0.10521(9) 0.0109(3) 0.7434(2) 0.0253(9) Uani 1 1 d . . . . .
N7 N 0.10946(9) 0.4162(3) 0.7568(2) 0.0241(9) Uani 1 1 d . . . . .
N8 N 0.13254(9) 0.2524(3) 0.8121(2) 0.0256(10) Uani 1 1 d . . . . .
N9 N 0.15792(9) 0.0890(3) 0.8530(2) 0.0240(9) Uani 1 1 d . . . . .
N10 N 0.13881(9) 0.3650(3) 0.5708(2) 0.0223(9) Uani 1 1 d . . . . .
N11 N 0.13340(10) 0.1754(3) 0.5972(2) 0.0269(10) Uani 1 1 d . . . . .
N12 N 0.12903(9) -0.0149(3) 0.6228(2) 0.0243(9) Uani 1 1 d . . . . .
C1 C 0.16876(11) 0.5487(4) 0.7600(3) 0.0244(11) Uani 1 1 d . . . . .
H1 H 0.155694 0.606655 0.741024 0.029 Uiso 1 1 calc R U . . .
C2 C 0.19318(11) 0.5767(4) 0.8135(3) 0.0270(12) Uani 1 1 d . . . . .
H2 H 0.197176 0.652574 0.830324 0.032 Uiso 1 1 calc R U . . .
C3 C 0.21180(12) 0.4913(5) 0.8424(3) 0.0299(12) Uani 1 1 d . . . . .
H3 H 0.228651 0.508133 0.880536 0.036 Uiso 1 1 calc R U . . .
C4 C 0.20611(12) 0.3822(4) 0.8162(3) 0.0279(12) Uani 1 1 d . . . . .
H4 H 0.219004 0.323831 0.835638 0.034 Uiso 1 1 calc R U . . .
C5 C 0.18084(11) 0.3581(4) 0.7601(3) 0.0236(11) Uani 1 1 d . . . . .
C6 C 0.18987(11) 0.1704(4) 0.7245(3) 0.0253(11) Uani 1 1 d . . . . .
C7 C 0.21377(12) 0.1950(4) 0.7073(3) 0.0300(12) Uani 1 1 d . . . . .
H7 H 0.219285 0.271351 0.706592 0.036 Uiso 1 1 calc R U . . .
C8 C 0.22904(13) 0.1119(5) 0.6918(3) 0.0334(13) Uani 1 1 d . . . . .
H8 H 0.245002 0.130004 0.679382 0.040 Uiso 1 1 calc R U . . .
C9 C 0.22144(13) -0.0003(5) 0.6939(3) 0.0346(13) Uani 1 1 d . . . . .
H9 H 0.232239 -0.059808 0.684374 0.042 Uiso 1 1 calc R U . . .
C10 C 0.19806(12) -0.0224(4) 0.7099(3) 0.0304(13) Uani 1 1 d . . . . .
H10 H 0.192619 -0.098890 0.710254 0.036 Uiso 1 1 calc R U . . .
C11 C 0.07246(14) 0.3895(5) 0.5272(3) 0.0422(16) Uani 1 1 d . . . . .
H11 H 0.078781 0.461323 0.517265 0.051 Uiso 1 1 calc R U . . .
C12 C 0.04953(14) 0.3466(6) 0.4736(4) 0.0524(18) Uani 1 1 d . . . . .
H12 H 0.040131 0.388038 0.428272 0.063 Uiso 1 1 calc R U . . .
C13 C 0.04057(14) 0.2417(6) 0.4876(4) 0.0485(17) Uani 1 1 d . . . . .
H13 H 0.024870 0.209414 0.451582 0.058 Uiso 1 1 calc R U . . .
C14 C 0.05439(13) 0.1845(5) 0.5537(3) 0.0411(15) Uani 1 1 d . . . . .
H14 H 0.048433 0.111679 0.563156 0.049 Uiso 1 1 calc R U . . .
C15 C 0.07724(11) 0.2324(4) 0.6072(3) 0.0282(12) Uani 1 1 d . . . . .
C16 C 0.08551(12) 0.0860(4) 0.7074(3) 0.0280(12) Uani 1 1 d . . . . .
C17 C 0.05897(13) 0.0722(5) 0.7110(4) 0.0397(14) Uani 1 1 d . . . . .
H17 H 0.045351 0.126045 0.686997 0.048 Uiso 1 1 calc R U . . .
C18 C 0.05281(15) -0.0181(6) 0.7488(4) 0.0453(16) Uani 1 1 d . . . . .
H18 H 0.034899 -0.028006 0.750764 0.054 Uiso 1 1 calc R U . . .
C19 C 0.07298(14) -0.0956(5) 0.7846(3) 0.0396(15) Uani 1 1 d . . . . .
H19 H 0.068985 -0.160190 0.810071 0.048 Uiso 1 1 calc R U . . .
C20 C 0.09850(13) -0.0773(4) 0.7823(3) 0.0335(13) Uani 1 1 d . . . . .
H20 H 0.112395 -0.128312 0.809170 0.040 Uiso 1 1 calc R U . . .
C21 C 0.09176(14) 0.4994(5) 0.7574(4) 0.0397(15) Uani 1 1 d . . . . .
H21 H 0.087541 0.553003 0.716310 0.048 Uiso 1 1 calc R U . . .
C22 C 0.07960(15) 0.5107(6) 0.8134(4) 0.0501(18) Uani 1 1 d . . . . .
H22 H 0.067470 0.571305 0.811999 0.060 Uiso 1 1 calc R U . . .
C23 C 0.08536(15) 0.4320(6) 0.8721(4) 0.0486(17) Uani 1 1 d . . . . .
H23 H 0.076813 0.436871 0.911248 0.058 Uiso 1 1 calc R U . . .
C24 C 0.10325(13) 0.3474(5) 0.8744(3) 0.0354(13) Uani 1 1 d . . . . .
H24 H 0.107311 0.293622 0.915408 0.042 Uiso 1 1 calc R U . . .
C25 C 0.11562(12) 0.3393(4) 0.8169(3) 0.0286(12) Uani 1 1 d . . . . .
C26 C 0.14917(11) 0.1910(4) 0.8723(3) 0.0262(11) Uani 1 1 d . . . . .
C27 C 0.15862(12) 0.2282(5) 0.9496(3) 0.0342(13) Uani 1 1 d . . . . .
H27 H 0.152692 0.298972 0.962822 0.041 Uiso 1 1 calc R U . . .
C28 C 0.17607(13) 0.1650(5) 1.0057(3) 0.0392(15) Uani 1 1 d . . . . .
H28 H 0.181973 0.190389 1.058093 0.047 Uiso 1 1 calc R U . . .
C29 C 0.18521(13) 0.0631(5) 0.9861(3) 0.0356(14) Uani 1 1 d . . . . .
H29 H 0.197443 0.017665 1.024713 0.043 Uiso 1 1 calc R U . . .
C30 C 0.17621(12) 0.0289(5) 0.9096(3) 0.0316(13) Uani 1 1 d . . . . .
H30 H 0.183079 -0.039464 0.895824 0.038 Uiso 1 1 calc R U . . .
C31 C 0.14759(12) 0.4457(4) 0.5310(3) 0.0299(12) Uani 1 1 d . . . . .
H31 H 0.146157 0.522541 0.544159 0.036 Uiso 1 1 calc R U . . .
C32 C 0.15827(13) 0.4219(5) 0.4736(3) 0.0366(14) Uani 1 1 d . . . . .
H32 H 0.163575 0.480712 0.445867 0.044 Uiso 1 1 calc R U . . .
C33 C 0.16126(13) 0.3096(5) 0.4564(3) 0.0373(14) Uani 1 1 d . . . . .
H33 H 0.169315 0.290222 0.417787 0.045 Uiso 1 1 calc R U . . .
C34 C 0.15260(13) 0.2275(5) 0.4952(3) 0.0341(13) Uani 1 1 d . . . . .
H34 H 0.154347 0.150598 0.482674 0.041 Uiso 1 1 calc R U . . .
C35 C 0.14118(11) 0.2541(4) 0.5530(3) 0.0254(11) Uani 1 1 d . . . . .
C36 C 0.12481(11) 0.0695(4) 0.5687(3) 0.0249(11) Uani 1 1 d . . . . .
C37 C 0.11028(12) 0.0467(4) 0.4911(3) 0.0295(12) Uani 1 1 d . . . . .
H37 H 0.107680 0.104757 0.453313 0.035 Uiso 1 1 calc R U . . .
C38 C 0.09973(12) -0.0586(5) 0.4690(3) 0.0319(13) Uani 1 1 d . . . . .
H38 H 0.090001 -0.073922 0.416112 0.038 Uiso 1 1 calc R U . . .
C39 C 0.10342(12) -0.1430(4) 0.5249(3) 0.0321(13) Uani 1 1 d . . . . .
H39 H 0.095995 -0.216248 0.511065 0.039 Uiso 1 1 calc R U . . .
C40 C 0.11791(12) -0.1181(4) 0.5998(3) 0.0298(12) Uani 1 1 d . . . . .
H40 H 0.120386 -0.175621 0.637913 0.036 Uiso 1 1 calc R U . . .
P1 P 0.250000 0.250000 0.500000 0.0358(5) Uani 1 2 d S . P . .
F1 F 0.26772(9) 0.3511(4) 0.4846(3) 0.0644(12) Uani 1 1 d . . . . .
F2 F 0.22594(8) 0.3358(4) 0.4931(2) 0.0623(11) Uani 1 1 d . . . . .
F3 F 0.23824(9) 0.2265(3) 0.4092(2) 0.0604(11) Uani 1 1 d . . . . .
P2 P 0.000000 0.7144(2) 0.750000 0.0476(6) Uani 1 2 d S T P . .
F4 F 0.00277(18) 0.6183(7) 0.8094(5) 0.159(3) Uani 1 1 d . U . . .
F5 F 0.03069(15) 0.7095(6) 0.7793(4) 0.140(3) Uani 1 1 d . U . . .
F6 F -0.00265(15) 0.8104(6) 0.6910(4) 0.136(2) Uani 1 1 d . U . . .
O1 O 0.23290(11) 0.7392(4) 0.6220(3) 0.0662(15) Uani 1 1 d . . . . .
C41 C 0.23484(15) 0.6402(6) 0.6096(4) 0.0500(17) Uani 1 1 d . . . . .
C42 C 0.21696(19) 0.5524(8) 0.6265(5) 0.083(3) Uani 1 1 d . . . . .
H42A H 0.203735 0.588529 0.647303 0.125 Uiso 1 1 calc R U . . .
H42B H 0.227990 0.499009 0.664906 0.125 Uiso 1 1 calc R U . . .
H42C H 0.207382 0.511913 0.578576 0.125 Uiso 1 1 calc R U . . .
C43 C 0.25621(19) 0.5982(7) 0.5780(5) 0.077(3) Uani 1 1 d . . . . .
H43A H 0.270474 0.655363 0.586070 0.115 Uiso 1 1 calc R U . . .
H43B H 0.248228 0.583190 0.522252 0.115 Uiso 1 1 calc R U . . .
H43C H 0.264028 0.528423 0.604860 0.115 Uiso 1 1 calc R U . . .
O2 O 0.0005(2) 0.2299(10) 0.8737(7) 0.166(4) Uani 1 1 d D U . . .
C44 C 0.0204(3) 0.0600(12) 0.9148(9) 0.156(6) Uani 1 1 d D U . . .
H44A H 0.032263 -0.000373 0.907318 0.234 Uiso 0.5 1 calc R U P B 1
H44B H 0.028165 0.092260 0.966893 0.234 Uiso 0.5 1 calc R U P B 1
H44C H 0.002421 0.029056 0.909174 0.234 Uiso 0.5 1 calc R U P B 1
H44D H 0.036171 0.018399 0.947745 0.234 Uiso 0.5 1 calc R U P C 2
H44E H 0.004337 0.039658 0.929015 0.234 Uiso 0.5 1 calc R U P C 2
H44F H 0.017456 0.040627 0.860158 0.234 Uiso 0.5 1 calc R U P C 2
C45 C 0.0180(7) 0.1521(19) 0.8539(16) 0.167(10) Uani 0.5 1 d D U P D 1
H45A H 0.035821 0.186357 0.858729 0.201 Uiso 0.5 1 calc R U P D 1
H45B H 0.009835 0.122558 0.800467 0.201 Uiso 0.5 1 calc R U P D 1
C46 C -0.0048(7) 0.307(2) 0.8089(14) 0.176(13) Uani 0.5 1 d D U P D 1
H46A H -0.013895 0.268950 0.758802 0.211 Uiso 0.5 1 calc R U P D 1
H46B H 0.012033 0.343966 0.806482 0.211 Uiso 0.5 1 calc R U P D 1
C45' C 0.0257(4) 0.1884(14) 0.9265(14) 0.124(8) Uani 0.5 1 d D U P D 2
H45C H 0.028221 0.211722 0.980772 0.148 Uiso 0.5 1 calc R U P D 2
H45D H 0.041486 0.212701 0.911151 0.148 Uiso 0.5 1 calc R U P D 2
C46' C 0.0046(5) 0.3498(13) 0.880(2) 0.183(14) Uani 0.5 1 d D U P D 2
H46C H 0.018756 0.374457 0.857332 0.219 Uiso 0.5 1 calc R U P D 2
H46D H 0.009407 0.375971 0.934356 0.219 Uiso 0.5 1 calc R U P D 2
C47 C -0.0236(4) 0.3904(15) 0.8311(12) 0.210(8) Uani 1 1 d D U . . .
H47A H -0.029166 0.449622 0.791445 0.315 Uiso 0.5 1 calc R U P D 1
H47B H -0.039738 0.350301 0.834354 0.315 Uiso 0.5 1 calc R U P D 1
H47C H -0.014087 0.424515 0.881526 0.315 Uiso 0.5 1 calc R U P D 1
H47D H -0.023982 0.473081 0.829842 0.315 Uiso 0.5 1 calc R U P D 2
H47E H -0.027879 0.361219 0.777955 0.315 Uiso 0.5 1 calc R U P D 2
H47F H -0.037131 0.362716 0.854181 0.315 Uiso 0.5 1 calc R U P D 2
O3 O 0.0494(3) 0.3267(14) 0.9788(8) 0.127(6) Uani 0.5 1 d D U P E 1
C48 C 0.0382(5) 0.321(2) 1.0297(13) 0.121(8) Uani 0.5 1 d D U P E 1
C49 C 0.0260(8) 0.412(3) 1.068(2) 0.235(19) Uani 0.5 1 d D U P E 1
H49A H 0.018740 0.376770 1.106443 0.353 Uiso 0.5 1 calc R U P E 1
H49B H 0.040136 0.466408 1.094579 0.353 Uiso 0.5 1 calc R U P E 1
H49C H 0.011413 0.450890 1.028745 0.353 Uiso 0.5 1 calc R U P E 1
C50 C 0.0464(5) 0.228(2) 1.0890(14) 0.129(9) Uani 0.5 1 d D U P E 1
H50A H 0.035879 0.234284 1.125212 0.194 Uiso 0.5 1 calc R U P E 1
H50B H 0.042823 0.154911 1.062608 0.194 Uiso 0.5 1 calc R U P E 1
H50C H 0.065743 0.234828 1.117705 0.194 Uiso 0.5 1 calc R U P E 1


_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
Ir1 N3 1.980(5) . ?
Ir1 N12 2.042(6) . ?
Ir1 N9 2.130(6) . ?
Ir1 N6 2.172(5) . ?
Ir1 Rh2 2.380(4) . ?
Ir1 Cl2 2.384(4) . ?
Rh1 N4 2.027(11) . ?
Rh1 N7 2.066(11) . ?
Rh1 N10 2.109(11) . ?
Rh1 N1 2.149(10) . ?
Rh1 Rh2 2.375(11) . ?
Rh1 Cl1 2.391(11) . ?
Ir1' N10 2.015(6) . ?
Ir1' N1 2.028(6) . ?
Ir1' N4 2.144(7) . ?
Ir1' N7 2.157(6) . ?
Ir1' Rh2 2.366(5) . ?
Ir1' Cl1 2.409(6) . ?
Rh1' N6 1.969(8) . ?
Rh1' N12 2.061(9) . ?
Rh1' N9 2.102(9) . ?
Rh1' N3 2.179(8) . ?
Rh1' Rh2 2.342(8) . ?
Rh1' Cl2 2.417(9) . ?
Rh2 N8 1.965(4) . ?
Rh2 N5 1.986(5) . ?
Rh2 N2 2.022(5) . ?
Rh2 N11 2.050(4) . ?
N1 C1 1.358(6) . ?
N1 C5 1.361(6) . ?
N2 C5 1.368(6) . ?
N2 C6 1.371(6) . ?
N3 C10 1.373(6) . ?
N3 C6 1.377(6) . ?
N4 C11 1.344(7) . ?
N4 C15 1.366(7) . ?
N5 C16 1.376(6) . ?
N5 C15 1.380(7) . ?
N6 C16 1.358(7) . ?
N6 C20 1.366(6) . ?
N7 C21 1.350(7) . ?
N7 C25 1.378(6) . ?
N8 C26 1.368(7) . ?
N8 C25 1.375(7) . ?
N9 C30 1.358(7) . ?
N9 C26 1.375(6) . ?
N10 C31 1.360(6) . ?
N10 C35 1.367(6) . ?
N11 C35 1.372(6) . ?
N11 C36 1.376(6) . ?
N12 C40 1.360(6) . ?
N12 C36 1.368(6) . ?
C1 C2 1.373(8) . ?
C2 C3 1.383(8) . ?
C3 C4 1.376(7) . ?
C4 C5 1.413(7) . ?
C6 C7 1.404(8) . ?
C7 C8 1.349(7) . ?
C8 C9 1.390(8) . ?
C9 C10 1.361(8) . ?
C11 C12 1.375(9) . ?
C12 C13 1.378(9) . ?
C13 C14 1.366(9) . ?
C14 C15 1.395(8) . ?
C16 C17 1.411(8) . ?
C17 C18 1.362(8) . ?
C18 C19 1.390(9) . ?
C19 C20 1.357(9) . ?
C21 C22 1.363(8) . ?
C22 C23 1.374(9) . ?
C23 C24 1.359(8) . ?
C24 C25 1.390(7) . ?
C26 C27 1.400(7) . ?
C27 C28 1.355(8) . ?
C28 C29 1.383(8) . ?
C29 C30 1.378(7) . ?
C31 C32 1.355(8) . ?
C32 C33 1.387(8) . ?
C33 C34 1.357(7) . ?
C34 C35 1.395(7) . ?
C36 C37 1.397(7) . ?
C37 C38 1.371(7) . ?
C38 C39 1.393(7) . ?
C39 C40 1.361(7) . ?
P1 F2 1.585(4) 7_556 ?
P1 F2 1.585(4) . ?
P1 F1 1.588(4) 7_556 ?
P1 F1 1.588(4) . ?
P1 F3 1.589(4) . ?
P1 F3 1.589(4) 7_556 ?
P2 F5 1.515(7) 2_556 ?
P2 F5 1.515(7) . ?
P2 F6 1.536(6) . ?
P2 F6 1.536(6) 2_556 ?
P2 F4 1.543(7) . ?
P2 F4 1.543(7) 2_556 ?
O1 C41 1.205(8) . ?
C41 C43 1.487(10) . ?
C41 C42 1.490(11) . ?
O2 C45 1.418(10) . ?
O2 C46' 1.435(10) . ?
O2 C45' 1.441(10) . ?
O2 C46 1.444(10) . ?
C44 C45 1.528(10) . ?
C44 C45' 1.548(10) . ?
C46 C47 1.533(10) . ?
C46' C47 1.533(10) . ?
O3 C48 1.240(10) . ?
C48 C50 1.504(10) . ?
C48 C49 1.523(10) . ?

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
N3 Ir1 N12 93.4(2) . . ?
N3 Ir1 N9 92.5(2) . . ?
N12 Ir1 N9 168.7(3) . . ?
N3 Ir1 N6 171.2(3) . . ?
N12 Ir1 N6 85.0(2) . . ?
N9 Ir1 N6 87.63(19) . . ?
N3 Ir1 Rh2 89.57(18) . . ?
N12 Ir1 Rh2 88.39(18) . . ?
N9 Ir1 Rh2 82.06(17) . . ?
N6 Ir1 Rh2 81.70(16) . . ?
N3 Ir1 Cl2 96.45(18) . . ?
N12 Ir1 Cl2 95.19(19) . . ?
N9 Ir1 Cl2 93.67(18) . . ?
N6 Ir1 Cl2 92.35(18) . . ?
Rh2 Ir1 Cl2 172.79(15) . . ?
N4 Rh1 N7 93.8(4) . . ?
N4 Rh1 N10 88.8(5) . . ?
N7 Rh1 N10 170.5(6) . . ?
N4 Rh1 N1 169.7(6) . . ?
N7 Rh1 N1 88.2(4) . . ?
N10 Rh1 N1 87.6(4) . . ?
N4 Rh1 Rh2 85.0(4) . . ?
N7 Rh1 Rh2 82.6(4) . . ?
N10 Rh1 Rh2 88.5(4) . . ?
N1 Rh1 Rh2 85.3(4) . . ?
N4 Rh1 Cl1 96.5(4) . . ?
N7 Rh1 Cl1 95.7(4) . . ?
N10 Rh1 Cl1 93.1(4) . . ?
N1 Rh1 Cl1 93.3(4) . . ?
Rh2 Rh1 Cl1 177.9(5) . . ?
N10 Ir1' N1 93.6(2) . . ?
N10 Ir1' N4 88.1(3) . . ?
N1 Ir1' N4 170.9(3) . . ?
N10 Ir1' N7 171.5(3) . . ?
N1 Ir1' N7 89.0(3) . . ?
N4 Ir1' N7 88.0(2) . . ?
N10 Ir1' Rh2 91.0(2) . . ?
N1 Ir1' Rh2 88.3(2) . . ?
N4 Ir1' Rh2 82.7(2) . . ?
N7 Ir1' Rh2 81.0(2) . . ?
N10 Ir1' Cl1 94.9(2) . . ?
N1 Ir1' Cl1 96.0(2) . . ?
N4 Ir1' Cl1 92.8(2) . . ?
N7 Ir1' Cl1 92.8(2) . . ?
Rh2 Ir1' Cl1 172.4(2) . . ?
N6 Rh1' N12 89.9(4) . . ?
N6 Rh1' N9 94.0(3) . . ?
N12 Rh1' N9 171.4(5) . . ?
N6 Rh1' N3 172.6(5) . . ?
N12 Rh1' N3 87.3(3) . . ?
N9 Rh1' N3 87.9(3) . . ?
N6 Rh1' Rh2 87.1(3) . . ?
N12 Rh1' Rh2 89.0(3) . . ?
N9 Rh1' Rh2 83.6(3) . . ?
N3 Rh1' Rh2 86.0(3) . . ?
N6 Rh1' Cl2 96.7(3) . . ?
N12 Rh1' Cl2 93.7(3) . . ?
N9 Rh1' Cl2 93.4(3) . . ?
N3 Rh1' Cl2 90.4(3) . . ?
Rh2 Rh1' Cl2 175.4(4) . . ?
N8 Rh2 N5 91.80(18) . . ?
N8 Rh2 N2 90.68(18) . . ?
N5 Rh2 N2 177.52(17) . . ?
N8 Rh2 N11 178.75(19) . . ?
N5 Rh2 N11 89.42(18) . . ?
N2 Rh2 N11 88.10(18) . . ?
N8 Rh2 Rh1' 92.2(2) . . ?
N5 Rh2 Rh1' 89.5(2) . . ?
N2 Rh2 Rh1' 90.6(2) . . ?
N11 Rh2 Rh1' 87.5(2) . . ?
N8 Rh2 Ir1' 94.74(18) . . ?
N5 Rh2 Ir1' 93.44(16) . . ?
N2 Rh2 Ir1' 86.21(16) . . ?
N11 Rh2 Ir1' 85.48(17) . . ?
Rh1' Rh2 Ir1' 172.4(2) . . ?
N8 Rh2 Rh1 93.7(3) . . ?
N5 Rh2 Rh1 89.9(3) . . ?
N2 Rh2 Rh1 89.8(3) . . ?
N11 Rh2 Rh1 86.6(3) . . ?
N8 Rh2 Ir1 94.40(15) . . ?
N5 Rh2 Ir1 93.78(14) . . ?
N2 Rh2 Ir1 86.17(14) . . ?
N11 Rh2 Ir1 85.22(14) . . ?
Rh1 Rh2 Ir1 171.0(3) . . ?
C1 N1 C5 119.1(4) . . ?
C1 N1 Ir1' 121.6(4) . . ?
C5 N1 Ir1' 119.1(4) . . ?
C1 N1 Rh1 120.4(5) . . ?
C5 N1 Rh1 120.0(4) . . ?
C5 N2 C6 122.5(5) . . ?
C5 N2 Rh2 118.4(3) . . ?
C6 N2 Rh2 118.9(3) . . ?
C10 N3 C6 117.7(5) . . ?
C10 N3 Ir1 121.8(4) . . ?
C6 N3 Ir1 120.1(4) . . ?
C10 N3 Rh1' 123.2(4) . . ?
C6 N3 Rh1' 118.7(4) . . ?
C11 N4 C15 118.0(5) . . ?
C11 N4 Rh1 118.8(5) . . ?
C15 N4 Rh1 122.8(5) . . ?
C11 N4 Ir1' 118.3(4) . . ?
C15 N4 Ir1' 122.9(4) . . ?
C16 N5 C15 125.4(5) . . ?
C16 N5 Rh2 117.0(4) . . ?
C15 N5 Rh2 116.2(3) . . ?
C16 N6 C20 118.2(5) . . ?
C16 N6 Rh1' 121.9(4) . . ?
C20 N6 Rh1' 119.9(5) . . ?
C16 N6 Ir1 122.1(4) . . ?
C20 N6 Ir1 119.7(4) . . ?
C21 N7 C25 117.7(4) . . ?
C21 N7 Rh1 117.7(5) . . ?
C25 N7 Rh1 124.2(5) . . ?
C21 N7 Ir1' 119.5(4) . . ?
C25 N7 Ir1' 122.7(4) . . ?
C26 N8 C25 127.0(4) . . ?
C26 N8 Rh2 117.6(3) . . ?
C25 N8 Rh2 115.4(3) . . ?
C30 N9 C26 118.5(4) . . ?
C30 N9 Rh1' 120.7(4) . . ?
C26 N9 Rh1' 120.8(4) . . ?
C30 N9 Ir1 117.9(4) . . ?
C26 N9 Ir1 123.5(3) . . ?
C31 N10 C35 118.6(4) . . ?
C31 N10 Ir1' 122.3(4) . . ?
C35 N10 Ir1' 118.9(4) . . ?
C31 N10 Rh1 123.3(5) . . ?
C35 N10 Rh1 118.1(4) . . ?
C35 N11 C36 121.4(4) . . ?
C35 N11 Rh2 120.7(3) . . ?
C36 N11 Rh2 117.8(3) . . ?
C40 N12 C36 118.7(4) . . ?
C40 N12 Ir1 121.5(3) . . ?
C36 N12 Ir1 119.0(3) . . ?
C40 N12 Rh1' 119.6(4) . . ?
C36 N12 Rh1' 119.5(4) . . ?
N1 C1 C2 123.1(5) . . ?
C1 C2 C3 118.1(5) . . ?
C4 C3 C2 120.5(5) . . ?
C3 C4 C5 119.2(5) . . ?
N1 C5 N2 116.5(5) . . ?
N1 C5 C4 120.1(4) . . ?
N2 C5 C4 123.1(5) . . ?
N2 C6 N3 116.4(5) . . ?
N2 C6 C7 124.0(5) . . ?
N3 C6 C7 119.5(5) . . ?
C8 C7 C6 121.0(5) . . ?
C7 C8 C9 120.1(6) . . ?
C10 C9 C8 118.0(5) . . ?
C9 C10 N3 123.6(5) . . ?
N4 C11 C12 123.7(6) . . ?
C11 C12 C13 118.1(6) . . ?
C14 C13 C12 119.6(6) . . ?
C13 C14 C15 120.3(6) . . ?
N4 C15 N5 115.5(5) . . ?
N4 C15 C14 120.2(5) . . ?
N5 C15 C14 124.0(5) . . ?
N6 C16 N5 116.9(5) . . ?
N6 C16 C17 120.1(5) . . ?
N5 C16 C17 122.8(5) . . ?
C18 C17 C16 120.2(6) . . ?
C17 C18 C19 119.4(6) . . ?
C20 C19 C18 118.7(5) . . ?
C19 C20 N6 123.4(6) . . ?
N7 C21 C22 123.7(6) . . ?
C21 C22 C23 118.1(6) . . ?
C24 C23 C22 120.3(6) . . ?
C23 C24 C25 120.1(5) . . ?
N8 C25 N7 115.9(4) . . ?
N8 C25 C24 123.8(5) . . ?
N7 C25 C24 120.0(5) . . ?
N8 C26 N9 116.1(4) . . ?
N8 C26 C27 124.4(5) . . ?
N9 C26 C27 119.4(5) . . ?
C28 C27 C26 121.2(5) . . ?
C27 C28 C29 119.5(5) . . ?
C30 C29 C28 118.7(5) . . ?
N9 C30 C29 122.7(5) . . ?
C32 C31 N10 123.3(5) . . ?
C31 C32 C33 118.4(5) . . ?
C34 C33 C32 119.4(5) . . ?
C33 C34 C35 121.1(5) . . ?
N10 C35 N11 116.7(4) . . ?
N10 C35 C34 119.1(4) . . ?
N11 C35 C34 124.1(5) . . ?
N12 C36 N11 115.9(4) . . ?
N12 C36 C37 119.6(4) . . ?
N11 C36 C37 124.2(5) . . ?
C38 C37 C36 120.6(5) . . ?
C37 C38 C39 119.4(5) . . ?
C40 C39 C38 118.4(5) . . ?
N12 C40 C39 123.3(5) . . ?
F2 P1 F2 180.0(2) 7_556 . ?
F2 P1 F1 89.4(2) 7_556 7_556 ?
F2 P1 F1 90.6(2) . 7_556 ?
F2 P1 F1 90.6(2) 7_556 . ?
F2 P1 F1 89.4(2) . . ?
F1 P1 F1 180.0(3) 7_556 . ?
F2 P1 F3 90.3(2) 7_556 . ?
F2 P1 F3 89.7(2) . . ?
F1 P1 F3 89.7(2) 7_556 . ?
F1 P1 F3 90.3(2) . . ?
F2 P1 F3 89.7(2) 7_556 7_556 ?
F2 P1 F3 90.3(2) . 7_556 ?
F1 P1 F3 90.3(2) 7_556 7_556 ?
F1 P1 F3 89.7(2) . 7_556 ?
F3 P1 F3 180.0 . 7_556 ?
F5 P2 F5 175.5(6) 2_556 . ?
F5 P2 F6 86.1(4) 2_556 . ?
F5 P2 F6 97.2(4) . . ?
F5 P2 F6 97.2(4) 2_556 2_556 ?
F5 P2 F6 86.1(4) . 2_556 ?
F6 P2 F6 84.6(6) . 2_556 ?
F5 P2 F4 94.1(4) 2_556 . ?
F5 P2 F4 82.6(4) . . ?
F6 P2 F4 179.8(5) . . ?
F6 P2 F4 95.3(4) 2_556 . ?
F5 P2 F4 82.6(4) 2_556 2_556 ?
F5 P2 F4 94.1(4) . 2_556 ?
F6 P2 F4 95.3(4) . 2_556 ?
F6 P2 F4 179.8(5) 2_556 2_556 ?
F4 P2 F4 84.8(7) . 2_556 ?
O1 C41 C43 121.0(7) . . ?
O1 C41 C42 123.1(8) . . ?
C43 C41 C42 115.9(7) . . ?
C46' O2 C45' 101.9(13) . . ?
C45 O2 C46 100.2(13) . . ?
O2 C45 C44 101.2(12) . . ?
O2 C46 C47 99.6(14) . . ?
O2 C45' C44 99.3(12) . . ?
O2 C46' C47 100.0(14) . . ?
O3 C48 C50 118(2) . . ?
O3 C48 C49 132(3) . . ?
C50 C48 C49 105(2) . . ?

_refine_diff_density_max         1.651
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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_ic17234
_database_code_depnum_ccdc_archive 'CCDC 2033117'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan Univerisity
Taiwan
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Cl2 N12 O Rh2 Ru'
_chemical_formula_weight         1132.68

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'
Ru Ru -1.2594 0.8363 '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                   16.0136(8)
_cell_length_b                   15.7306(7)
_cell_length_c                   16.9756(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.7610(11)
_cell_angle_gamma                90
_cell_volume                     4226.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5182
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      24.62

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brwon
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             2264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.304
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8000
_exptl_absorpt_correction_T_max  0.8920
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32228
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.775
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9680
_reflns_number_gt                7772
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0331P)²+3.8517P] 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         9680
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.006
_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 0.6500(7) 0.0843(8) 0.8288(7) 0.01968(19) Uani 0.706(19) 1 d . . P A 1
Ru1 Ru 0.8564(3) -0.0424(3) 0.6995(2) 0.0153(3) Uani 0.706(19) 1 d . . P A 1
Rh1' Rh 0.8647(5) -0.0502(5) 0.6921(5) 0.0153(3) Uani 0.294(19) 1 d . . P A 2
Ru1' Ru 0.6504(18) 0.0827(19) 0.8283(17) 0.01968(19) Uani 0.294(19) 1 d . . P A
2
Rh2 Rh 0.75341(2) 0.02379(2) 0.75946(2) 0.02007(9) Uani 1 1 d . . . . .
Cl1 Cl 0.54224(7) 0.15889(7) 0.89298(7) 0.0287(2) Uani 1 1 d . . . . .
Cl2 Cl 0.96810(7) -0.11230(7) 0.62505(7) 0.0283(2) Uani 1 1 d . . . . .
N1 N 0.7395(2) 0.0760(2) 0.93085(19) 0.0185(7) Uani 1 1 d . . . . .
N2 N 0.8115(2) -0.0237(2) 0.86533(19) 0.0194(7) Uani 1 1 d . . . . .
N3 N 0.8859(2) -0.1203(2) 0.79871(19) 0.0183(7) Uani 1 1 d . . . . .
N4 N 0.5759(2) 0.0814(2) 0.71575(19) 0.0180(7) Uani 1 1 d . . . . .
N5 N 0.6953(2) 0.0710(2) 0.65536(19) 0.0187(7) Uani 1 1 d . . . . .
N6 N 0.8205(2) 0.0449(2) 0.60542(19) 0.0181(7) Uani 1 1 d . . . . .
N7 N 0.6074(2) -0.0383(2) 0.84309(19) 0.0166(7) Uani 1 1 d . . . . .
N8 N 0.6810(2) -0.0830(2) 0.74266(19) 0.0185(7) Uani 1 1 d . . . . .
N9 N 0.7609(2) -0.1250(2) 0.64563(18) 0.0166(7) Uani 1 1 d . . . . .
N10 N 0.7048(2) 0.2008(2) 0.79885(19) 0.0177(7) Uani 1 1 d . . . . .
N11 N 0.8262(2) 0.1285(2) 0.77836(19) 0.0182(7) Uani 1 1 d . . . . .
N12 N 0.9406(2) 0.0462(2) 0.75701(19) 0.0185(7) Uani 1 1 d . . . . .
C1 C 0.7371(3) 0.1286(3) 0.9923(3) 0.0284(10) Uani 1 1 d . . . . .
H1 H 0.688064 0.162662 0.991944 0.034 Uiso 1 1 calc R U . . .
C2 C 0.8007(3) 0.1369(3) 1.0560(3) 0.0344(11) Uani 1 1 d . . . . .
H2 H 0.795534 0.174885 1.098455 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8730(3) 0.0879(3) 1.0561(3) 0.0340(11) Uani 1 1 d . . . . .
H3 H 0.919175 0.093218 1.098094 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8768(3) 0.0323(3) 0.9957(3) 0.0288(10) Uani 1 1 d . . . . .
H4 H 0.925469 -0.002307 0.996378 0.035 Uiso 1 1 calc R U . . .
C5 C 0.8091(3) 0.0252(3) 0.9314(2) 0.0202(9) Uani 1 1 d . . . . .
C6 C 0.8590(2) -0.0970(3) 0.8680(2) 0.0198(8) Uani 1 1 d . . . . .
C7 C 0.8772(3) -0.1492(3) 0.9356(2) 0.0282(10) Uani 1 1 d . . . . .
H7 H 0.855738 -0.134609 0.982962 0.034 Uiso 1 1 calc R U . . .
C8 C 0.9250(3) -0.2204(3) 0.9340(3) 0.0319(11) Uani 1 1 d . . . . .
H8 H 0.938627 -0.254509 0.980395 0.038 Uiso 1 1 calc R U . . .
C9 C 0.9538(3) -0.2424(3) 0.8636(3) 0.0312(10) Uani 1 1 d . . . . .
H9 H 0.987799 -0.291484 0.860987 0.037 Uiso 1 1 calc R U . . .
C10 C 0.9319(3) -0.1919(3) 0.7983(3) 0.0243(9) Uani 1 1 d . . . . .
H10 H 0.950267 -0.208235 0.749821 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4918(3) 0.0747(3) 0.7119(3) 0.0253(9) Uani 1 1 d . . . . .
H11 H 0.469146 0.073522 0.760488 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4369(3) 0.0694(3) 0.6420(3) 0.0302(10) Uani 1 1 d . . . . .
H12 H 0.377895 0.063223 0.642016 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4696(3) 0.0731(3) 0.5718(3) 0.0308(10) Uani 1 1 d . . . . .
H13 H 0.432980 0.073045 0.522139 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5548(3) 0.0770(3) 0.5739(3) 0.0263(10) Uani 1 1 d . . . . .
H14 H 0.577449 0.078566 0.525395 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6097(3) 0.0787(2) 0.6466(2) 0.0180(8) Uani 1 1 d . . . . .
C16 C 0.7447(3) 0.0864(2) 0.5977(2) 0.0186(8) Uani 1 1 d . . . . .
C17 C 0.7252(3) 0.1465(3) 0.5365(3) 0.0246(9) Uani 1 1 d . . . . .
H17 H 0.672921 0.176167 0.531299 0.029 Uiso 1 1 calc R U . . .
C18 C 0.7806(3) 0.1630(3) 0.4842(3) 0.0286(10) Uani 1 1 d . . . . .
H18 H 0.766457 0.202821 0.442174 0.034 Uiso 1 1 calc R U . . .
C19 C 0.8569(3) 0.1211(3) 0.4934(3) 0.0298(10) Uani 1 1 d . . . . .
H19 H 0.896610 0.131839 0.458307 0.036 Uiso 1 1 calc R U . . .
C20 C 0.8745(3) 0.0637(3) 0.5541(2) 0.0244(9) Uani 1 1 d . . . . .
H20 H 0.927514 0.035401 0.560486 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5571(3) -0.0546(3) 0.8991(2) 0.0233(9) Uani 1 1 d . . . . .
H21 H 0.545880 -0.009848 0.933587 0.028 Uiso 1 1 calc R U . . .
C22 C 0.5219(3) -0.1330(3) 0.9079(2) 0.0265(10) Uani 1 1 d . . . . .
H22 H 0.485229 -0.142036 0.946106 0.032 Uiso 1 1 calc R U . . .
C23 C 0.5415(3) -0.1982(3) 0.8596(3) 0.0271(10) Uani 1 1 d . . . . .
H23 H 0.518048 -0.253103 0.864396 0.033 Uiso 1 1 calc R U . . .
C24 C 0.5942(3) -0.1844(3) 0.8052(2) 0.0230(9) Uani 1 1 d . . . . .
H24 H 0.609124 -0.230237 0.773707 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6267(2) -0.1031(3) 0.7953(2) 0.0173(8) Uani 1 1 d . . . . .
C26 C 0.6858(3) -0.1289(2) 0.6746(2) 0.0179(8) Uani 1 1 d . . . . .
C27 C 0.6174(3) -0.1743(3) 0.6323(2) 0.0241(9) Uani 1 1 d . . . . .
H27 H 0.564950 -0.176334 0.651867 0.029 Uiso 1 1 calc R U . . .
C28 C 0.6266(3) -0.2153(3) 0.5635(2) 0.0262(10) Uani 1 1 d . . . . .
H28 H 0.580558 -0.246167 0.535083 0.031 Uiso 1 1 calc R U . . .
C29 C 0.7032(3) -0.2120(3) 0.5350(3) 0.0281(10) Uani 1 1 d . . . . .
H29 H 0.711221 -0.241547 0.487856 0.034 Uiso 1 1 calc R U . . .
C30 C 0.7669(3) -0.1649(3) 0.5767(2) 0.0225(9) Uani 1 1 d . . . . .
H30 H 0.818420 -0.160205 0.555792 0.027 Uiso 1 1 calc R U . . .
C31 C 0.6585(3) 0.2726(3) 0.7928(2) 0.0244(9) Uani 1 1 d . . . . .
H31 H 0.601307 0.269120 0.801272 0.029 Uiso 1 1 calc R U . . .
C32 C 0.6893(3) 0.3504(3) 0.7752(3) 0.0311(10) Uani 1 1 d . . . . .
H32 H 0.654096 0.399341 0.771012 0.037 Uiso 1 1 calc R U . . .
C33 C 0.7727(3) 0.3561(3) 0.7636(3) 0.0292(10) Uani 1 1 d . . . . .
H33 H 0.796539 0.409579 0.753673 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8204(3) 0.2838(3) 0.7666(2) 0.0229(9) Uani 1 1 d . . . . .
H34 H 0.877394 0.286966 0.757343 0.027 Uiso 1 1 calc R U . . .
C35 C 0.7860(3) 0.2045(3) 0.7832(2) 0.0182(8) Uani 1 1 d . . . . .
C36 C 0.9112(2) 0.1173(3) 0.7902(2) 0.0198(9) Uani 1 1 d . . . . .
C37 C 0.9688(3) 0.1706(3) 0.8384(2) 0.0202(9) Uani 1 1 d . . . . .
H37 H 0.948752 0.218736 0.863604 0.024 Uiso 1 1 calc R U . . .
C38 C 1.0532(3) 0.1531(3) 0.8490(2) 0.0248(9) Uani 1 1 d . . . . .
H38 H 1.092095 0.189816 0.880295 0.030 Uiso 1 1 calc R U . . .
C39 C 1.0816(3) 0.0819(3) 0.8140(3) 0.0291(10) Uani 1 1 d . . . . .
H39 H 1.140182 0.069194 0.820314 0.035 Uiso 1 1 calc R U . . .
C40 C 1.0240(3) 0.0300(3) 0.7702(3) 0.0244(9) Uani 1 1 d . . . . .
H40 H 1.043835 -0.020089 0.747898 0.029 Uiso 1 1 calc R U . . .
O1 O 0.73532(19) 0.5678(2) 0.75247(19) 0.0318(7) Uani 1 1 d . . . . .
C41 C 0.6700(3) 0.5520(3) 0.6183(3) 0.0430(13) Uani 1 1 d . . . . .
H41A H 0.720487 0.526094 0.602362 0.065 Uiso 1 1 calc R U . . .
H41B H 0.638174 0.581947 0.572669 0.065 Uiso 1 1 calc R U . . .
H41C H 0.634403 0.507607 0.636388 0.065 Uiso 1 1 calc R U . . .
C42 C 0.6959(3) 0.6142(3) 0.6851(3) 0.0330(11) Uani 1 1 d . . . . .
H42A H 0.735729 0.656617 0.668948 0.040 Uiso 1 1 calc R U . . .
H42B H 0.645711 0.644669 0.698280 0.040 Uiso 1 1 calc R U . . .
C43 C 0.7736(3) 0.6223(3) 0.8146(3) 0.0351(11) Uani 1 1 d . . . . .
H43A H 0.730118 0.658232 0.833899 0.042 Uiso 1 1 calc R U . . .
H43B H 0.815267 0.660006 0.794661 0.042 Uiso 1 1 calc R U . . .
C44 C 0.8164(3) 0.5678(3) 0.8808(3) 0.0391(12) Uani 1 1 d . . . . .
H44A H 0.774585 0.531209 0.900393 0.059 Uiso 1 1 calc R U . . .
H44B H 0.843577 0.604042 0.924265 0.059 Uiso 1 1 calc R U . . .
H44C H 0.859263 0.532562 0.861052 0.059 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
Rh1 N7 2.072(12) . ?
Rh1 N1 2.077(11) . ?
Rh1 N4 2.097(11) . ?
Rh1 N10 2.128(13) . ?
Rh1 Rh2 2.372(12) . ?
Rh1 Cl1 2.473(12) . ?
Ru1 N12 2.078(5) . ?
Ru1 N3 2.079(5) . ?
Ru1 N9 2.106(5) . ?
Ru1 N6 2.118(5) . ?
Ru1 Rh2 2.313(5) . ?
Ru1 Cl2 2.587(5) . ?
Rh1' N9 2.090(9) . ?
Rh1' N3 2.102(9) . ?
Rh1' N12 2.141(9) . ?
Rh1' N6 2.141(9) . ?
Rh1' Cl2 2.360(6) . ?
Rh1' Rh2 2.540(6) . ?
Ru1' N7 2.05(3) . ?
Ru1' N1 2.08(3) . ?
Ru1' N4 2.09(3) . ?
Ru1' N10 2.14(3) . ?
Ru1' Rh2 2.35(3) . ?
Ru1' Cl1 2.49(3) . ?
Rh2 N5 2.010(3) . ?
Rh2 N11 2.015(3) . ?
Rh2 N2 2.036(3) . ?
Rh2 N8 2.036(3) . ?
N1 C1 1.337(5) . ?
N1 C5 1.371(5) . ?
N2 C5 1.365(5) . ?
N2 C6 1.378(5) . ?
N3 C10 1.347(5) . ?
N3 C6 1.363(5) . ?
N4 C11 1.343(5) . ?
N4 C15 1.366(5) . ?
N5 C15 1.362(5) . ?
N5 C16 1.371(5) . ?
N6 C20 1.350(5) . ?
N6 C16 1.367(5) . ?
N7 C21 1.361(5) . ?
N7 C25 1.367(5) . ?
N8 C25 1.375(5) . ?
N8 C26 1.375(5) . ?
N9 C30 1.344(5) . ?
N9 C26 1.368(5) . ?
N10 C31 1.347(5) . ?
N10 C35 1.366(5) . ?
N11 C36 1.356(5) . ?
N11 C35 1.367(5) . ?
N12 C40 1.345(5) . ?
N12 C36 1.368(5) . ?
C1 C2 1.373(6) . ?
C2 C3 1.390(7) . ?
C3 C4 1.355(6) . ?
C4 C5 1.421(6) . ?
C6 C7 1.405(6) . ?
C7 C8 1.359(6) . ?
C8 C9 1.388(6) . ?
C9 C10 1.366(6) . ?
C11 C12 1.367(6) . ?
C12 C13 1.375(6) . ?
C13 C14 1.361(6) . ?
C14 C15 1.401(6) . ?
C16 C17 1.404(5) . ?
C17 C18 1.373(6) . ?
C18 C19 1.377(6) . ?
C19 C20 1.367(6) . ?
C21 C22 1.374(6) . ?
C22 C23 1.378(6) . ?
C23 C24 1.361(6) . ?
C24 C25 1.400(6) . ?
C26 C27 1.408(6) . ?
C27 C28 1.362(6) . ?
C28 C29 1.387(6) . ?
C29 C30 1.368(6) . ?
C31 C32 1.369(6) . ?
C32 C33 1.383(6) . ?
C33 C34 1.367(6) . ?
C34 C35 1.409(5) . ?
C36 C37 1.412(6) . ?
C37 C38 1.363(6) . ?
C38 C39 1.377(6) . ?
C39 C40 1.364(6) . ?
O1 C42 1.421(5) . ?
O1 C43 1.424(5) . ?
C41 C42 1.508(7) . ?
C43 C44 1.494(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
N7 Rh1 N1 92.4(5) . . ?
N7 Rh1 N4 86.4(4) . . ?
N1 Rh1 N4 169.7(7) . . ?
N7 Rh1 N10 170.1(7) . . ?
N1 Rh1 N10 89.8(5) . . ?
N4 Rh1 N10 89.8(5) . . ?
N7 Rh1 Rh2 87.2(4) . . ?
N1 Rh1 Rh2 86.8(4) . . ?
N4 Rh1 Rh2 83.0(4) . . ?
N10 Rh1 Rh2 83.2(4) . . ?
N7 Rh1 Cl1 97.3(5) . . ?
N1 Rh1 Cl1 95.8(5) . . ?
N4 Rh1 Cl1 94.5(4) . . ?
N10 Rh1 Cl1 92.1(4) . . ?
Rh2 Rh1 Cl1 174.7(6) . . ?
N12 Ru1 N3 87.90(19) . . ?
N12 Ru1 N9 174.0(3) . . ?
N3 Ru1 N9 92.78(19) . . ?
N12 Ru1 N6 90.08(19) . . ?
N3 Ru1 N6 174.5(3) . . ?
N9 Ru1 N6 88.71(18) . . ?
N12 Ru1 Rh2 86.9(2) . . ?
N3 Ru1 Rh2 89.9(2) . . ?
N9 Ru1 Rh2 87.13(18) . . ?
N6 Ru1 Rh2 84.86(18) . . ?
N12 Ru1 Cl2 93.85(18) . . ?
N3 Ru1 Cl2 93.23(19) . . ?
N9 Ru1 Cl2 92.1(2) . . ?
N6 Ru1 Cl2 92.05(19) . . ?
Rh2 Ru1 Cl2 176.83(17) . . ?
N9 Rh1' N3 92.6(4) . . ?
N9 Rh1' N12 161.8(3) . . ?
N3 Rh1' N12 85.7(3) . . ?
N9 Rh1' N6 88.5(4) . . ?
N3 Rh1' N6 162.1(3) . . ?
N12 Rh1' N6 87.8(3) . . ?
N9 Rh1' Cl2 99.2(3) . . ?
N3 Rh1' Cl2 99.5(3) . . ?
N12 Rh1' Cl2 99.0(3) . . ?
N6 Rh1' Cl2 98.0(3) . . ?
N9 Rh1' Rh2 81.8(3) . . ?
N3 Rh1' Rh2 83.4(2) . . ?
N12 Rh1' Rh2 80.0(2) . . ?
N6 Rh1' Rh2 79.0(2) . . ?
Cl2 Rh1' Rh2 176.9(4) . . ?
N7 Ru1' N1 92.9(12) . . ?
N7 Ru1' N4 87.0(11) . . ?
N1 Ru1' N4 170.9(17) . . ?
N7 Ru1' N10 171.2(17) . . ?
N1 Ru1' N10 89.3(11) . . ?
N4 Ru1' N10 89.5(11) . . ?
N7 Ru1' Rh2 88.2(11) . . ?
N1 Ru1' Rh2 87.3(10) . . ?
N4 Ru1' Rh2 83.6(10) . . ?
N10 Ru1' Rh2 83.4(11) . . ?
N7 Ru1' Cl1 97.1(12) . . ?
N1 Ru1' Cl1 95.1(11) . . ?
N4 Ru1' Cl1 93.9(11) . . ?
N10 Ru1' Cl1 91.2(11) . . ?
Rh2 Ru1' Cl1 174.0(14) . . ?
N5 Rh2 N11 90.98(13) . . ?
N5 Rh2 N2 179.58(13) . . ?
N11 Rh2 N2 89.06(13) . . ?
N5 Rh2 N8 90.24(13) . . ?
N11 Rh2 N8 178.77(14) . . ?
N2 Rh2 N8 89.71(13) . . ?
N5 Rh2 Ru1 92.55(13) . . ?
N11 Rh2 Ru1 90.24(13) . . ?
N2 Rh2 Ru1 87.87(13) . . ?
N8 Rh2 Ru1 89.75(12) . . ?
N5 Rh2 Ru1' 91.5(7) . . ?
N11 Rh2 Ru1' 91.8(7) . . ?
N2 Rh2 Ru1' 88.1(7) . . ?
N8 Rh2 Ru1' 88.1(7) . . ?
N5 Rh2 Rh1 91.4(3) . . ?
N11 Rh2 Rh1 91.4(3) . . ?
N2 Rh2 Rh1 88.2(3) . . ?
N8 Rh2 Rh1 88.6(3) . . ?
Ru1 Rh2 Rh1 175.8(3) . . ?
N5 Rh2 Rh1' 92.1(2) . . ?
N11 Rh2 Rh1' 91.0(2) . . ?
N2 Rh2 Rh1' 88.4(2) . . ?
N8 Rh2 Rh1' 89.0(2) . . ?
Ru1' Rh2 Rh1' 175.5(7) . . ?
C1 N1 C5 118.4(4) . . ?
C1 N1 Ru1' 121.7(9) . . ?
C5 N1 Ru1' 119.3(9) . . ?
C1 N1 Rh1 120.9(4) . . ?
C5 N1 Rh1 120.0(4) . . ?
C5 N2 C6 121.9(3) . . ?
C5 N2 Rh2 116.9(3) . . ?
C6 N2 Rh2 120.8(3) . . ?
C10 N3 C6 118.3(3) . . ?
C10 N3 Ru1 123.1(3) . . ?
C6 N3 Ru1 118.6(3) . . ?
C10 N3 Rh1' 116.8(3) . . ?
C6 N3 Rh1' 124.8(3) . . ?
C11 N4 C15 118.8(4) . . ?
C11 N4 Ru1' 118.2(9) . . ?
C15 N4 Ru1' 122.7(9) . . ?
C11 N4 Rh1 118.0(4) . . ?
C15 N4 Rh1 123.0(4) . . ?
C15 N5 C16 125.9(3) . . ?
C15 N5 Rh2 116.9(3) . . ?
C16 N5 Rh2 117.0(3) . . ?
C20 N6 C16 118.7(3) . . ?
C20 N6 Ru1 120.1(3) . . ?
C16 N6 Ru1 121.1(3) . . ?
C20 N6 Rh1' 114.8(3) . . ?
C16 N6 Rh1' 126.5(3) . . ?
C21 N7 C25 119.1(3) . . ?
C21 N7 Ru1' 120.3(9) . . ?
C25 N7 Ru1' 120.6(9) . . ?
C21 N7 Rh1 119.8(4) . . ?
C25 N7 Rh1 121.1(4) . . ?
C25 N8 C26 123.2(3) . . ?
C25 N8 Rh2 120.1(3) . . ?
C26 N8 Rh2 116.6(2) . . ?
C30 N9 C26 118.3(3) . . ?
C30 N9 Rh1' 115.8(3) . . ?
C26 N9 Rh1' 125.5(3) . . ?
C30 N9 Ru1 121.6(3) . . ?
C26 N9 Ru1 119.5(3) . . ?
C31 N10 C35 118.6(3) . . ?
C31 N10 Rh1 119.9(4) . . ?
C35 N10 Rh1 121.5(4) . . ?
C31 N10 Ru1' 120.4(8) . . ?
C35 N10 Ru1' 121.0(8) . . ?
C36 N11 C35 125.2(3) . . ?
C36 N11 Rh2 117.4(3) . . ?
C35 N11 Rh2 117.3(3) . . ?
C40 N12 C36 118.8(3) . . ?
C40 N12 Ru1 120.5(3) . . ?
C36 N12 Ru1 120.2(3) . . ?
C40 N12 Rh1' 115.0(3) . . ?
C36 N12 Rh1' 125.9(3) . . ?
N1 C1 C2 124.5(4) . . ?
C1 C2 C3 117.8(4) . . ?
C4 C3 C2 119.3(4) . . ?
C3 C4 C5 121.0(4) . . ?
N2 C5 N1 116.6(4) . . ?
N2 C5 C4 124.2(4) . . ?
N1 C5 C4 118.9(4) . . ?
N3 C6 N2 116.2(3) . . ?
N3 C6 C7 119.6(4) . . ?
N2 C6 C7 124.1(4) . . ?
C8 C7 C6 120.9(4) . . ?
C7 C8 C9 118.9(4) . . ?
C10 C9 C8 118.5(4) . . ?
N3 C10 C9 123.7(4) . . ?
N4 C11 C12 123.7(4) . . ?
C11 C12 C13 118.1(4) . . ?
C14 C13 C12 119.4(4) . . ?
C13 C14 C15 121.1(4) . . ?
N5 C15 N4 115.6(3) . . ?
N5 C15 C14 125.5(4) . . ?
N4 C15 C14 118.7(4) . . ?
N6 C16 N5 116.6(3) . . ?
N6 C16 C17 119.2(4) . . ?
N5 C16 C17 124.0(4) . . ?
C18 C17 C16 120.8(4) . . ?
C17 C18 C19 119.1(4) . . ?
C20 C19 C18 118.6(4) . . ?
N6 C20 C19 123.6(4) . . ?
N7 C21 C22 122.7(4) . . ?
C21 C22 C23 118.0(4) . . ?
C24 C23 C22 120.4(4) . . ?
C23 C24 C25 120.6(4) . . ?
N7 C25 N8 115.9(3) . . ?
N7 C25 C24 119.2(3) . . ?
N8 C25 C24 124.9(4) . . ?
N9 C26 N8 116.3(3) . . ?
N9 C26 C27 119.9(4) . . ?
N8 C26 C27 123.8(4) . . ?
C28 C27 C26 120.0(4) . . ?
C27 C28 C29 119.9(4) . . ?
C30 C29 C28 117.9(4) . . ?
N9 C30 C29 124.0(4) . . ?
N10 C31 C32 123.6(4) . . ?
C31 C32 C33 118.5(4) . . ?
C34 C33 C32 119.2(4) . . ?
C33 C34 C35 120.6(4) . . ?
N10 C35 N11 116.5(3) . . ?
N10 C35 C34 119.3(4) . . ?
N11 C35 C34 124.0(4) . . ?
N11 C36 N12 116.5(4) . . ?
N11 C36 C37 124.2(4) . . ?
N12 C36 C37 119.2(4) . . ?
C38 C37 C36 120.3(4) . . ?
C37 C38 C39 119.5(4) . . ?
C40 C39 C38 118.8(4) . . ?
N12 C40 C39 123.3(4) . . ?
C42 O1 C43 112.0(4) . . ?
O1 C42 C41 108.0(4) . . ?
O1 C43 C44 107.9(4) . . ?

_refine_diff_density_max         1.131
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.113

