# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_BHA044_1_0m_4a_a
_database_code_depnum_ccdc_archive 'CCDC 2088859'
loop_
_audit_author_name
_audit_author_address
'Dao-Wun Luo'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2021-06-09 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C64 H64 F7 N4 O Rh, C H Cl3, 0.15(H2 O)'
_chemical_formula_sum            'C65 H65.30 Cl3 F7 N4 O1.15 Rh'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            ?
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         1263.17

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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   14.8018(8)
_cell_length_b                   29.3344(15)
_cell_length_c                   14.4536(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.663(2)
_cell_angle_gamma                90
_cell_volume                     5979.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.706
_cell_measurement_theta_max      27.997
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             2606
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.488
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6262
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13323
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.460
_diffrn_reflns_theta_max         28.004
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             13323
_reflns_number_gt                10365
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  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)+(0.1177P)²+28.7547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13323
_refine_ls_number_parameters     744
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2062
_refine_ls_wR_factor_gt          0.1916
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_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 0.27580(2) 0.73261(2) 0.29670(2) 0.01649(11) Uani 1 1 d . . . . .
F1 F 0.1534(2) 0.74154(9) 0.4113(2) 0.0343(7) Uani 1 1 d . . . . .
F2 F 0.2924(2) 0.71544(10) 0.49173(19) 0.0331(6) Uani 1 1 d . . . . .
F3 F 0.1073(2) 0.65926(10) 0.3204(2) 0.0321(6) Uani 1 1 d . . . . .
F4 F 0.2481(2) 0.63298(8) 0.4000(2) 0.0324(6) Uani 1 1 d . . . . .
F5 F 0.0798(2) 0.67952(11) 0.4964(2) 0.0429(8) Uani 1 1 d . . . . .
F6 F 0.2171(2) 0.65126(11) 0.5704(2) 0.0418(7) Uani 1 1 d . . . . .
F7 F 0.1098(2) 0.60982(10) 0.4742(2) 0.0414(7) Uani 1 1 d . . . . .
O1 O 0.3413(2) 0.75698(10) 0.1856(2) 0.0227(6) Uani 1 1 d . . . . .
H1A H 0.314(4) 0.7627(17) 0.132(4) 0.027(15) Uiso 1 1 d . . . . .
N1 N 0.4056(2) 0.70616(11) 0.3684(2) 0.0177(7) Uani 1 1 d . . . . .
N2 N 0.3124(2) 0.79184(11) 0.3705(2) 0.0182(7) Uani 1 1 d . . . . .
N3 N 0.1484(3) 0.75995(11) 0.2194(3) 0.0195(7) Uani 1 1 d . . . . .
N4 N 0.2433(2) 0.67526(11) 0.2134(2) 0.0180(7) Uani 1 1 d . . . . .
C1 C 0.4356(3) 0.66255(13) 0.3590(3) 0.0178(8) Uani 1 1 d . . . . .
C2 C 0.5234(3) 0.65436(14) 0.4336(3) 0.0249(9) Uani 1 1 d . . . . .
H2A H 0.558758 0.626801 0.443918 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5465(3) 0.69287(14) 0.4863(3) 0.0232(9) Uani 1 1 d . . . . .
H3A H 0.601287 0.697551 0.540422 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4721(3) 0.72588(13) 0.4449(3) 0.0185(8) Uani 1 1 d . . . . .
C5 C 0.4700(3) 0.77030(13) 0.4793(3) 0.0195(8) Uani 1 1 d . . . . .
C6 C 0.3958(3) 0.80109(14) 0.4420(3) 0.0225(9) Uani 1 1 d . . . . .
C7 C 0.3960(3) 0.84813(14) 0.4707(3) 0.0264(9) Uani 1 1 d . . . . .
H7A H 0.445909 0.863450 0.517594 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3123(3) 0.86643(14) 0.4188(3) 0.0263(9) Uani 1 1 d . . . . .
H8A H 0.292133 0.896883 0.423135 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2590(3) 0.83124(13) 0.3556(3) 0.0201(8) Uani 1 1 d . . . . .
C10 C 0.1677(3) 0.83635(13) 0.2943(3) 0.0202(8) Uani 1 1 d . . . . .
C11 C 0.1149(3) 0.80195(13) 0.2353(3) 0.0196(8) Uani 1 1 d . . . . .
C12 C 0.0159(3) 0.80570(14) 0.1792(3) 0.0232(9) Uani 1 1 d . . . . .
H12A H -0.024372 0.831120 0.177312 0.028 Uiso 1 1 calc R U . . .
C13 C -0.0081(3) 0.76628(14) 0.1302(3) 0.0230(9) Uani 1 1 d . . . . .
H13A H -0.069097 0.758650 0.087984 0.028 Uiso 1 1 calc R U . . .
C14 C 0.0752(3) 0.73764(13) 0.1531(3) 0.0190(8) Uani 1 1 d . . . . .
C15 C 0.0817(3) 0.69552(14) 0.1111(3) 0.0210(8) Uani 1 1 d . . . . .
C16 C 0.1614(3) 0.66758(14) 0.1382(3) 0.0210(8) Uani 1 1 d . . . . .
C17 C 0.1703(3) 0.62459(14) 0.0931(3) 0.0270(9) Uani 1 1 d . . . . .
H17A H 0.125070 0.611484 0.038218 0.032 Uiso 1 1 calc R U . . .
C18 C 0.2552(3) 0.60639(14) 0.1434(3) 0.0257(9) Uani 1 1 d . . . . .
H18A H 0.280045 0.577942 0.131147 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3004(3) 0.63824(13) 0.2187(3) 0.0191(8) Uani 1 1 d . . . . .
C20 C 0.3881(3) 0.63093(13) 0.2882(3) 0.0202(8) Uani 1 1 d . . . . .
C21 C 0.5525(3) 0.78550(14) 0.5629(3) 0.0217(8) Uani 1 1 d . . . . .
C22 C 0.5387(3) 0.79705(14) 0.6514(3) 0.0243(9) Uani 1 1 d . . . . .
H22A H 0.476837 0.795675 0.658011 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6142(3) 0.81046(15) 0.7295(3) 0.0260(9) Uani 1 1 d . . . . .
H23A H 0.603117 0.817336 0.789378 0.031 Uiso 1 1 calc R U . . .
C24 C 0.7060(3) 0.81422(15) 0.7232(3) 0.0272(9) Uani 1 1 d . . . . .
C25 C 0.7190(3) 0.80303(17) 0.6339(4) 0.0326(10) Uani 1 1 d . . . . .
H25A H 0.780609 0.805119 0.626867 0.039 Uiso 1 1 calc R U . . .
C26 C 0.6441(3) 0.78899(16) 0.5557(4) 0.0305(10) Uani 1 1 d . . . . .
H26A H 0.655274 0.781614 0.496083 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7863(3) 0.83164(18) 0.8105(4) 0.0360(12) Uani 1 1 d . . . . .
C28 C 0.7869(4) 0.8061(2) 0.9033(4) 0.0497(15) Uani 1 1 d . . . . .
H28A H 0.724967 0.809379 0.914073 0.075 Uiso 1 1 calc R U . . .
H28B H 0.799959 0.773753 0.896433 0.075 Uiso 1 1 calc R U . . .
H28C H 0.836205 0.818916 0.958752 0.075 Uiso 1 1 calc R U . . .
C29 C 0.7681(5) 0.8823(2) 0.8247(6) 0.065(2) Uani 1 1 d . . . . .
H29A H 0.767449 0.899287 0.766100 0.097 Uiso 1 1 calc R U . . .
H29B H 0.706808 0.885777 0.836734 0.097 Uiso 1 1 calc R U . . .
H29C H 0.818549 0.894195 0.880295 0.097 Uiso 1 1 calc R U . . .
C30 C 0.8834(4) 0.8264(3) 0.7942(5) 0.0556(17) Uani 1 1 d . . . . .
H30A H 0.883365 0.842651 0.734984 0.083 Uiso 1 1 calc R U . . .
H30B H 0.932583 0.839159 0.849789 0.083 Uiso 1 1 calc R U . . .
H30C H 0.896337 0.793996 0.787471 0.083 Uiso 1 1 calc R U . . .
C31 C 0.1196(3) 0.88215(13) 0.2882(3) 0.0221(9) Uani 1 1 d . . . . .
C32 C 0.0553(4) 0.89116(16) 0.3363(4) 0.0322(10) Uani 1 1 d . . . . .
H32A H 0.041540 0.868529 0.377060 0.039 Uiso 1 1 calc R U . . .
C33 C 0.0097(4) 0.93314(17) 0.3262(4) 0.0361(11) Uani 1 1 d . . . . .
H33A H -0.033324 0.938839 0.362095 0.043 Uiso 1 1 calc R U . . .
C34 C 0.0245(4) 0.96623(16) 0.2668(5) 0.0426(14) Uani 1 1 d . . . . .
C35 C 0.0881(5) 0.95670(19) 0.2155(6) 0.061(2) Uani 1 1 d . . . . .
H35A H 0.097604 0.978495 0.170734 0.073 Uiso 1 1 calc R U . . .
C36 C 0.1380(5) 0.91559(17) 0.2287(5) 0.0493(16) Uani 1 1 d . . . . .
H36A H 0.184670 0.910561 0.196826 0.059 Uiso 1 1 calc R U . . .
C37 C -0.0298(5) 1.0115(2) 0.2504(8) 0.0809(17) Uani 1 1 d . U . . .
C38 C -0.0634(6) 1.0231(2) 0.3415(8) 0.0879(15) Uani 1 1 d . U . . .
H38A H -0.101943 0.997949 0.353472 0.132 Uiso 1 1 calc R U . . .
H38B H -0.007815 1.027401 0.398522 0.132 Uiso 1 1 calc R U . . .
H38C H -0.101173 1.051126 0.328995 0.132 Uiso 1 1 calc R U . . .
C39 C 0.0281(6) 1.0511(2) 0.2367(9) 0.0879(15) Uani 1 1 d . U . . .
H39A H 0.084836 1.053691 0.293055 0.132 Uiso 1 1 calc R U . . .
H39B H 0.046962 1.046402 0.177968 0.132 Uiso 1 1 calc R U . . .
H39C H -0.009475 1.079050 0.229974 0.132 Uiso 1 1 calc R U . . .
C40 C -0.1183(6) 1.0066(2) 0.1641(8) 0.0879(15) Uani 1 1 d . U . . .
H40A H -0.155360 0.980447 0.174440 0.132 Uiso 1 1 calc R U . . .
H40B H -0.156557 1.034351 0.157049 0.132 Uiso 1 1 calc R U . . .
H40C H -0.100121 1.001703 0.105044 0.132 Uiso 1 1 calc R U . . .
C41 C -0.0033(3) 0.68062(14) 0.0301(3) 0.0228(9) Uani 1 1 d . . . . .
C42 C -0.0340(3) 0.70481(16) -0.0551(3) 0.0290(10) Uani 1 1 d . . . . .
H42A H -0.000683 0.731510 -0.062844 0.035 Uiso 1 1 calc R U . . .
C43 C -0.1133(3) 0.69103(16) -0.1307(3) 0.0302(10) Uani 1 1 d . . . . .
H43A H -0.132623 0.708419 -0.188897 0.036 Uiso 1 1 calc R U . . .
C44 C -0.1643(3) 0.65237(17) -0.1222(4) 0.0319(11) Uani 1 1 d . . . . .
C45 C -0.1345(4) 0.62852(17) -0.0351(4) 0.0374(12) Uani 1 1 d . . . . .
H45A H -0.168712 0.602247 -0.026660 0.045 Uiso 1 1 calc R U . . .
C46 C -0.0553(3) 0.64239(15) 0.0404(4) 0.0291(10) Uani 1 1 d . . . . .
H46A H -0.036746 0.625577 0.099313 0.035 Uiso 1 1 calc R U . . .
C47 C -0.2515(4) 0.63808(19) -0.2058(4) 0.0394(12) Uani 1 1 d . . . . .
C48 C -0.3294(5) 0.6726(3) -0.2185(6) 0.072(2) Uani 1 1 d . . . . .
H48A H -0.305715 0.702870 -0.228088 0.108 Uiso 1 1 calc R U . . .
H48B H -0.382797 0.664509 -0.275285 0.108 Uiso 1 1 calc R U . . .
H48C H -0.350518 0.672894 -0.160481 0.108 Uiso 1 1 calc R U . . .
C49 C -0.2267(5) 0.6369(3) -0.3023(5) 0.0612(19) Uani 1 1 d . . . . .
H49A H -0.175910 0.614711 -0.297225 0.092 Uiso 1 1 calc R U . . .
H49B H -0.282952 0.628040 -0.355328 0.092 Uiso 1 1 calc R U . . .
H49C H -0.205553 0.667178 -0.315599 0.092 Uiso 1 1 calc R U . . .
C50 C -0.2844(5) 0.5901(2) -0.1906(6) 0.070(2) Uani 1 1 d . . . . .
H50A H -0.231947 0.568625 -0.182555 0.105 Uiso 1 1 calc R U . . .
H50B H -0.305130 0.589678 -0.132262 0.105 Uiso 1 1 calc R U . . .
H50C H -0.337410 0.581293 -0.247066 0.105 Uiso 1 1 calc R U . . .
C51 C 0.4334(3) 0.58497(14) 0.2924(3) 0.0232(9) Uani 1 1 d . . . . .
C52 C 0.5120(4) 0.57775(16) 0.2607(4) 0.0321(10) Uani 1 1 d . . . . .
H52A H 0.533735 0.601547 0.228251 0.039 Uiso 1 1 calc R U . . .
C53 C 0.5594(4) 0.53621(16) 0.2760(4) 0.0363(12) Uani 1 1 d . . . . .
H53A H 0.613095 0.532240 0.253881 0.044 Uiso 1 1 calc R U . . .
C54 C 0.5300(3) 0.50021(14) 0.3229(4) 0.0285(10) Uani 1 1 d . . . . .
C55 C 0.4491(4) 0.50690(15) 0.3495(4) 0.0303(10) Uani 1 1 d . . . . .
H55A H 0.425537 0.482601 0.379016 0.036 Uiso 1 1 calc R U . . .
C56 C 0.4009(3) 0.54841(15) 0.3341(4) 0.0293(10) Uani 1 1 d . . . . .
H56A H 0.344813 0.551684 0.352475 0.035 Uiso 1 1 calc R U . . .
C57 C 0.5904(4) 0.45670(15) 0.3461(4) 0.0359(12) Uani 1 1 d . . . . .
C58 C 0.5971(5) 0.4354(2) 0.2510(5) 0.0546(17) Uani 1 1 d . . . . .
H58A H 0.533369 0.427378 0.209486 0.082 Uiso 1 1 calc R U . . .
H58B H 0.625753 0.457309 0.217162 0.082 Uiso 1 1 calc R U . . .
H58C H 0.636295 0.407823 0.265895 0.082 Uiso 1 1 calc R U . . .
C59 C 0.5491(4) 0.42116(17) 0.3991(4) 0.0418(13) Uani 1 1 d . . . . .
H59A H 0.485871 0.412223 0.357996 0.063 Uiso 1 1 calc R U . . .
H59B H 0.590514 0.394336 0.413197 0.063 Uiso 1 1 calc R U . . .
H59C H 0.544504 0.434108 0.459959 0.063 Uiso 1 1 calc R U . . .
C60 C 0.6884(4) 0.4695(2) 0.4124(6) 0.0550(17) Uani 1 1 d . . . . .
H60A H 0.716707 0.492388 0.380262 0.083 Uiso 1 1 calc R U . . .
H60B H 0.682696 0.482115 0.473247 0.083 Uiso 1 1 calc R U . . .
H60C H 0.728706 0.442343 0.426485 0.083 Uiso 1 1 calc R U . . .
C61 C 0.2233(3) 0.71280(13) 0.4023(3) 0.0199(8) Uani 1 1 d . . . . .
C62 C 0.1817(3) 0.66447(14) 0.4003(3) 0.0220(8) Uani 1 1 d . . . . .
C63 C 0.1463(3) 0.65179(16) 0.4876(4) 0.0290(10) Uani 1 1 d . . . . .
C64 C 0.4103(4) 0.79296(16) 0.2059(4) 0.0307(10) Uani 1 1 d . . . . .
H64A H 0.430457 0.798704 0.148391 0.046 Uiso 1 1 calc R U . . .
H64B H 0.382148 0.820727 0.223043 0.046 Uiso 1 1 calc R U . . .
H64C H 0.465248 0.784009 0.260282 0.046 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3614(3) 0.42348(13) 0.9503(3) 0.1063(12) Uani 0.774(4) 1 d . . P A 1
Cl2 Cl 0.4053(3) 0.50137(16) 1.0704(3) 0.1104(13) Uani 0.774(4) 1 d . . P A 1
Cl3 Cl 0.2381(4) 0.50324(14) 0.9565(6) 0.175(3) Uani 0.774(4) 1 d . . P A 1
C65 C 0.3539(14) 0.4817(6) 0.9576(12) 0.129(7) Uani 0.774(4) 1 d . . P A 1
H65A H 0.378337 0.497443 0.908675 0.155 Uiso 0.774(4) 1 calc R U P A 1
Cl1' Cl 0.4100(12) 0.4465(5) 0.9863(11) 0.1063(12) Uani 0.226(4) 1 d . . P A 2
Cl2' Cl 0.2495(13) 0.4945(6) 0.8918(11) 0.1104(13) Uani 0.226(4) 1 d . . P A 2
Cl3' Cl 0.4235(12) 0.5244(5) 1.004(2) 0.175(3) Uani 0.226(4) 1 d . . P A 2
C65' C 0.347(5) 0.485(2) 1.020(5) 0.129(7) Uani 0.226(4) 1 d . . P A 2
H65B H 0.329571 0.482906 1.082214 0.155 Uiso 0.226(4) 1 calc R U P A 2
O2 O -0.064(3) 0.9719(15) 0.011(3) 0.089(13) Uani 0.15 1 d . . P . .
H2B H -0.006268 0.966080 0.018796 0.107 Uiso 0.15 1 d R U P . .
H2C H -0.105568 0.967150 -0.043384 0.107 Uiso 0.15 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh C61 1.997(4) . ?
Rh N2 2.025(3) . ?
Rh N4 2.040(3) . ?
Rh N1 2.040(3) . ?
Rh N3 2.042(3) . ?
Rh O1 2.231(3) . ?
F1 C61 1.371(5) . ?
F2 C61 1.387(5) . ?
F3 C62 1.340(5) . ?
F4 C62 1.350(5) . ?
F5 C63 1.312(6) . ?
F6 C63 1.331(6) . ?
F7 C63 1.335(5) . ?
O1 C64 1.435(5) . ?
O1 H1A 0.78(6) . ?
N1 C4 1.366(5) . ?
N1 C1 1.374(5) . ?
N2 C6 1.375(5) . ?
N2 C9 1.379(5) . ?
N3 C11 1.373(5) . ?
N3 C14 1.375(5) . ?
N4 C19 1.364(5) . ?
N4 C16 1.379(5) . ?
C1 C20 1.402(5) . ?
C1 C2 1.434(6) . ?
C2 C3 1.348(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.453(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.398(5) . ?
C5 C6 1.398(6) . ?
C5 C21 1.502(6) . ?
C6 C7 1.441(6) . ?
C7 C8 1.350(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.444(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.382(6) . ?
C10 C11 1.397(5) . ?
C10 C31 1.511(5) . ?
C11 C12 1.448(6) . ?
C12 C13 1.346(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.445(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.393(6) . ?
C15 C16 1.391(6) . ?
C15 C41 1.501(6) . ?
C16 C17 1.445(6) . ?
C17 C18 1.355(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.436(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.396(6) . ?
C20 C51 1.499(5) . ?
C21 C26 1.395(7) . ?
C21 C22 1.396(6) . ?
C22 C23 1.383(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.394(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.400(7) . ?
C24 C27 1.535(6) . ?
C25 C26 1.384(7) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.533(9) . ?
C27 C30 1.534(8) . ?
C27 C29 1.535(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.363(7) . ?
C31 C36 1.386(7) . ?
C32 C33 1.391(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.357(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.391(9) . ?
C34 C37 1.534(7) . ?
C35 C36 1.397(8) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C39 1.490(11) . ?
C37 C40 1.517(13) . ?
C37 C38 1.579(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.374(6) . ?
C41 C46 1.394(6) . ?
C42 C43 1.399(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.388(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.390(7) . ?
C44 C47 1.534(6) . ?
C45 C46 1.398(7) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.504(8) . ?
C47 C50 1.527(9) . ?
C47 C49 1.547(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.386(6) . ?
C51 C52 1.390(7) . ?
C52 C53 1.389(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.394(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.378(7) . ?
C54 C57 1.536(6) . ?
C55 C56 1.395(6) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C60 1.523(8) . ?
C57 C59 1.526(8) . ?
C57 C58 1.541(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.543(6) . ?
C62 C63 1.551(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
Cl1 C65 1.716(19) . ?
Cl2 C65 1.678(16) . ?
Cl3 C65 1.82(2) . ?
C65 H65A 1.0000 . ?
Cl1' C65' 1.65(8) . ?
Cl1' Cl3' 2.30(2) . ?
Cl2' C65' 1.99(6) . ?
Cl3' C65' 1.68(6) . ?
C65' H65B 1.0000 . ?
O2 H2B 0.8501 . ?
O2 H2C 0.8501 . ?

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
C61 Rh N2 87.20(15) . . ?
C61 Rh N4 97.71(15) . . ?
N2 Rh N4 175.09(14) . . ?
C61 Rh N1 91.49(15) . . ?
N2 Rh N1 89.92(13) . . ?
N4 Rh N1 90.18(13) . . ?
C61 Rh N3 91.36(16) . . ?
N2 Rh N3 90.36(13) . . ?
N4 Rh N3 89.30(13) . . ?
N1 Rh N3 177.15(15) . . ?
C61 Rh O1 176.53(14) . . ?
N2 Rh O1 89.95(13) . . ?
N4 Rh O1 85.15(13) . . ?
N1 Rh O1 86.52(13) . . ?
N3 Rh O1 90.65(13) . . ?
C64 O1 Rh 121.7(3) . . ?
C64 O1 H1A 100(4) . . ?
Rh O1 H1A 125(4) . . ?
C4 N1 C1 107.4(3) . . ?
C4 N1 Rh 125.9(3) . . ?
C1 N1 Rh 125.9(3) . . ?
C6 N2 C9 107.0(3) . . ?
C6 N2 Rh 126.9(3) . . ?
C9 N2 Rh 126.0(3) . . ?
C11 N3 C14 107.2(3) . . ?
C11 N3 Rh 125.5(3) . . ?
C14 N3 Rh 126.6(3) . . ?
C19 N4 C16 107.2(3) . . ?
C19 N4 Rh 126.3(3) . . ?
C16 N4 Rh 126.4(3) . . ?
N1 C1 C20 125.6(4) . . ?
N1 C1 C2 109.2(3) . . ?
C20 C1 C2 125.3(4) . . ?
C3 C2 C1 107.5(4) . . ?
C3 C2 H2A 126.2 . . ?
C1 C2 H2A 126.2 . . ?
C2 C3 C4 107.1(4) . . ?
C2 C3 H3A 126.4 . . ?
C4 C3 H3A 126.4 . . ?
N1 C4 C5 126.5(4) . . ?
N1 C4 C3 108.7(3) . . ?
C5 C4 C3 124.8(4) . . ?
C6 C5 C4 124.4(4) . . ?
C6 C5 C21 118.1(3) . . ?
C4 C5 C21 117.5(4) . . ?
N2 C6 C5 125.7(4) . . ?
N2 C6 C7 109.2(4) . . ?
C5 C6 C7 125.1(4) . . ?
C8 C7 C6 107.4(4) . . ?
C8 C7 H7A 126.3 . . ?
C6 C7 H7A 126.3 . . ?
C7 C8 C9 107.5(4) . . ?
C7 C8 H8A 126.3 . . ?
C9 C8 H8A 126.3 . . ?
N2 C9 C10 126.4(4) . . ?
N2 C9 C8 108.9(4) . . ?
C10 C9 C8 124.7(4) . . ?
C9 C10 C11 124.8(4) . . ?
C9 C10 C31 119.1(4) . . ?
C11 C10 C31 116.1(4) . . ?
N3 C11 C10 125.9(4) . . ?
N3 C11 C12 109.3(3) . . ?
C10 C11 C12 124.8(4) . . ?
C13 C12 C11 106.9(4) . . ?
C13 C12 H12A 126.6 . . ?
C11 C12 H12A 126.6 . . ?
C12 C13 C14 107.9(4) . . ?
C12 C13 H13A 126.0 . . ?
C14 C13 H13A 126.0 . . ?
N3 C14 C15 125.6(4) . . ?
N3 C14 C13 108.7(3) . . ?
C15 C14 C13 125.7(4) . . ?
C16 C15 C14 124.4(4) . . ?
C16 C15 C41 119.1(4) . . ?
C14 C15 C41 116.5(4) . . ?
N4 C16 C15 126.4(4) . . ?
N4 C16 C17 108.6(4) . . ?
C15 C16 C17 125.0(4) . . ?
C18 C17 C16 107.4(4) . . ?
C18 C17 H17A 126.3 . . ?
C16 C17 H17A 126.3 . . ?
C17 C18 C19 107.1(4) . . ?
C17 C18 H18A 126.5 . . ?
C19 C18 H18A 126.5 . . ?
N4 C19 C20 126.0(4) . . ?
N4 C19 C18 109.7(4) . . ?
C20 C19 C18 124.3(4) . . ?
C19 C20 C1 125.1(4) . . ?
C19 C20 C51 118.3(3) . . ?
C1 C20 C51 116.5(4) . . ?
C26 C21 C22 117.8(4) . . ?
C26 C21 C5 122.2(4) . . ?
C22 C21 C5 120.0(4) . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 122.1(4) . . ?
C22 C23 H23A 119.0 . . ?
C24 C23 H23A 119.0 . . ?
C23 C24 C25 116.8(4) . . ?
C23 C24 C27 119.9(4) . . ?
C25 C24 C27 123.2(5) . . ?
C26 C25 C24 121.5(5) . . ?
C26 C25 H25A 119.2 . . ?
C24 C25 H25A 119.2 . . ?
C25 C26 C21 121.1(5) . . ?
C25 C26 H26A 119.5 . . ?
C21 C26 H26A 119.5 . . ?
C28 C27 C30 109.2(5) . . ?
C28 C27 C24 110.8(4) . . ?
C30 C27 C24 111.6(5) . . ?
C28 C27 C29 108.1(5) . . ?
C30 C27 C29 109.1(5) . . ?
C24 C27 C29 108.0(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 118.6(4) . . ?
C32 C31 C10 122.2(4) . . ?
C36 C31 C10 119.1(4) . . ?
C31 C32 C33 120.7(5) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C34 C33 C32 122.2(5) . . ?
C34 C33 H33A 118.9 . . ?
C32 C33 H33A 118.9 . . ?
C33 C34 C35 117.3(5) . . ?
C33 C34 C37 122.7(6) . . ?
C35 C34 C37 119.9(6) . . ?
C34 C35 C36 121.1(5) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
C31 C36 C35 120.0(5) . . ?
C31 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C39 C37 C40 110.7(8) . . ?
C39 C37 C34 113.5(6) . . ?
C40 C37 C34 109.0(7) . . ?
C39 C37 C38 106.4(8) . . ?
C40 C37 C38 107.1(7) . . ?
C34 C37 C38 109.9(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 117.9(4) . . ?
C42 C41 C15 121.4(4) . . ?
C46 C41 C15 120.7(4) . . ?
C41 C42 C43 121.5(4) . . ?
C41 C42 H42A 119.3 . . ?
C43 C42 H42A 119.3 . . ?
C44 C43 C42 121.1(4) . . ?
C44 C43 H43A 119.5 . . ?
C42 C43 H43A 119.5 . . ?
C45 C44 C43 117.4(4) . . ?
C45 C44 C47 122.4(5) . . ?
C43 C44 C47 120.2(5) . . ?
C44 C45 C46 121.4(5) . . ?
C44 C45 H45A 119.3 . . ?
C46 C45 H45A 119.3 . . ?
C41 C46 C45 120.7(5) . . ?
C41 C46 H46A 119.6 . . ?
C45 C46 H46A 119.6 . . ?
C48 C47 C50 111.8(6) . . ?
C48 C47 C44 110.1(5) . . ?
C50 C47 C44 111.6(5) . . ?
C48 C47 C49 106.7(6) . . ?
C50 C47 C49 106.4(6) . . ?
C44 C47 C49 110.1(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 117.4(4) . . ?
C56 C51 C20 120.2(4) . . ?
C52 C51 C20 122.2(4) . . ?
C53 C52 C51 120.9(5) . . ?
C53 C52 H52A 119.5 . . ?
C51 C52 H52A 119.5 . . ?
C52 C53 C54 121.7(5) . . ?
C52 C53 H53A 119.2 . . ?
C54 C53 H53A 119.2 . . ?
C55 C54 C53 117.0(4) . . ?
C55 C54 C57 123.7(4) . . ?
C53 C54 C57 119.3(5) . . ?
C54 C55 C56 121.7(4) . . ?
C54 C55 H55A 119.1 . . ?
C56 C55 H55A 119.1 . . ?
C51 C56 C55 121.1(5) . . ?
C51 C56 H56A 119.4 . . ?
C55 C56 H56A 119.4 . . ?
C60 C57 C59 107.6(5) . . ?
C60 C57 C54 108.2(4) . . ?
C59 C57 C54 112.5(4) . . ?
C60 C57 C58 110.8(5) . . ?
C59 C57 C58 108.3(5) . . ?
C54 C57 C58 109.5(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
F1 C61 F2 104.0(3) . . ?
F1 C61 C62 105.0(3) . . ?
F2 C61 C62 104.3(3) . . ?
F1 C61 Rh 111.9(3) . . ?
F2 C61 Rh 110.4(3) . . ?
C62 C61 Rh 119.9(3) . . ?
F3 C62 F4 109.1(3) . . ?
F3 C62 C61 109.9(3) . . ?
F4 C62 C61 110.0(4) . . ?
F3 C62 C63 106.4(4) . . ?
F4 C62 C63 105.4(3) . . ?
C61 C62 C63 115.9(4) . . ?
F5 C63 F6 109.2(4) . . ?
F5 C63 F7 107.7(4) . . ?
F6 C63 F7 107.0(4) . . ?
F5 C63 C62 112.2(4) . . ?
F6 C63 C62 111.5(4) . . ?
F7 C63 C62 109.0(4) . . ?
O1 C64 H64A 109.5 . . ?
O1 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O1 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Cl2 C65 Cl1 112.6(10) . . ?
Cl2 C65 Cl3 92.1(11) . . ?
Cl1 C65 Cl3 115.0(9) . . ?
Cl2 C65 H65A 111.9 . . ?
Cl1 C65 H65A 111.9 . . ?
Cl3 C65 H65A 111.9 . . ?
C65' Cl1' Cl3' 47(2) . . ?
C65' Cl3' Cl1' 46(3) . . ?
Cl1' C65' Cl3' 88(4) . . ?
Cl1' C65' Cl2' 97(3) . . ?
Cl3' C65' Cl2' 96(3) . . ?
Cl1' C65' H65B 122.5 . . ?
Cl3' C65' H65B 122.5 . . ?
Cl2' C65' H65B 122.5 . . ?
H2B O2 H2C 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 -179.2(4) . . . . ?
Rh N1 C1 C20 10.4(6) . . . . ?
C4 N1 C1 C2 1.0(5) . . . . ?
Rh N1 C1 C2 -169.4(3) . . . . ?
N1 C1 C2 C3 -0.9(5) . . . . ?
C20 C1 C2 C3 179.3(4) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C1 N1 C4 C5 179.4(4) . . . . ?
Rh N1 C4 C5 -10.1(6) . . . . ?
C1 N1 C4 C3 -0.8(5) . . . . ?
Rh N1 C4 C3 169.6(3) . . . . ?
C2 C3 C4 N1 0.3(5) . . . . ?
C2 C3 C4 C5 -180.0(4) . . . . ?
N1 C4 C5 C6 3.0(7) . . . . ?
C3 C4 C5 C6 -176.7(4) . . . . ?
N1 C4 C5 C21 -178.1(4) . . . . ?
C3 C4 C5 C21 2.2(6) . . . . ?
C9 N2 C6 C5 179.9(4) . . . . ?
Rh N2 C6 C5 -2.3(7) . . . . ?
C9 N2 C6 C7 -1.8(5) . . . . ?
Rh N2 C6 C7 176.0(3) . . . . ?
C4 C5 C6 N2 3.7(7) . . . . ?
C21 C5 C6 N2 -175.2(4) . . . . ?
C4 C5 C6 C7 -174.4(5) . . . . ?
C21 C5 C6 C7 6.7(7) . . . . ?
N2 C6 C7 C8 1.7(6) . . . . ?
C5 C6 C7 C8 -179.9(5) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
C6 N2 C9 C10 -175.8(4) . . . . ?
Rh N2 C9 C10 6.3(6) . . . . ?
C6 N2 C9 C8 1.3(5) . . . . ?
Rh N2 C9 C8 -176.6(3) . . . . ?
C7 C8 C9 N2 -0.2(5) . . . . ?
C7 C8 C9 C10 176.9(4) . . . . ?
N2 C9 C10 C11 -1.3(7) . . . . ?
C8 C9 C10 C11 -177.9(4) . . . . ?
N2 C9 C10 C31 179.2(4) . . . . ?
C8 C9 C10 C31 2.6(7) . . . . ?
C14 N3 C11 C10 -176.8(4) . . . . ?
Rh N3 C11 C10 12.3(6) . . . . ?
C14 N3 C11 C12 1.8(5) . . . . ?
Rh N3 C11 C12 -169.1(3) . . . . ?
C9 C10 C11 N3 -8.8(7) . . . . ?
C31 C10 C11 N3 170.8(4) . . . . ?
C9 C10 C11 C12 172.8(4) . . . . ?
C31 C10 C11 C12 -7.6(7) . . . . ?
N3 C11 C12 C13 -0.5(5) . . . . ?
C10 C11 C12 C13 178.2(4) . . . . ?
C11 C12 C13 C14 -1.0(5) . . . . ?
C11 N3 C14 C15 174.3(4) . . . . ?
Rh N3 C14 C15 -14.9(6) . . . . ?
C11 N3 C14 C13 -2.4(5) . . . . ?
Rh N3 C14 C13 168.4(3) . . . . ?
C12 C13 C14 N3 2.2(5) . . . . ?
C12 C13 C14 C15 -174.5(4) . . . . ?
N3 C14 C15 C16 7.4(7) . . . . ?
C13 C14 C15 C16 -176.5(4) . . . . ?
N3 C14 C15 C41 -171.4(4) . . . . ?
C13 C14 C15 C41 4.7(7) . . . . ?
C19 N4 C16 C15 176.1(4) . . . . ?
Rh N4 C16 C15 -6.7(6) . . . . ?
C19 N4 C16 C17 -2.3(5) . . . . ?
Rh N4 C16 C17 175.0(3) . . . . ?
C14 C15 C16 N4 4.1(7) . . . . ?
C41 C15 C16 N4 -177.1(4) . . . . ?
C14 C15 C16 C17 -177.8(4) . . . . ?
C41 C15 C16 C17 1.0(7) . . . . ?
N4 C16 C17 C18 2.2(5) . . . . ?
C15 C16 C17 C18 -176.2(4) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C16 N4 C19 C20 -176.3(4) . . . . ?
Rh N4 C19 C20 6.5(6) . . . . ?
C16 N4 C19 C18 1.5(5) . . . . ?
Rh N4 C19 C18 -175.7(3) . . . . ?
C17 C18 C19 N4 -0.2(5) . . . . ?
C17 C18 C19 C20 177.7(4) . . . . ?
N4 C19 C20 C1 -6.0(7) . . . . ?
C18 C19 C20 C1 176.5(4) . . . . ?
N4 C19 C20 C51 170.2(4) . . . . ?
C18 C19 C20 C51 -7.4(7) . . . . ?
N1 C1 C20 C19 -3.1(7) . . . . ?
C2 C1 C20 C19 176.7(4) . . . . ?
N1 C1 C20 C51 -179.3(4) . . . . ?
C2 C1 C20 C51 0.5(7) . . . . ?
C6 C5 C21 C26 -117.2(5) . . . . ?
C4 C5 C21 C26 63.8(6) . . . . ?
C6 C5 C21 C22 62.3(6) . . . . ?
C4 C5 C21 C22 -116.7(5) . . . . ?
C26 C21 C22 C23 -1.4(6) . . . . ?
C5 C21 C22 C23 179.1(4) . . . . ?
C21 C22 C23 C24 1.7(7) . . . . ?
C22 C23 C24 C25 -1.0(7) . . . . ?
C22 C23 C24 C27 176.8(4) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
C27 C24 C25 C26 -177.6(5) . . . . ?
C24 C25 C26 C21 0.1(8) . . . . ?
C22 C21 C26 C25 0.6(7) . . . . ?
C5 C21 C26 C25 -179.9(4) . . . . ?
C23 C24 C27 C28 49.6(6) . . . . ?
C25 C24 C27 C28 -132.8(5) . . . . ?
C23 C24 C27 C30 171.4(5) . . . . ?
C25 C24 C27 C30 -10.9(7) . . . . ?
C23 C24 C27 C29 -68.7(7) . . . . ?
C25 C24 C27 C29 109.0(6) . . . . ?
C9 C10 C31 C32 -100.4(5) . . . . ?
C11 C10 C31 C32 80.0(6) . . . . ?
C9 C10 C31 C36 82.5(6) . . . . ?
C11 C10 C31 C36 -97.1(6) . . . . ?
C36 C31 C32 C33 -0.4(8) . . . . ?
C10 C31 C32 C33 -177.6(5) . . . . ?
C31 C32 C33 C34 1.9(9) . . . . ?
C32 C33 C34 C35 -0.1(9) . . . . ?
C32 C33 C34 C37 176.2(6) . . . . ?
C33 C34 C35 C36 -3.2(11) . . . . ?
C37 C34 C35 C36 -179.6(7) . . . . ?
C32 C31 C36 C35 -2.9(10) . . . . ?
C10 C31 C36 C35 174.4(6) . . . . ?
C34 C35 C36 C31 4.8(12) . . . . ?
C33 C34 C37 C39 145.4(8) . . . . ?
C35 C34 C37 C39 -38.4(12) . . . . ?
C33 C34 C37 C40 -90.8(9) . . . . ?
C35 C34 C37 C40 85.4(9) . . . . ?
C33 C34 C37 C38 26.4(10) . . . . ?
C35 C34 C37 C38 -157.5(7) . . . . ?
C16 C15 C41 C42 -115.9(5) . . . . ?
C14 C15 C41 C42 63.0(6) . . . . ?
C16 C15 C41 C46 66.1(6) . . . . ?
C14 C15 C41 C46 -115.0(5) . . . . ?
C46 C41 C42 C43 -1.9(7) . . . . ?
C15 C41 C42 C43 -179.9(4) . . . . ?
C41 C42 C43 C44 0.3(8) . . . . ?
C42 C43 C44 C45 1.2(8) . . . . ?
C42 C43 C44 C47 179.5(5) . . . . ?
C43 C44 C45 C46 -1.2(8) . . . . ?
C47 C44 C45 C46 -179.5(5) . . . . ?
C42 C41 C46 C45 1.9(7) . . . . ?
C15 C41 C46 C45 180.0(5) . . . . ?
C44 C45 C46 C41 -0.4(8) . . . . ?
C45 C44 C47 C48 111.2(7) . . . . ?
C43 C44 C47 C48 -67.1(8) . . . . ?
C45 C44 C47 C50 -13.5(8) . . . . ?
C43 C44 C47 C50 168.2(6) . . . . ?
C45 C44 C47 C49 -131.5(6) . . . . ?
C43 C44 C47 C49 50.3(7) . . . . ?
C19 C20 C51 C56 -76.6(6) . . . . ?
C1 C20 C51 C56 99.9(5) . . . . ?
C19 C20 C51 C52 107.4(5) . . . . ?
C1 C20 C51 C52 -76.1(6) . . . . ?
C56 C51 C52 C53 -3.9(7) . . . . ?
C20 C51 C52 C53 172.3(5) . . . . ?
C51 C52 C53 C54 0.3(9) . . . . ?
C52 C53 C54 C55 3.0(8) . . . . ?
C52 C53 C54 C57 -174.4(5) . . . . ?
C53 C54 C55 C56 -2.7(8) . . . . ?
C57 C54 C55 C56 174.5(5) . . . . ?
C52 C51 C56 C55 4.1(7) . . . . ?
C20 C51 C56 C55 -172.1(4) . . . . ?
C54 C55 C56 C51 -0.9(8) . . . . ?
C55 C54 C57 C60 -117.0(6) . . . . ?
C53 C54 C57 C60 60.2(7) . . . . ?
C55 C54 C57 C59 1.8(7) . . . . ?
C53 C54 C57 C59 179.0(5) . . . . ?
C55 C54 C57 C58 122.2(6) . . . . ?
C53 C54 C57 C58 -60.6(7) . . . . ?
F1 C61 C62 F3 65.2(4) . . . . ?
F2 C61 C62 F3 174.2(3) . . . . ?
Rh C61 C62 F3 -61.7(4) . . . . ?
F1 C61 C62 F4 -174.7(3) . . . . ?
F2 C61 C62 F4 -65.7(4) . . . . ?
Rh C61 C62 F4 58.4(4) . . . . ?
F1 C61 C62 C63 -55.4(5) . . . . ?
F2 C61 C62 C63 53.6(5) . . . . ?
Rh C61 C62 C63 177.7(3) . . . . ?
F3 C62 C63 F5 -63.5(5) . . . . ?
F4 C62 C63 F5 -179.3(4) . . . . ?
C61 C62 C63 F5 58.9(5) . . . . ?
F3 C62 C63 F6 173.6(3) . . . . ?
F4 C62 C63 F6 57.8(5) . . . . ?
C61 C62 C63 F6 -64.0(5) . . . . ?
F3 C62 C63 F7 55.7(5) . . . . ?
F4 C62 C63 F7 -60.1(5) . . . . ?
C61 C62 C63 F7 178.1(4) . . . . ?
Cl3' Cl1' C65' Cl2' 96(3) . . . . ?
Cl1' Cl3' C65' Cl2' -97(4) . . . . ?

_refine_diff_density_max         1.674
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.125

_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_ljf026
_database_code_depnum_ccdc_archive 'CCDC 2075149'
loop_
_audit_author_name
_audit_author_address
'Dao-Wun Luo'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C64 H63 F7 N4 O Rh'
_chemical_formula_sum            'C64 H63 F7 N4 O Rh'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            ?
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         1141.10

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   29.171(5)
_cell_length_b                   10.6913(18)
_cell_length_c                   21.741(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.572(9)
_cell_angle_gamma                90
_cell_volume                     6348.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9707
_cell_measurement_theta_min      2.840
_cell_measurement_theta_max      27.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.330
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50400
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.390
_diffrn_reflns_theta_max         28.107
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             14779
_reflns_number_gt                10786
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_max     0.914
_reflns_Friedel_fraction_full    0.957

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1412P)²+39.4422P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.27(8)
_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14779
_refine_ls_number_parameters     709
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0961
_refine_ls_wR_factor_ref         0.2857
_refine_ls_wR_factor_gt          0.2483
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.003

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 0.50279(6) 1.51108(8) 1.53061(8) 0.0463(3) Uani 1 1 d . . . . .
N1 N 0.5177(3) 1.6051(8) 1.4582(4) 0.0332(19) Uani 1 1 d . . . . .
N2 N 0.5727(3) 1.4382(7) 1.5608(5) 0.036(2) Uani 1 1 d . . . . .
N3 N 0.4883(3) 1.4138(8) 1.6015(5) 0.038(2) Uani 1 1 d . . . . .
N4 N 0.4346(3) 1.5822(7) 1.4996(4) 0.0315(18) Uani 1 1 d . . . . .
C1 C 0.4866(5) 1.6858(13) 1.4131(6) 0.043(3) Uani 1 1 d . . . . .
C2 C 0.5100(4) 1.7300(12) 1.3711(6) 0.043(3) Uani 1 1 d . . . . .
H2A H 0.496625 1.787659 1.336131 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5534(5) 1.6788(13) 1.3879(6) 0.046(3) Uani 1 1 d . . . . .
H3A H 0.576621 1.690553 1.366829 0.056 Uiso 1 1 calc R U . . .
C4 C 0.5594(5) 1.6015(9) 1.4442(7) 0.047(3) Uani 1 1 d . . . . .
C5 C 0.6010(5) 1.5319(13) 1.4754(7) 0.039(3) Uani 1 1 d . . . . .
C6 C 0.6034(5) 1.4550(11) 1.5300(8) 0.053(3) Uani 1 1 d . . . . .
C7 C 0.6465(5) 1.3830(14) 1.5657(7) 0.059(3) Uani 1 1 d . . . . .
H7A H 0.675990 1.380817 1.556455 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6383(5) 1.3211(14) 1.6128(8) 0.059(3) Uani 1 1 d . . . . .
H8A H 0.659710 1.263971 1.642822 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5908(4) 1.3569(10) 1.6099(6) 0.037(2) Uani 1 1 d . . . . .
C10 C 0.5670(4) 1.3099(10) 1.6519(5) 0.037(2) Uani 1 1 d . . . . .
C11 C 0.5176(4) 1.3361(9) 1.6459(5) 0.029(2) Uani 1 1 d . U . . .
C12 C 0.4932(5) 1.2850(13) 1.6872(6) 0.047(3) Uani 1 1 d . . . . .
H12A H 0.507262 1.230735 1.723629 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4464(4) 1.3285(12) 1.6649(6) 0.045(3) Uani 1 1 d . . . . .
H13A H 0.420805 1.307702 1.680491 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4443(4) 1.4135(10) 1.6120(5) 0.032(2) Uani 1 1 d . . . . .
C15 C 0.4014(7) 1.4781(14) 1.5764(9) 0.056(4) Uani 1 1 d . . . . .
C16 C 0.3967(4) 1.5564(12) 1.5219(6) 0.043(3) Uani 1 1 d . . . . .
C17 C 0.3530(5) 1.6214(13) 1.4857(7) 0.054(3) Uani 1 1 d . U . . .
H17A H 0.322859 1.620829 1.493391 0.065 Uiso 1 1 calc R U . . .
C18 C 0.3633(5) 1.6843(16) 1.4380(7) 0.063(4) Uani 1 1 d . . . . .
H18A H 0.340724 1.733641 1.404542 0.076 Uiso 1 1 calc R U . . .
C19 C 0.4151(4) 1.6638(9) 1.4463(6) 0.032(2) Uani 1 1 d . . . . .
C20 C 0.4381(5) 1.7090(11) 1.4069(7) 0.044(3) Uani 1 1 d . . . . .
C21 C 0.6432(4) 1.5369(15) 1.4509(7) 0.047(3) Uani 1 1 d . . . . .
C22 C 0.6396(8) 1.4737(19) 1.3941(12) 0.072(6) Uani 1 1 d . . . . .
H22A H 0.610501 1.429595 1.370064 0.086 Uiso 1 1 calc R U . . .
C23 C 0.6815(8) 1.4757(18) 1.3712(11) 0.066(5) Uani 1 1 d . . . . .
H23A H 0.679351 1.434611 1.331525 0.080 Uiso 1 1 calc R U . . .
C24 C 0.7236(5) 1.5370(17) 1.4073(8) 0.057(4) Uani 1 1 d . . . . .
C25 C 0.7259(6) 1.6001(17) 1.4630(9) 0.066(4) Uani 1 1 d . . . . .
H25A H 0.754870 1.644122 1.487235 0.080 Uiso 1 1 calc R U . . .
C26 C 0.6860(5) 1.6007(16) 1.4849(7) 0.057(4) Uani 1 1 d . . . . .
H26A H 0.688341 1.645561 1.523576 0.069 Uiso 1 1 calc R U . . .
C27 C 0.7691(7) 1.537(2) 1.3844(11) 0.087(5) Uani 1 1 d D U . . .
C28 C 0.760(4) 1.620(11) 1.321(4) 0.091(7) Uani 0.20(2) 1 d D U P A 1
H28A H 0.748867 1.703352 1.327788 0.137 Uiso 0.20(2) 1 calc R U P A 1
H28B H 0.791325 1.628730 1.312777 0.137 Uiso 0.20(2) 1 calc R U P A 1
H28C H 0.735938 1.580460 1.282933 0.137 Uiso 0.20(2) 1 calc R U P A 1
C29 C 0.787(4) 1.406(5) 1.376(6) 0.090(9) Uani 0.20(2) 1 d D . P A 1
H29A H 0.815605 1.412523 1.361777 0.136 Uiso 0.20(2) 1 calc R U P A 1
H29B H 0.797023 1.360872 1.418041 0.136 Uiso 0.20(2) 1 calc R U P A 1
H29C H 0.761101 1.359379 1.342956 0.136 Uiso 0.20(2) 1 calc R U P A 1
C30 C 0.813(2) 1.598(9) 1.434(4) 0.087(5) Uani 0.20(2) 1 d D U P A 1
H30A H 0.804308 1.683772 1.442332 0.131 Uiso 0.20(2) 1 calc R U P A 1
H30B H 0.823017 1.550481 1.475018 0.131 Uiso 0.20(2) 1 calc R U P A 1
H30C H 0.839782 1.601010 1.416913 0.131 Uiso 0.20(2) 1 calc R U P A 1
C28' C 0.7788(10) 1.669(3) 1.3646(16) 0.091(7) Uani 0.80(2) 1 d . . P A 2
H28D H 0.782350 1.726640 1.400918 0.137 Uiso 0.80(2) 1 calc R U P A 2
H28E H 0.808970 1.668648 1.354420 0.137 Uiso 0.80(2) 1 calc R U P A 2
H28F H 0.751319 1.695262 1.325785 0.137 Uiso 0.80(2) 1 calc R U P A 2
C29' C 0.7629(9) 1.437(3) 1.3313(14) 0.090(9) Uani 0.80(2) 1 d D . P A 2
H29D H 0.756786 1.355954 1.347630 0.136 Uiso 0.80(2) 1 calc R U P A 2
H29E H 0.735076 1.459734 1.291897 0.136 Uiso 0.80(2) 1 calc R U P A 2
H29F H 0.792727 1.433119 1.320532 0.136 Uiso 0.80(2) 1 calc R U P A 2
C30' C 0.8124(11) 1.504(3) 1.4434(16) 0.087(5) Uani 0.80(2) 1 d D . P A 2
H30D H 0.816738 1.566778 1.477708 0.131 Uiso 0.80(2) 1 calc R U P A 2
H30E H 0.807206 1.421588 1.459903 0.131 Uiso 0.80(2) 1 calc R U P A 2
H30F H 0.841792 1.500923 1.431392 0.131 Uiso 0.80(2) 1 calc R U P A 2
C31 C 0.5946(4) 1.2222(11) 1.7056(6) 0.039(2) Uani 1 1 d . . . . .
C32 C 0.5890(5) 1.0953(12) 1.7016(7) 0.053(3) Uani 1 1 d . . . . .
H32A H 0.569890 1.058592 1.660866 0.064 Uiso 1 1 calc R U . . .
C33 C 0.6114(10) 1.0150(17) 1.7581(11) 0.068(6) Uani 1 1 d . . . . .
H33A H 0.604239 0.928049 1.755288 0.082 Uiso 1 1 calc R U . . .
C34 C 0.6423(4) 1.0640(11) 1.8143(6) 0.039(2) Uani 1 1 d . . . . .
C35 C 0.6483(6) 1.1928(13) 1.8178(7) 0.058(4) Uani 1 1 d . . . . .
H35A H 0.668934 1.229970 1.857538 0.069 Uiso 1 1 calc R U . . .
C36 C 0.6244(6) 1.2688(13) 1.7638(7) 0.055(3) Uani 1 1 d . . . . .
H36A H 0.629210 1.356691 1.768022 0.066 Uiso 1 1 calc R U . . .
C37 C 0.6687(7) 0.9807(19) 1.8745(10) 0.071(5) Uani 1 1 d D U . . .
C38 C 0.6584(18) 0.841(4) 1.851(2) 0.087(7) Uani 0.47(2) 1 d . U P B 1
H38A H 0.674533 0.784737 1.887362 0.130 Uiso 0.47(2) 1 calc R U P B 1
H38B H 0.623031 0.825750 1.834345 0.130 Uiso 0.47(2) 1 calc R U P B 1
H38C H 0.671222 0.826193 1.815195 0.130 Uiso 0.47(2) 1 calc R U P B 1
C39 C 0.717(2) 1.030(4) 1.910(2) 0.104(12) Uani 0.47(2) 1 d . . P B 1
H39A H 0.733433 0.976693 1.948013 0.155 Uiso 0.47(2) 1 calc R U P B 1
H39B H 0.736200 1.031812 1.880970 0.155 Uiso 0.47(2) 1 calc R U P B 1
H39C H 0.714060 1.115113 1.924999 0.155 Uiso 0.47(2) 1 calc R U P B 1
C40 C 0.6521(19) 1.033(5) 1.9322(19) 0.109(10) Uani 0.47(2) 1 d D U P B 1
H40A H 0.667697 0.984181 1.972154 0.163 Uiso 0.47(2) 1 calc R U P B 1
H40B H 0.662024 1.121097 1.940597 0.163 Uiso 0.47(2) 1 calc R U P B 1
H40C H 0.616445 1.027029 1.919197 0.163 Uiso 0.47(2) 1 calc R U P B 1
C38' C 0.6258(12) 0.904(3) 1.8883(19) 0.087(7) Uani 0.53(2) 1 d D . P B 2
H38D H 0.606385 0.858595 1.848511 0.130 Uiso 0.53(2) 1 calc R U P B 2
H38E H 0.640334 0.844157 1.924091 0.130 Uiso 0.53(2) 1 calc R U P B 2
H38F H 0.604670 0.962190 1.900790 0.130 Uiso 0.53(2) 1 calc R U P B 2
C39' C 0.6943(18) 0.874(3) 1.8546(17) 0.104(12) Uani 0.53(2) 1 d . . P B 2
H39D H 0.673953 0.844354 1.810879 0.155 Uiso 0.53(2) 1 calc R U P B 2
H39E H 0.725861 0.903075 1.853584 0.155 Uiso 0.53(2) 1 calc R U P B 2
H39F H 0.699587 0.805838 1.886389 0.155 Uiso 0.53(2) 1 calc R U P B 2
C40' C 0.691(2) 1.037(6) 1.935(2) 0.109(10) Uani 0.53(2) 1 d . . P B 2
H40D H 0.670559 1.104115 1.941321 0.163 Uiso 0.53(2) 1 calc R U P B 2
H40E H 0.696714 0.974418 1.970111 0.163 Uiso 0.53(2) 1 calc R U P B 2
H40F H 0.722988 1.071655 1.937306 0.163 Uiso 0.53(2) 1 calc R U P B 2
C41 C 0.3585(6) 1.4686(15) 1.5969(8) 0.053(3) Uani 1 1 d . . . . .
C42 C 0.3595(7) 1.5322(17) 1.6531(10) 0.061(4) Uani 1 1 d . . . . .
H42A H 0.387313 1.580784 1.677156 0.073 Uiso 1 1 calc R U . . .
C43 C 0.3200(7) 1.5243(15) 1.6735(9) 0.055(4) Uani 1 1 d . . . . .
H43A H 0.321388 1.569151 1.711826 0.065 Uiso 1 1 calc R U . . .
C44 C 0.2789(5) 1.4555(16) 1.6419(8) 0.057(3) Uani 1 1 d . . . . .
C45 C 0.2790(5) 1.3922(15) 1.5886(7) 0.056(3) Uani 1 1 d . . . . .
H45A H 0.251063 1.343514 1.565296 0.068 Uiso 1 1 calc R U . . .
C46 C 0.3180(6) 1.3943(16) 1.5658(7) 0.058(4) Uani 1 1 d . . . . .
H46A H 0.316853 1.344925 1.528903 0.070 Uiso 1 1 calc R U . . .
C47 C 0.2345(5) 1.4502(17) 1.6671(8) 0.059(3) Uani 1 1 d D . . . .
C48 C 0.2283(7) 1.322(2) 1.6887(13) 0.079(7) Uani 0.81(2) 1 d . . P C 1
H48A H 0.226557 1.262822 1.653707 0.118 Uiso 0.81(2) 1 calc R U P C 1
H48B H 0.256180 1.301458 1.728274 0.118 Uiso 0.81(2) 1 calc R U P C 1
H48C H 0.197976 1.318060 1.698467 0.118 Uiso 0.81(2) 1 calc R U P C 1
C49 C 0.2376(7) 1.551(3) 1.7191(10) 0.069(6) Uani 0.81(2) 1 d . . P C 1
H49A H 0.241677 1.633029 1.702038 0.104 Uiso 0.81(2) 1 calc R U P C 1
H49B H 0.207419 1.549618 1.729288 0.104 Uiso 0.81(2) 1 calc R U P C 1
H49C H 0.265623 1.533017 1.759094 0.104 Uiso 0.81(2) 1 calc R U P C 1
C50 C 0.1853(9) 1.491(4) 1.6098(16) 0.095(10) Uani 0.81(2) 1 d . . P C 1
H50A H 0.189228 1.576125 1.595200 0.143 Uiso 0.81(2) 1 calc R U P C 1
H50B H 0.178606 1.433264 1.572733 0.143 Uiso 0.81(2) 1 calc R U P C 1
H50C H 0.158033 1.489792 1.626101 0.143 Uiso 0.81(2) 1 calc R U P C 1
C48' C 0.206(2) 1.341(6) 1.620(3) 0.079(7) Uani 0.19(2) 1 d D . P C 2
H48D H 0.185147 1.284426 1.585912 0.118 Uiso 0.19(2) 1 calc R U P C 2
H48E H 0.240324 1.323213 1.627742 0.118 Uiso 0.19(2) 1 calc R U P C 2
H48F H 0.199259 1.327109 1.660854 0.118 Uiso 0.19(2) 1 calc R U P C 2
C49' C 0.257(3) 1.391(10) 1.737(4) 0.069(6) Uani 0.19(2) 1 d . . P C 2
H49D H 0.231230 1.384393 1.756876 0.104 Uiso 0.19(2) 1 calc R U P C 2
H49E H 0.269640 1.307766 1.734119 0.104 Uiso 0.19(2) 1 calc R U P C 2
H49F H 0.283315 1.444456 1.765160 0.104 Uiso 0.19(2) 1 calc R U P C 2
C50' C 0.194(3) 1.477(18) 1.598(3) 0.095(10) Uani 0.19(2) 1 d D . P C 2
H50D H 0.168549 1.478954 1.554097 0.143 Uiso 0.19(2) 1 calc R U P C 2
H50E H 0.182662 1.521637 1.629040 0.143 Uiso 0.19(2) 1 calc R U P C 2
H50F H 0.223726 1.517741 1.595927 0.143 Uiso 0.19(2) 1 calc R U P C 2
C51 C 0.4103(4) 1.7935(11) 1.3505(6) 0.040(3) Uani 1 1 d . . . . .
C52 C 0.4117(7) 1.9173(15) 1.3550(8) 0.067(4) Uani 1 1 d . . . . .
H52A H 0.430929 1.952397 1.396137 0.080 Uiso 1 1 calc R U . . .
C53 C 0.3885(8) 1.9968(13) 1.3067(10) 0.056(5) Uani 1 1 d . . . . .
H53A H 0.389911 2.084408 1.314477 0.067 Uiso 1 1 calc R U . . .
C54 C 0.3614(5) 1.9473(12) 1.2427(7) 0.046(3) Uani 1 1 d . . . . .
C55 C 0.3563(5) 1.8186(15) 1.2391(7) 0.053(3) Uani 1 1 d . . . . .
H55A H 0.335577 1.782143 1.199186 0.063 Uiso 1 1 calc R U . . .
C56 C 0.3800(4) 1.7418(12) 1.2910(6) 0.046(3) Uani 1 1 d . . . . .
H56A H 0.375968 1.653704 1.286485 0.055 Uiso 1 1 calc R U . . .
C57 C 0.3377(8) 2.027(2) 1.1846(9) 0.067(4) Uani 1 1 d D U . . .
C58 C 0.2963(11) 2.102(4) 1.1925(17) 0.087(8) Uani 0.56(2) 1 d . . P D 1
H58A H 0.273263 2.045386 1.202297 0.130 Uiso 0.56(2) 1 calc R U P D 1
H58B H 0.309491 2.161493 1.228711 0.130 Uiso 0.56(2) 1 calc R U P D 1
H58C H 0.279219 2.147468 1.151793 0.130 Uiso 0.56(2) 1 calc R U P D 1
C59 C 0.3079(12) 1.960(3) 1.1211(13) 0.063(5) Uani 0.56(2) 1 d . . P D 1
H59A H 0.283133 1.906849 1.128968 0.095 Uiso 0.56(2) 1 calc R U P D 1
H59B H 0.291813 2.021819 1.087202 0.095 Uiso 0.56(2) 1 calc R U P D 1
H59C H 0.329743 1.907754 1.106337 0.095 Uiso 0.56(2) 1 calc R U P D 1
C60 C 0.3770(14) 2.110(3) 1.1686(19) 0.092(9) Uani 0.56(2) 1 d . . P D 1
H60A H 0.360531 2.162101 1.129935 0.138 Uiso 0.56(2) 1 calc R U P D 1
H60B H 0.393618 2.164256 1.206276 0.138 Uiso 0.56(2) 1 calc R U P D 1
H60C H 0.401050 2.056175 1.159718 0.138 Uiso 0.56(2) 1 calc R U P D 1
C58' C 0.2812(10) 1.986(4) 1.157(3) 0.087(8) Uani 0.44(2) 1 d D U P D 2
H58D H 0.266103 2.006915 1.189567 0.130 Uiso 0.44(2) 1 calc R U P D 2
H58E H 0.264164 2.029750 1.115947 0.130 Uiso 0.44(2) 1 calc R U P D 2
H58F H 0.278910 1.895215 1.149322 0.130 Uiso 0.44(2) 1 calc R U P D 2
C59' C 0.3708(15) 2.002(3) 1.1405(16) 0.063(5) Uani 0.44(2) 1 d . U P D 2
H59D H 0.358095 2.050815 1.099872 0.095 Uiso 0.44(2) 1 calc R U P D 2
H59E H 0.404644 2.026809 1.164940 0.095 Uiso 0.44(2) 1 calc R U P D 2
H59F H 0.369863 1.912669 1.129601 0.095 Uiso 0.44(2) 1 calc R U P D 2
C60' C 0.324(2) 2.153(4) 1.205(2) 0.092(9) Uani 0.44(2) 1 d . U P D 2
H60D H 0.303365 2.140605 1.231468 0.138 Uiso 0.44(2) 1 calc R U P D 2
H60E H 0.353547 2.198568 1.229990 0.138 Uiso 0.44(2) 1 calc R U P D 2
H60F H 0.305545 2.200798 1.165157 0.138 Uiso 0.44(2) 1 calc R U P D 2
C61 C 0.5273(7) 1.6696(15) 1.5946(10) 0.076(3) Uani 1 1 d . U . . .
C62 C 0.5818(7) 1.7088(16) 1.6122(11) 0.076(3) Uani 1 1 d . . . . .
C63 C 0.5101(8) 1.6825(17) 1.6455(11) 0.076(3) Uani 1 1 d . . . . .
F1 F 0.5054(7) 1.7830(10) 1.5507(8) 0.126(5) Uani 1 1 d . U . . .
F2 F 0.5976(4) 1.7100(15) 1.5628(7) 0.120(5) Uani 1 1 d . . . . .
F3 F 0.5923(5) 1.8126(15) 1.6435(9) 0.140(6) Uani 1 1 d . . . . .
F4 F 0.6078(4) 1.6197(14) 1.6562(6) 0.108(4) Uani 1 1 d . . . . .
F5 F 0.5253(11) 1.7935(17) 1.6799(10) 0.232(14) Uani 1 1 d . . . . .
F6 F 0.5284(6) 1.6028(16) 1.6943(6) 0.130(5) Uani 1 1 d . . . . .
F7 F 0.4632(6) 1.6767(12) 1.6308(7) 0.110(4) Uani 1 1 d . . . . .
O O 0.4784(3) 1.3534(8) 1.4652(5) 0.0509(19) Uani 1 1 d . . . . .
C64 C 0.4276(7) 1.319(2) 1.4403(11) 0.0509(19) Uani 0.67(2) 1 d . . P E 1
H64A H 0.423153 1.245648 1.411576 0.076 Uiso 0.67(2) 1 calc R U P E 1
H64B H 0.416903 1.298238 1.477097 0.076 Uiso 0.67(2) 1 calc R U P E 1
H64C H 0.408101 1.388620 1.415323 0.076 Uiso 0.67(2) 1 calc R U P E 1
C64' C 0.4937(14) 1.241(4) 1.505(2) 0.0509(19) Uani 0.33(2) 1 d . . P E 2
H64D H 0.483302 1.166743 1.477377 0.076 Uiso 0.33(2) 1 calc R U P E 2
H64E H 0.529401 1.240602 1.526417 0.076 Uiso 0.33(2) 1 calc R U P E 2
H64F H 0.478565 1.240013 1.539054 0.076 Uiso 0.33(2) 1 calc R U P E 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
Rh N4 2.012(9) . ?
Rh N3 2.023(11) . ?
Rh N1 2.039(9) . ?
Rh N2 2.064(9) . ?
Rh C61 2.149(17) . ?
Rh O 2.159(9) . ?
N1 C4 1.354(16) . ?
N1 C1 1.381(14) . ?
N2 C9 1.333(15) . ?
N2 C6 1.304(18) . ?
N3 C11 1.331(14) . ?
N3 C14 1.383(13) . ?
N4 C16 1.381(13) . ?
N4 C19 1.401(13) . ?
C1 C20 1.394(17) . ?
C1 C2 1.402(18) . ?
C2 C3 1.307(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.436(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(17) . ?
C5 C6 1.42(2) . ?
C5 C21 1.505(16) . ?
C6 C7 1.446(15) . ?
C7 C8 1.312(19) . ?
C7 H7A 0.9500 . ?
C8 C9 1.416(15) . ?
C8 H8A 0.9500 . ?
C9 C10 1.419(16) . ?
C10 C11 1.429(15) . ?
C10 C31 1.494(16) . ?
C11 C12 1.434(16) . ?
C12 C13 1.360(17) . ?
C12 H12A 0.9500 . ?
C13 C14 1.449(15) . ?
C13 H13A 0.9500 . ?
C14 C15 1.401(18) . ?
C15 C16 1.417(19) . ?
C15 C41 1.47(2) . ?
C16 C17 1.423(17) . ?
C17 C18 1.36(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.475(16) . ?
C18 H18A 0.9500 . ?
C19 C20 1.349(17) . ?
C20 C51 1.510(18) . ?
C21 C26 1.38(2) . ?
C21 C22 1.38(3) . ?
C22 C23 1.47(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.37(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.37(2) . ?
C24 C27 1.57(2) . ?
C25 C26 1.403(19) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C29' 1.53(3) . ?
C27 C29 1.54(4) . ?
C27 C28' 1.53(4) . ?
C27 C30' 1.49(4) . ?
C27 C30 1.50(4) . ?
C27 C28 1.59(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31 C36 1.352(19) . ?
C31 C32 1.366(18) . ?
C32 C33 1.45(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.34(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.387(19) . ?
C34 C37 1.547(19) . ?
C35 C36 1.40(2) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C40' 1.39(5) . ?
C37 C39' 1.51(5) . ?
C37 C39 1.45(6) . ?
C37 C38 1.57(6) . ?
C37 C40 1.60(3) . ?
C37 C38' 1.61(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41 C42 1.39(2) . ?
C41 C46 1.39(2) . ?
C42 C43 1.38(2) . ?
C42 H42A 0.9500 . ?
C43 C44 1.37(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.34(2) . ?
C44 C47 1.58(2) . ?
C45 C46 1.39(2) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.48(3) . ?
C47 C49 1.54(3) . ?
C47 C50 1.60(3) . ?
C47 C50' 1.58(3) . ?
C47 C48' 1.59(3) . ?
C47 C49' 1.57(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48' C50' 1.54(18) . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
C51 C52 1.33(2) . ?
C51 C56 1.399(18) . ?
C52 C53 1.34(2) . ?
C52 H52A 0.9500 . ?
C53 C54 1.44(2) . ?
C53 H53A 0.9500 . ?
C54 C55 1.38(2) . ?
C54 C57 1.48(2) . ?
C55 C56 1.370(17) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C60 1.58(4) . ?
C57 C59' 1.60(4) . ?
C57 C59 1.53(4) . ?
C57 C58 1.51(4) . ?
C57 C58' 1.60(3) . ?
C57 C60' 1.52(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C58' H58D 0.9800 . ?
C58' H58E 0.9800 . ?
C58' H58F 0.9800 . ?
C59' H59D 0.9800 . ?
C59' H59E 0.9800 . ?
C59' H59F 0.9800 . ?
C60' H60D 0.9800 . ?
C60' H60E 0.9800 . ?
C60' H60F 0.9800 . ?
C61 C63 1.37(3) . ?
C61 C62 1.56(3) . ?
C61 F1 1.54(2) . ?
C62 F3 1.28(2) . ?
C62 F4 1.37(2) . ?
C62 F2 1.31(2) . ?
C63 F7 1.29(2) . ?
C63 F6 1.32(2) . ?
C63 F5 1.39(2) . ?
O C64' 1.46(4) . ?
O C64 1.44(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64' H64D 0.9800 . ?
C64' H64E 0.9800 . ?
C64' H64F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Rh N3 90.2(4) . . ?
N4 Rh N1 90.5(4) . . ?
N3 Rh N1 178.6(4) . . ?
N4 Rh N2 179.0(5) . . ?
N3 Rh N2 90.6(4) . . ?
N1 Rh N2 88.7(4) . . ?
N4 Rh C61 89.1(6) . . ?
N3 Rh C61 91.4(6) . . ?
N1 Rh C61 89.9(6) . . ?
N2 Rh C61 91.4(6) . . ?
N4 Rh O 90.9(3) . . ?
N3 Rh O 89.5(4) . . ?
N1 Rh O 89.2(4) . . ?
N2 Rh O 88.5(3) . . ?
C61 Rh O 179.1(7) . . ?
C4 N1 C1 106.1(10) . . ?
C4 N1 Rh 127.7(7) . . ?
C1 N1 Rh 126.2(8) . . ?
C9 N2 C6 110.6(9) . . ?
C9 N2 Rh 124.7(8) . . ?
C6 N2 Rh 124.3(8) . . ?
C11 N3 C14 106.0(9) . . ?
C11 N3 Rh 128.5(7) . . ?
C14 N3 Rh 125.6(7) . . ?
C16 N4 C19 105.9(8) . . ?
C16 N4 Rh 128.7(7) . . ?
C19 N4 Rh 125.3(7) . . ?
N1 C1 C20 124.8(12) . . ?
N1 C1 C2 108.8(10) . . ?
C20 C1 C2 126.1(12) . . ?
C3 C2 C1 108.9(11) . . ?
C3 C2 H2A 125.6 . . ?
C1 C2 H2A 125.6 . . ?
C2 C3 C4 107.2(12) . . ?
C2 C3 H3A 126.4 . . ?
C4 C3 H3A 126.4 . . ?
N1 C4 C5 127.5(11) . . ?
N1 C4 C3 109.0(10) . . ?
C5 C4 C3 123.5(12) . . ?
C4 C5 C6 119.8(11) . . ?
C4 C5 C21 119.6(11) . . ?
C6 C5 C21 120.6(11) . . ?
N2 C6 C5 131.7(10) . . ?
N2 C6 C7 106.0(11) . . ?
C5 C6 C7 122.2(13) . . ?
C8 C7 C6 108.9(12) . . ?
C8 C7 H7A 125.5 . . ?
C6 C7 H7A 125.5 . . ?
C7 C8 C9 105.8(10) . . ?
C7 C8 H8A 127.1 . . ?
C9 C8 H8A 127.1 . . ?
N2 C9 C10 127.0(10) . . ?
N2 C9 C8 108.5(10) . . ?
C10 C9 C8 124.5(11) . . ?
C9 C10 C11 125.3(10) . . ?
C9 C10 C31 118.3(10) . . ?
C11 C10 C31 116.3(10) . . ?
N3 C11 C12 111.1(10) . . ?
N3 C11 C10 123.8(10) . . ?
C12 C11 C10 125.1(10) . . ?
C13 C12 C11 107.6(10) . . ?
C13 C12 H12A 126.2 . . ?
C11 C12 H12A 126.2 . . ?
C12 C13 C14 104.9(10) . . ?
C12 C13 H13A 127.6 . . ?
C14 C13 H13A 127.6 . . ?
N3 C14 C15 127.6(11) . . ?
N3 C14 C13 110.4(9) . . ?
C15 C14 C13 121.9(11) . . ?
C14 C15 C16 123.8(14) . . ?
C14 C15 C41 119.2(12) . . ?
C16 C15 C41 116.9(11) . . ?
N4 C16 C17 112.3(10) . . ?
N4 C16 C15 124.0(10) . . ?
C17 C16 C15 123.7(11) . . ?
C18 C17 C16 105.6(12) . . ?
C18 C17 H17A 127.2 . . ?
C16 C17 H17A 127.2 . . ?
C17 C18 C19 109.0(11) . . ?
C17 C18 H18A 125.5 . . ?
C19 C18 H18A 125.5 . . ?
C20 C19 N4 126.8(10) . . ?
C20 C19 C18 125.9(11) . . ?
N4 C19 C18 107.1(9) . . ?
C19 C20 C1 126.1(12) . . ?
C19 C20 C51 118.9(10) . . ?
C1 C20 C51 115.0(11) . . ?
C26 C21 C22 119.3(14) . . ?
C26 C21 C5 121.7(14) . . ?
C22 C21 C5 119.0(16) . . ?
C21 C22 C23 119(2) . . ?
C21 C22 H22A 120.6 . . ?
C23 C22 H22A 120.5 . . ?
C24 C23 C22 120(2) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 119.8(14) . . ?
C25 C24 C27 119.9(18) . . ?
C23 C24 C27 120.3(17) . . ?
C24 C25 C26 121.0(18) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
C21 C26 C25 121.1(16) . . ?
C21 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C29' C27 C28' 114(2) . . ?
C29' C27 C30' 109(2) . . ?
C28' C27 C30' 106(2) . . ?
C29' C27 C24 110(2) . . ?
C29 C27 C24 114(4) . . ?
C28' C27 C24 110.4(17) . . ?
C30' C27 C24 106.4(17) . . ?
C29 C27 C30 104(5) . . ?
C24 C27 C30 112(3) . . ?
C29 C27 C28 111(6) . . ?
C24 C27 C28 112(4) . . ?
C30 C27 C28 102(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.4 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C36 C31 C32 116.7(12) . . ?
C36 C31 C10 119.5(11) . . ?
C32 C31 C10 123.6(12) . . ?
C31 C32 C33 121.7(14) . . ?
C31 C32 H32A 119.2 . . ?
C33 C32 H32A 119.2 . . ?
C34 C33 C32 119.8(16) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C33 C34 C35 117.9(13) . . ?
C33 C34 C37 121.4(15) . . ?
C35 C34 C37 120.7(14) . . ?
C34 C35 C36 121.0(12) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
C31 C36 C35 122.6(13) . . ?
C31 C36 H36A 118.7 . . ?
C35 C36 H36A 118.7 . . ?
C40' C37 C39' 119(3) . . ?
C40' C37 C34 119(3) . . ?
C39' C37 C34 110.0(19) . . ?
C34 C37 C39 110(2) . . ?
C34 C37 C38 107(2) . . ?
C39 C37 C38 124(3) . . ?
C34 C37 C40 105(2) . . ?
C39 C37 C40 88(4) . . ?
C38 C37 C40 121(3) . . ?
C40' C37 C38' 101(3) . . ?
C39' C37 C38' 99(3) . . ?
C34 C37 C38' 105.3(16) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.4 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38' H38D 109.5 . . ?
C37 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37 C39' H39D 109.5 . . ?
C37 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C37 C40' H40D 109.5 . . ?
C37 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C37 C40' H40F 109.4 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C42 C41 C46 117.5(15) . . ?
C42 C41 C15 118.3(17) . . ?
C46 C41 C15 124.1(17) . . ?
C43 C42 C41 119.5(18) . . ?
C43 C42 H42A 120.3 . . ?
C41 C42 H42A 120.3 . . ?
C42 C43 C44 123.8(17) . . ?
C42 C43 H43A 118.1 . . ?
C44 C43 H43A 118.1 . . ?
C45 C44 C43 115.9(15) . . ?
C45 C44 C47 122.2(16) . . ?
C43 C44 C47 121.8(15) . . ?
C44 C45 C46 123.3(15) . . ?
C44 C45 H45A 118.3 . . ?
C46 C45 H45A 118.3 . . ?
C41 C46 C45 119.8(15) . . ?
C41 C46 H46A 120.1 . . ?
C45 C46 H46A 120.1 . . ?
C48 C47 C49 113.2(18) . . ?
C48 C47 C44 110.6(13) . . ?
C49 C47 C44 112.8(15) . . ?
C48 C47 C50 109(2) . . ?
C49 C47 C50 100.8(17) . . ?
C44 C47 C50 109.9(16) . . ?
C44 C47 C50' 95(4) . . ?
C44 C47 C48' 97(2) . . ?
C50' C47 C48' 58(8) . . ?
C44 C47 C49' 104(3) . . ?
C50' C47 C49' 157(7) . . ?
C48' C47 C49' 106(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C50' C48' C47 61(4) . . ?
C50' C48' H48D 109.5 . . ?
C47 C48' H48D 170.2 . . ?
C50' C48' H48E 109.5 . . ?
C47 C48' H48E 75.6 . . ?
H48D C48' H48E 109.5 . . ?
C50' C48' H48F 109.5 . . ?
C47 C48' H48F 75.6 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47 C49' H49D 109.5 . . ?
C47 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C47 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C48' C50' C47 61(4) . . ?
C48' C50' H50D 109.5 . . ?
C47 C50' H50D 170.6 . . ?
C48' C50' H50E 109.5 . . ?
C47 C50' H50E 75.4 . . ?
H50D C50' H50E 109.5 . . ?
C48' C50' H50F 109.5 . . ?
C47 C50' H50F 75.4 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C52 C51 C56 117.1(12) . . ?
C52 C51 C20 122.9(13) . . ?
C56 C51 C20 120.0(11) . . ?
C51 C52 C53 125.7(17) . . ?
C51 C52 H52A 117.2 . . ?
C53 C52 H52A 117.2 . . ?
C52 C53 C54 118.7(14) . . ?
C52 C53 H53A 120.6 . . ?
C54 C53 H53A 120.6 . . ?
C55 C54 C53 115.6(12) . . ?
C55 C54 C57 121.0(14) . . ?
C53 C54 C57 123.3(14) . . ?
C56 C55 C54 122.5(14) . . ?
C56 C55 H55A 118.8 . . ?
C54 C55 H55A 118.8 . . ?
C55 C56 C51 119.8(13) . . ?
C55 C56 H56A 120.1 . . ?
C51 C56 H56A 120.1 . . ?
C60 C57 C54 110.8(19) . . ?
C59' C57 C54 102.6(18) . . ?
C60 C57 C59 107(2) . . ?
C54 C57 C59 116.8(19) . . ?
C60 C57 C58 113(3) . . ?
C54 C57 C58 111(2) . . ?
C59 C57 C58 97(2) . . ?
C59' C57 C58' 119(3) . . ?
C54 C57 C58' 106(2) . . ?
C59' C57 C60' 127(3) . . ?
C54 C57 C60' 111(2) . . ?
C58' C57 C60' 90(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C58' H58D 109.5 . . ?
C57 C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
C57 C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C57 C59' H59D 109.5 . . ?
C57 C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
C57 C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C57 C60' H60D 109.5 . . ?
C57 C60' H60E 109.5 . . ?
H60D C60' H60E 109.5 . . ?
C57 C60' H60F 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C63 C61 C62 113.9(18) . . ?
C63 C61 F1 103.5(14) . . ?
C62 C61 F1 96.0(15) . . ?
C63 C61 Rh 117.9(13) . . ?
C62 C61 Rh 116.8(10) . . ?
F1 C61 Rh 104.4(12) . . ?
F3 C62 F4 105.1(19) . . ?
F3 C62 F2 109.8(17) . . ?
F4 C62 F2 108.1(15) . . ?
F3 C62 C61 113.4(14) . . ?
F4 C62 C61 104.5(15) . . ?
F2 C62 C61 115.2(18) . . ?
F7 C63 F6 105.3(17) . . ?
F7 C63 F5 106.6(17) . . ?
F6 C63 F5 99(2) . . ?
F7 C63 C61 117(2) . . ?
F6 C63 C61 115.1(17) . . ?
F5 C63 C61 112.3(16) . . ?
C64' O Rh 106.8(16) . . ?
C64 O Rh 120.4(9) . . ?
O C64 H64A 109.5 . . ?
O C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O C64' H64D 109.5 . . ?
O C64' H64E 109.5 . . ?
H64D C64' H64E 109.5 . . ?
O C64' H64F 109.5 . . ?
H64D C64' H64F 109.5 . . ?
H64E C64' H64F 109.5 . . ?

_refine_diff_density_max         1.187
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.139



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
