# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_p21n
_database_code_depnum_ccdc_archive 'CCDC 1046417'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H100 F12 Ir4 N12 O16 S4'
_chemical_formula_weight         2898.99

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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                   14.964(8)
_cell_length_b                   24.495(14)
_cell_length_c                   15.987(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.982(6)
_cell_angle_gamma                90
_cell_volume                     5507(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3687
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      20.93

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.981
_shelx_estimated_absorpt_T_min   0.369
_shelx_estimated_absorpt_T_max   0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3690
_exptl_absorpt_correction_T_max  0.4357
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26893
_diffrn_reflns_av_unetI/netI     0.1427
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.205
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9651
_reflns_number_gt                5419
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1600P)²+0.7406P] 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         9651
_refine_ls_number_parameters     680
_refine_ls_number_restraints     712
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0832
_refine_ls_wR_factor_ref         0.2374
_refine_ls_wR_factor_gt          0.2069
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_restrained_S_all      0.835
_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
Ir1 Ir 0.74056(4) 0.43369(2) 0.48656(4) 0.0441(2) Uani 1 1 d . U . . .
Ir2 Ir 0.75349(4) 0.62477(3) 0.72928(4) 0.0455(2) Uani 1 1 d . U . . .
N6 N 0.6307(9) 0.5713(5) 0.6981(7) 0.045(3) Uani 1 1 d . U . . .
O2 O 0.6466(8) 0.6786(5) 0.7252(7) 0.055(2) Uani 1 1 d . U . . .
O1 O 0.7684(7) 0.4499(4) 0.6229(7) 0.052(2) Uani 1 1 d . U . . .
N1 N 0.5661(9) 0.4257(5) 0.5409(8) 0.043(3) Uani 1 1 d . U . . .
N5 N 0.6839(8) 0.6910(5) 0.5590(8) 0.045(3) Uani 1 1 d . U . . .
C27 C 0.7452(10) 0.6116(5) 0.5345(8) 0.041(3) Uani 1 1 d D U . . .
N2 N 0.6022(9) 0.4417(5) 0.4825(7) 0.042(2) Uani 1 1 d . U . . .
N3 N 0.7558(8) 0.5215(5) 0.4800(8) 0.041(2) Uani 1 1 d . U . . .
C31 C 0.7184(11) 0.4246(6) 0.6630(10) 0.047(3) Uani 1 1 d . U . . .
C25 C 0.6176(11) 0.5403(7) 0.7624(10) 0.055(4) Uani 1 1 d . U . . .
H25 H 0.6666 0.5374 0.8169 0.066 Uiso 1 1 calc R U . . .
C30 C 0.7867(11) 0.5428(5) 0.4187(10) 0.050(3) Uani 1 1 d D U . . .
H30 H 0.7985 0.5196 0.3776 0.060 Uiso 1 1 calc R U . . .
N4 N 0.7164(9) 0.6446(5) 0.5954(8) 0.043(2) Uani 1 1 d . U . . .
C26 C 0.7337(11) 0.5549(5) 0.5372(10) 0.050(3) Uani 1 1 d D U . . .
H26 H 0.7105 0.5399 0.5791 0.060 Uiso 1 1 calc R U . . .
C21 C 0.5610(9) 0.5769(6) 0.6226(10) 0.046(3) Uani 1 1 d D U . . .
H21 H 0.5700 0.5999 0.5800 0.055 Uiso 1 1 calc R U . . .
C14 C 0.6449(11) 0.7292(6) 0.5968(10) 0.049(3) Uani 1 1 d . U . . .
C42 C 0.8537(14) 0.3760(7) 0.5181(14) 0.067(3) Uani 1 1 d . U . . .
C41 C 0.8563(13) 0.4061(7) 0.4444(12) 0.059(3) Uani 1 1 d . U . . .
C43 C 0.7733(15) 0.3495(7) 0.4953(14) 0.067(3) Uani 1 1 d . U . . .
C50 C 0.7477(16) 0.4187(9) 0.2805(10) 0.088(6) Uani 1 1 d D U . . .
H50A H 0.7389 0.4575 0.2795 0.132 Uiso 1 1 calc R U . . .
H50B H 0.6901 0.4016 0.2433 0.132 Uiso 1 1 calc R U . . .
H50C H 0.7984 0.4101 0.2587 0.132 Uiso 1 1 calc R U . . .
C45 C 0.7725(13) 0.3979(6) 0.3751(10) 0.060(3) Uani 1 1 d D U . . .
C47 C 0.9331(18) 0.3743(11) 0.6074(15) 0.126(9) Uani 1 1 d . U . . .
H47A H 0.9065 0.3725 0.6541 0.188 Uiso 1 1 calc R U . . .
H47B H 0.9712 0.4067 0.6145 0.188 Uiso 1 1 calc R U . . .
H47C H 0.9720 0.3427 0.6101 0.188 Uiso 1 1 calc R U . . .
C48 C 0.7410(17) 0.3079(8) 0.5534(18) 0.101(7) Uani 1 1 d . U . . .
H48A H 0.7754 0.2743 0.5576 0.152 Uiso 1 1 calc R U . . .
H48B H 0.6741 0.3010 0.5264 0.152 Uiso 1 1 calc R U . . .
H48C H 0.7537 0.3227 0.6119 0.152 Uiso 1 1 calc R U . . .
C44 C 0.7177(12) 0.3595(7) 0.4037(14) 0.071(4) Uani 1 1 d D U . . .
C34 C 0.6217(11) 0.4118(6) 0.6240(9) 0.042(3) Uani 1 1 d . U . . .
C33 C 0.7196(11) 0.3879(7) 0.8041(10) 0.056(4) Uani 1 1 d D U . . .
H33 H 0.7512 0.3824 0.8646 0.067 Uiso 1 1 calc R U . . .
C32 C 0.7711(11) 0.4117(6) 0.7549(9) 0.053(4) Uani 1 1 d D U . . .
H32 H 0.8358 0.4188 0.7801 0.064 Uiso 1 1 calc R U . . .
C36 C 0.6251(12) 0.3720(6) 0.7691(11) 0.053(4) Uani 1 1 d . U . . .
C35 C 0.5730(11) 0.3852(6) 0.6774(10) 0.048(3) Uani 1 1 d . U . . .
C40 C 0.4781(12) 0.3686(7) 0.6429(11) 0.060(4) Uani 1 1 d D U . . .
H40 H 0.4415 0.3781 0.5850 0.073 Uiso 1 1 calc R U . . .
C37 C 0.5800(11) 0.3451(8) 0.8194(11) 0.068(5) Uani 1 1 d D U . . .
H37 H 0.6145 0.3369 0.8785 0.082 Uiso 1 1 calc R U . . .
C9 C 0.9463(13) 0.6682(9) 0.6927(14) 0.080(5) Uani 1 1 d . U . . .
H9A H 0.9134 0.7012 0.6673 0.119 Uiso 1 1 calc R U . . .
H9B H 0.9420 0.6426 0.6460 0.119 Uiso 1 1 calc R U . . .
H9C H 1.0119 0.6764 0.7246 0.119 Uiso 1 1 calc R U . . .
C4 C 0.9015(12) 0.6438(7) 0.7559(11) 0.059(3) Uani 1 1 d . U . . .
C6 C 0.8519(13) 0.5306(6) 0.8948(11) 0.072(5) Uani 1 1 d D U . . .
H6A H 0.8082 0.5055 0.8554 0.108 Uiso 1 1 calc R U . . .
H6B H 0.8303 0.5395 0.9432 0.108 Uiso 1 1 calc R U . . .
H6C H 0.9137 0.5141 0.9177 0.108 Uiso 1 1 calc R U . . .
C3 C 0.8685(12) 0.6750(5) 0.8142(11) 0.060(3) Uani 1 1 d D U . . .
C5 C 0.8901(11) 0.5867(7) 0.7730(11) 0.056(3) Uani 1 1 d . U . . .
C1 C 0.8573(12) 0.5824(6) 0.8440(10) 0.059(3) Uani 1 1 d D U . . .
C10 C 0.9346(12) 0.5429(8) 0.7328(13) 0.072(5) Uani 1 1 d . U . . .
H10A H 1.0008 0.5395 0.7674 0.108 Uiso 1 1 calc R U . . .
H10B H 0.9277 0.5527 0.6728 0.108 Uiso 1 1 calc R U . . .
H10C H 0.9033 0.5086 0.7328 0.108 Uiso 1 1 calc R U . . .
C2 C 0.8347(12) 0.6367(7) 0.8677(11) 0.056(3) Uani 1 1 d . U . . .
C8 C 0.8645(15) 0.7369(5) 0.8183(13) 0.077(5) Uani 1 1 d D U . . .
H8A H 0.9116 0.7496 0.8723 0.116 Uiso 1 1 calc R U . . .
H8B H 0.8025 0.7480 0.8171 0.116 Uiso 1 1 calc R U . . .
H8C H 0.8768 0.7523 0.7681 0.116 Uiso 1 1 calc R U . . .
C11 C 0.6216(12) 0.7211(6) 0.6747(11) 0.053(3) Uani 1 1 d . U . . .
C15 C 0.5702(11) 0.8196(7) 0.5746(11) 0.058(3) Uani 1 1 d . U . . .
C16 C 0.6255(12) 0.7804(6) 0.5486(11) 0.053(3) Uani 1 1 d . U . . .
C12 C 0.5662(11) 0.7603(6) 0.6971(11) 0.059(4) Uani 1 1 d D U . . .
H12 H 0.5471 0.7539 0.7458 0.070 Uiso 1 1 calc R U . . .
C13 C 0.5383(11) 0.8086(6) 0.6493(11) 0.061(4) Uani 1 1 d D U . . .
H13 H 0.4998 0.8335 0.6650 0.073 Uiso 1 1 calc R U . . .
C22 C 0.4733(9) 0.5501(6) 0.6018(9) 0.044(3) Uani 1 1 d D U . . .
C23 C 0.4584(10) 0.5167(7) 0.6676(8) 0.051(4) Uani 1 1 d D U . . .
H23 H 0.4013 0.4982 0.6570 0.061 Uiso 1 1 calc R U . . .
C24 C 0.5324(11) 0.5123(7) 0.7496(9) 0.063(4) Uani 1 1 d D U . . .
H24 H 0.5250 0.4911 0.7950 0.076 Uiso 1 1 calc R U . . .
C29 C 0.8022(12) 0.5989(5) 0.4134(11) 0.054(4) Uani 1 1 d D U . . .
H29 H 0.8255 0.6124 0.3705 0.065 Uiso 1 1 calc R U . . .
C28 C 0.7825(11) 0.6342(7) 0.4732(9) 0.051(3) Uani 1 1 d D U . . .
H28 H 0.7938 0.6715 0.4723 0.061 Uiso 1 1 calc R U . . .
C20 C 0.5508(12) 0.8706(7) 0.5352(10) 0.066(4) Uani 1 1 d D U . . .
H20 H 0.5149 0.8956 0.5540 0.080 Uiso 1 1 calc R U . . .
C39 C 0.4375(14) 0.3376(9) 0.6946(13) 0.086(6) Uani 1 1 d D U . . .
H39 H 0.3778 0.3220 0.6679 0.103 Uiso 1 1 calc R U . . .
C17 C 0.6595(13) 0.7935(7) 0.4809(12) 0.068(4) Uani 1 1 d . U . . .
H17 H 0.6955 0.7684 0.4623 0.081 Uiso 1 1 calc R U . . .
C19 C 0.5855(13) 0.8843(7) 0.4669(11) 0.078(5) Uani 1 1 d D U . . .
H19 H 0.5735 0.9185 0.4399 0.094 Uiso 1 1 calc R U . . .
C38 C 0.4849(11) 0.3299(8) 0.7850(12) 0.075(5) Uani 1 1 d D U . . .
H38 H 0.4541 0.3151 0.8213 0.090 Uiso 1 1 calc R U . . .
C7 C 0.7962(13) 0.6520(9) 0.9407(10) 0.077(5) Uani 1 1 d . U . . .
H7A H 0.7539 0.6239 0.9464 0.115 Uiso 1 1 calc R U . . .
H7B H 0.7624 0.6859 0.9260 0.115 Uiso 1 1 calc R U . . .
H7C H 0.8480 0.6558 0.9959 0.115 Uiso 1 1 calc R U . . .
C18 C 0.6390(14) 0.8451(8) 0.4405(12) 0.076(5) Uani 1 1 d D U . . .
H18 H 0.6617 0.8536 0.3947 0.091 Uiso 1 1 calc R U . . .
C46 C 0.9401(16) 0.4408(9) 0.4410(17) 0.098(7) Uani 1 1 d . U . . .
H46A H 0.9948 0.4179 0.4506 0.147 Uiso 1 1 calc R U . . .
H46B H 0.9543 0.4683 0.4866 0.147 Uiso 1 1 calc R U . . .
H46C H 0.9238 0.4581 0.3838 0.147 Uiso 1 1 calc R U . . .
C49 C 0.6202(14) 0.3370(10) 0.3504(17) 0.119(9) Uani 1 1 d D U . . .
H49A H 0.5765 0.3666 0.3285 0.179 Uiso 1 1 calc R U . . .
H49B H 0.5980 0.3140 0.3879 0.179 Uiso 1 1 calc R U . . .
H49C H 0.6244 0.3160 0.3012 0.179 Uiso 1 1 calc R U . . .
O1S O 0.8746(12) 0.5357(7) 0.2615(9) 0.105(5) Uani 1 1 d D U . . .
S1S S 0.8474(5) 0.5562(3) 0.1726(4) 0.0973(18) Uani 1 1 d D U . . .
O3S O 0.9026(15) 0.5494(13) 0.1192(13) 0.213(10) Uani 1 1 d D U . . .
O2S O 0.830(2) 0.6145(7) 0.1747(18) 0.225(10) Uani 1 1 d D U . . .
S2S S 0.0422(9) 0.2361(5) 0.5514(8) 0.183(5) Uani 1 1 d D U . . .
O4S O 0.095(2) 0.2394(11) 0.4965(17) 0.230(12) Uani 1 1 d D U . . .
O5S O 0.070(2) 0.2539(10) 0.6410(14) 0.243(13) Uani 1 1 d D U . . .
C2S C 0.025(2) 0.1645(8) 0.5609(18) 0.226(14) Uiso 1 1 d D U . . .
F4S F -0.031(2) 0.1469(10) 0.4812(13) 0.251(13) Uani 1 1 d D U . . .
F5S F -0.027(2) 0.1563(13) 0.613(2) 0.289(14) Uiso 1 1 d D U . . .
F6S F 0.109(2) 0.1458(15) 0.613(2) 0.333(17) Uiso 1 1 d D U . . .
C1S C 0.7272(14) 0.5338(12) 0.1173(14) 0.165(7) Uani 1 1 d D U . . .
F1S F 0.6770(13) 0.5487(14) 0.1704(17) 0.280(12) Uani 1 1 d D U . . .
F2S F 0.737(2) 0.4796(10) 0.1011(17) 0.277(11) Uani 1 1 d D U . . .
F3S F 0.6898(14) 0.5578(12) 0.0358(15) 0.244(11) Uani 1 1 d D U . . .
O6S O -0.0563(19) 0.2509(14) 0.509(3) 0.37(2) Uani 1 1 d D 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 N2 2.058(13) . ?
Ir1 O1 2.112(10) . ?
Ir1 C43 2.113(17) . ?
Ir1 C42 2.130(17) . ?
Ir1 N3 2.170(12) . ?
Ir1 C41 2.170(17) . ?
Ir1 C45 2.181(15) . ?
Ir1 C44 2.206(16) . ?
Ir2 O2 2.057(11) . ?
Ir2 N4 2.077(12) . ?
Ir2 C5 2.136(16) . ?
Ir2 C2 2.149(16) . ?
Ir2 C4 2.158(17) . ?
Ir2 N6 2.171(12) . ?
Ir2 C3 2.173(16) . ?
Ir2 C1 2.215(14) . ?
N6 C21 1.305(18) . ?
N6 C25 1.345(18) . ?
O2 C11 1.292(18) . ?
O1 C31 1.297(17) . ?
N1 N2 1.289(16) . ?
N1 C34 1.348(17) . ?
N5 N4 1.293(16) . ?
N5 C14 1.350(18) . ?
C27 C28 1.398(9) . ?
C27 C26 1.404(9) . ?
C27 N4 1.439(17) . ?
N2 C22 1.448(17) 3_666 ?
N3 C30 1.324(18) . ?
N3 C26 1.348(18) . ?
C31 C34 1.40(2) . ?
C31 C32 1.45(2) . ?
C25 C24 1.40(2) . ?
C30 C29 1.402(9) . ?
C21 C22 1.401(9) . ?
C14 C11 1.42(2) . ?
C14 C16 1.45(2) . ?
C42 C43 1.30(3) . ?
C42 C41 1.40(2) . ?
C42 C47 1.51(3) . ?
C41 C45 1.38(2) . ?
C41 C46 1.53(2) . ?
C43 C44 1.44(3) . ?
C43 C48 1.56(2) . ?
C50 C45 1.516(10) . ?
C45 C44 1.42(2) . ?
C44 C49 1.520(10) . ?
C34 C35 1.45(2) . ?
C33 C36 1.39(2) . ?
C33 C32 1.402(9) . ?
C36 C37 1.38(2) . ?
C36 C35 1.44(2) . ?
C35 C40 1.40(2) . ?
C40 C39 1.404(10) . ?
C37 C38 1.390(10) . ?
C9 C4 1.51(2) . ?
C4 C3 1.42(2) . ?
C4 C5 1.45(2) . ?
C6 C1 1.524(10) . ?
C3 C2 1.47(2) . ?
C3 C8 1.520(9) . ?
C5 C1 1.39(2) . ?
C5 C10 1.52(2) . ?
C1 C2 1.45(2) . ?
C2 C7 1.51(2) . ?
C11 C12 1.39(2) . ?
C15 C20 1.38(2) . ?
C15 C16 1.42(2) . ?
C15 C13 1.45(2) . ?
C16 C17 1.38(2) . ?
C12 C13 1.393(9) . ?
C22 C23 1.409(19) . ?
C22 N2 1.448(17) 3_666 ?
C23 C24 1.401(9) . ?
C29 C28 1.39(2) . ?
C20 C19 1.401(10) . ?
C39 C38 1.39(2) . ?
C17 C18 1.41(2) . ?
C19 C18 1.405(10) . ?
O1S S1S 1.430(12) . ?
S1S O3S 1.386(14) . ?
S1S O2S 1.456(15) . ?
S1S C1S 1.797(18) . ?
S2S O4S 1.371(16) . ?
S2S O5S 1.417(16) . ?
S2S O6S 1.442(18) . ?
S2S C2S 1.789(17) . ?
C2S F5S 1.324(18) . ?
C2S F4S 1.332(18) . ?
C2S F6S 1.332(19) . ?
C1S F3S 1.362(17) . ?
C1S F1S 1.363(18) . ?
C1S F2S 1.371(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 O1 81.7(4) . . ?
N2 Ir1 C43 107.6(6) . . ?
O1 Ir1 C43 98.9(6) . . ?
N2 Ir1 C42 141.2(6) . . ?
O1 Ir1 C42 91.1(6) . . ?
C43 Ir1 C42 35.8(7) . . ?
N2 Ir1 N3 91.5(4) . . ?
O1 Ir1 N3 82.9(4) . . ?
C43 Ir1 N3 160.9(6) . . ?
C42 Ir1 N3 125.6(6) . . ?
N2 Ir1 C41 157.1(6) . . ?
O1 Ir1 C41 118.8(6) . . ?
C43 Ir1 C41 61.7(7) . . ?
C42 Ir1 C41 38.1(7) . . ?
N3 Ir1 C41 100.7(5) . . ?
N2 Ir1 C45 120.8(6) . . ?
O1 Ir1 C45 153.9(5) . . ?
C43 Ir1 C45 63.4(6) . . ?
C42 Ir1 C45 63.2(7) . . ?
N3 Ir1 C45 107.6(5) . . ?
C41 Ir1 C45 36.9(6) . . ?
N2 Ir1 C44 96.4(6) . . ?
O1 Ir1 C44 135.2(6) . . ?
C43 Ir1 C44 38.8(7) . . ?
C42 Ir1 C44 62.8(8) . . ?
N3 Ir1 C44 141.7(6) . . ?
C41 Ir1 C44 62.2(7) . . ?
C45 Ir1 C44 37.9(6) . . ?
O2 Ir2 N4 83.5(4) . . ?
O2 Ir2 C5 159.6(5) . . ?
N4 Ir2 C5 109.2(6) . . ?
O2 Ir2 C2 96.0(5) . . ?
N4 Ir2 C2 152.5(6) . . ?
C5 Ir2 C2 65.3(6) . . ?
O2 Ir2 C4 127.0(6) . . ?
N4 Ir2 C4 92.7(6) . . ?
C5 Ir2 C4 39.4(6) . . ?
C2 Ir2 C4 65.6(7) . . ?
O2 Ir2 N6 77.9(5) . . ?
N4 Ir2 N6 89.9(5) . . ?
C5 Ir2 N6 116.9(6) . . ?
C2 Ir2 N6 117.1(6) . . ?
C4 Ir2 N6 155.0(6) . . ?
O2 Ir2 C3 95.6(5) . . ?
N4 Ir2 C3 112.8(6) . . ?
C5 Ir2 C3 65.0(6) . . ?
C2 Ir2 C3 39.7(6) . . ?
C4 Ir2 C3 38.2(6) . . ?
N6 Ir2 C3 155.8(6) . . ?
O2 Ir2 C1 130.1(5) . . ?
N4 Ir2 C1 145.9(6) . . ?
C5 Ir2 C1 37.1(6) . . ?
C2 Ir2 C1 38.9(6) . . ?
C4 Ir2 C1 63.6(6) . . ?
N6 Ir2 C1 101.9(5) . . ?
C3 Ir2 C1 64.3(6) . . ?
C21 N6 C25 119.1(13) . . ?
C21 N6 Ir2 119.7(9) . . ?
C25 N6 Ir2 119.8(10) . . ?
C11 O2 Ir2 126.3(10) . . ?
C31 O1 Ir1 118.5(9) . . ?
N2 N1 C34 121.3(13) . . ?
N4 N5 C14 124.2(13) . . ?
C28 C27 C26 119.7(14) . . ?
C28 C27 N4 122.4(12) . . ?
C26 C27 N4 117.9(11) . . ?
N1 N2 C22 109.3(11) . 3_666 ?
N1 N2 Ir1 127.9(10) . . ?
C22 N2 Ir1 120.0(9) 3_666 . ?
C30 N3 C26 119.5(12) . . ?
C30 N3 Ir1 119.6(9) . . ?
C26 N3 Ir1 120.9(9) . . ?
O1 C31 C34 124.7(14) . . ?
O1 C31 C32 113.6(13) . . ?
C34 C31 C32 121.7(14) . . ?
N6 C25 C24 121.9(14) . . ?
N3 C30 C29 122.5(14) . . ?
N5 N4 C27 110.0(11) . . ?
N5 N4 Ir2 126.6(9) . . ?
C27 N4 Ir2 121.9(8) . . ?
N3 C26 C27 121.3(14) . . ?
N6 C21 C22 123.9(14) . . ?
N5 C14 C11 124.7(14) . . ?
N5 C14 C16 113.7(14) . . ?
C11 C14 C16 121.6(15) . . ?
C43 C42 C41 108.4(19) . . ?
C43 C42 C47 127(2) . . ?
C41 C42 C47 125(2) . . ?
C43 C42 Ir1 71.4(11) . . ?
C41 C42 Ir1 72.5(10) . . ?
C47 C42 Ir1 123.1(14) . . ?
C45 C41 C42 108.7(16) . . ?
C45 C41 C46 125.8(18) . . ?
C42 C41 C46 125.5(19) . . ?
C45 C41 Ir1 72.0(10) . . ?
C42 C41 Ir1 69.4(10) . . ?
C46 C41 Ir1 126.1(13) . . ?
C42 C43 C44 111.0(16) . . ?
C42 C43 C48 127(2) . . ?
C44 C43 C48 122(2) . . ?
C42 C43 Ir1 72.8(11) . . ?
C44 C43 Ir1 74.1(10) . . ?
C48 C43 Ir1 124.4(12) . . ?
C41 C45 C44 107.7(14) . . ?
C41 C45 C50 126.8(18) . . ?
C44 C45 C50 124.8(18) . . ?
C41 C45 Ir1 71.1(10) . . ?
C44 C45 Ir1 72.1(9) . . ?
C50 C45 Ir1 129.3(12) . . ?
C45 C44 C43 104.2(15) . . ?
C45 C44 C49 127(2) . . ?
C43 C44 C49 128(2) . . ?
C45 C44 Ir1 70.1(9) . . ?
C43 C44 Ir1 67.1(10) . . ?
C49 C44 Ir1 123.9(14) . . ?
N1 C34 C31 125.3(14) . . ?
N1 C34 C35 115.3(13) . . ?
C31 C34 C35 119.2(13) . . ?
C36 C33 C32 124.8(15) . . ?
C33 C32 C31 116.6(15) . . ?
C37 C36 C33 122.2(14) . . ?
C37 C36 C35 119.8(15) . . ?
C33 C36 C35 118.0(15) . . ?
C40 C35 C36 117.4(14) . . ?
C40 C35 C34 123.0(14) . . ?
C36 C35 C34 119.5(14) . . ?
C35 C40 C39 120.7(16) . . ?
C36 C37 C38 122.3(16) . . ?
C3 C4 C5 107.9(15) . . ?
C3 C4 C9 124.0(17) . . ?
C5 C4 C9 128.0(17) . . ?
C3 C4 Ir2 71.5(10) . . ?
C5 C4 Ir2 69.5(9) . . ?
C9 C4 Ir2 127.7(12) . . ?
C4 C3 C2 107.7(13) . . ?
C4 C3 C8 126.4(17) . . ?
C2 C3 C8 125.8(16) . . ?
C4 C3 Ir2 70.3(9) . . ?
C2 C3 Ir2 69.2(9) . . ?
C8 C3 Ir2 123.9(12) . . ?
C1 C5 C4 108.9(15) . . ?
C1 C5 C10 128.5(17) . . ?
C4 C5 C10 120.5(17) . . ?
C1 C5 Ir2 74.6(10) . . ?
C4 C5 Ir2 71.1(9) . . ?
C10 C5 Ir2 132.9(12) . . ?
C5 C1 C2 108.9(14) . . ?
C5 C1 C6 126.7(16) . . ?
C2 C1 C6 124.4(16) . . ?
C5 C1 Ir2 68.3(9) . . ?
C2 C1 Ir2 68.1(8) . . ?
C6 C1 Ir2 132.9(12) . . ?
C1 C2 C3 106.0(14) . . ?
C1 C2 C7 127.6(16) . . ?
C3 C2 C7 126.0(16) . . ?
C1 C2 Ir2 73.0(9) . . ?
C3 C2 Ir2 71.0(9) . . ?
C7 C2 Ir2 126.7(12) . . ?
O2 C11 C12 117.7(14) . . ?
O2 C11 C14 123.9(15) . . ?
C12 C11 C14 118.4(15) . . ?
C20 C15 C16 122.0(17) . . ?
C20 C15 C13 117.6(16) . . ?
C16 C15 C13 120.2(15) . . ?
C17 C16 C15 118.7(16) . . ?
C17 C16 C14 123.8(16) . . ?
C15 C16 C14 117.5(15) . . ?
C11 C12 C13 122.6(16) . . ?
C12 C13 C15 119.1(16) . . ?
C21 C22 C23 118.0(13) . . ?
C21 C22 N2 121.7(12) . 3_666 ?
C23 C22 N2 120.2(11) . 3_666 ?
C24 C23 C22 117.8(14) . . ?
C25 C24 C23 119.2(14) . . ?
C28 C29 C30 119.3(14) . . ?
C29 C28 C27 117.6(14) . . ?
C15 C20 C19 119.8(17) . . ?
C38 C39 C40 121.1(18) . . ?
C16 C17 C18 119.2(18) . . ?
C20 C19 C18 118.1(17) . . ?
C39 C38 C37 117.8(16) . . ?
C19 C18 C17 122.3(18) . . ?
O3S S1S O1S 122.8(12) . . ?
O3S S1S O2S 106.5(19) . . ?
O1S S1S O2S 108.3(13) . . ?
O3S S1S C1S 111.5(15) . . ?
O1S S1S C1S 106.2(11) . . ?
O2S S1S C1S 98.7(17) . . ?
O4S S2S O5S 127(2) . . ?
O4S S2S O6S 114(3) . . ?
O5S S2S O6S 107(2) . . ?
O4S S2S C2S 104.2(14) . . ?
O5S S2S C2S 102.5(14) . . ?
O6S S2S C2S 97.5(16) . . ?
F5S C2S F4S 104(3) . . ?
F5S C2S F6S 101(3) . . ?
F4S C2S F6S 129(3) . . ?
F5S C2S S2S 109(2) . . ?
F4S C2S S2S 107.3(19) . . ?
F6S C2S S2S 105(2) . . ?
F3S C1S F1S 110(2) . . ?
F3S C1S F2S 106(2) . . ?
F1S C1S F2S 120(3) . . ?
F3S C1S S1S 110.7(17) . . ?
F1S C1S S1S 106.5(16) . . ?
F2S C1S S1S 103.5(17) . . ?

_refine_diff_density_max         3.731
_refine_diff_density_min         -2.302
_refine_diff_density_rms         0.234

####################################################################### 
# 
# 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_P21N
_database_code_depnum_ccdc_archive 'CCDC 1046418'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H100 F12 N12 O16 Rh4 S4'
_chemical_formula_weight         2541.83

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   14.940(4)
_cell_length_b                   24.403(6)
_cell_length_c                   15.917(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.611(3)
_cell_angle_gamma                90
_cell_volume                     5467(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4951
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      22.98

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.758
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8510
_exptl_absorpt_correction_T_max  0.8948
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33536
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.152
_diffrn_reflns_theta_max         27.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             12591
_reflns_number_gt                7412
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1000P)²+0.2555P] 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         12591
_refine_ls_number_parameters     695
_refine_ls_number_restraints     709
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2075
_refine_ls_wR_factor_gt          0.1871
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.074
_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 0.25549(4) 0.12632(2) 0.72764(3) 0.03630(15) Uani 1 1 d . U . . .
Rh2 Rh 0.24130(3) -0.06629(2) 0.48882(3) 0.03519(15) Uani 1 1 d . U . . .
S1S S 0.5341(3) 0.73524(19) 0.5536(3) 0.1344(14) Uani 1 1 d . U . . .
S2S S 0.65339(19) 0.94274(11) 0.83065(18) 0.0765(7) Uani 1 1 d . U . . .
N1 N 0.0646(4) -0.0747(2) 0.5424(3) 0.0347(11) Uani 1 1 d . U . . .
N2 N 0.0986(4) -0.05850(19) 0.4821(3) 0.0340(11) Uani 1 1 d . U . . .
N3 N 0.2193(4) 0.1460(2) 0.5930(3) 0.0355(11) Uani 1 1 d . U . . .
N4 N 0.1890(4) 0.1931(2) 0.5579(4) 0.0378(12) Uani 1 1 d . U . . .
N5 N 0.2562(4) 0.0221(2) 0.4775(3) 0.0364(11) Uani 1 1 d . U . . .
N6 N 0.1330(4) 0.0714(2) 0.6996(4) 0.0396(11) Uani 1 1 d . U . . .
O1 O 0.2660(3) -0.04933(18) 0.6240(3) 0.0411(10) Uani 1 1 d . U . . .
O2 O 0.1485(3) 0.18147(19) 0.7263(3) 0.0481(11) Uani 1 1 d . U . . .
O3 O 0.5844(11) 0.7419(5) 0.5011(8) 0.202(5) Uani 1 1 d . U . . .
O4 O 0.5608(10) 0.7532(5) 0.6395(8) 0.204(5) Uani 1 1 d . U . . .
O5 O 0.4380(13) 0.7511(8) 0.5087(13) 0.331(10) Uani 1 1 d . U . . .
O6 O 0.6283(5) 0.9680(3) 0.7451(4) 0.0849(19) Uani 1 1 d . U . . .
O7 O 0.6677(8) 0.8853(3) 0.8311(8) 0.164(4) Uani 1 1 d . U . . .
O8 O 0.5989(6) 0.9573(5) 0.8843(5) 0.137(3) Uani 1 1 d . U . . .
F1 F 0.4731(12) 0.6503(7) 0.6156(8) 0.282(7) Uani 1 1 d . U . . .
F2 F 0.5976(13) 0.6418(6) 0.5895(12) 0.279(6) Uani 1 1 d . U . . .
F3 F 0.4773(10) 0.6416(4) 0.4893(7) 0.218(5) Uani 1 1 d . U . . .
F4 F 0.8077(6) 0.9455(4) 0.9708(6) 0.176(4) Uani 1 1 d . U . . .
F5 F 0.8285(6) 0.9591(5) 0.8469(7) 0.205(4) Uani 1 1 d . U . . .
C1 C 0.3597(6) -0.1220(3) 0.5231(6) 0.0599(18) Uani 1 1 d . U . . .
C2 C 0.3596(5) -0.0935(3) 0.4474(6) 0.0523(16) Uani 1 1 d . U . . .
C3 C 0.2730(6) -0.1033(3) 0.3769(5) 0.0505(16) Uani 1 1 d . U . . .
C4 C 0.2189(6) -0.1409(3) 0.4097(6) 0.0572(17) Uani 1 1 d . U . . .
C5 C 0.2715(6) -0.1519(3) 0.5000(6) 0.0565(17) Uani 1 1 d . U . . .
C6 C 0.4399(7) -0.1205(4) 0.6152(7) 0.094(3) Uani 1 1 d . U . . .
H6A H 0.4778 -0.1531 0.6225 0.141 Uiso 1 1 calc R U . . .
H6B H 0.4123 -0.1187 0.6616 0.141 Uiso 1 1 calc R U . . .
H6C H 0.4791 -0.0889 0.6184 0.141 Uiso 1 1 calc R U . . .
C7 C 0.4421(6) -0.0599(4) 0.4411(9) 0.095(4) Uani 1 1 d . U . . .
H7A H 0.4527 -0.0294 0.4813 0.143 Uiso 1 1 calc R U . . .
H7B H 0.4278 -0.0467 0.3812 0.143 Uiso 1 1 calc R U . . .
H7C H 0.4981 -0.0823 0.4568 0.143 Uiso 1 1 calc R U . . .
C8 C 0.2502(8) -0.0848(4) 0.2829(5) 0.082(3) Uani 1 1 d . U . . .
H8A H 0.2822 -0.0508 0.2818 0.123 Uiso 1 1 calc R U . . .
H8B H 0.1829 -0.0796 0.2565 0.123 Uiso 1 1 calc R U . . .
H8C H 0.2710 -0.1120 0.2499 0.123 Uiso 1 1 calc R U . . .
C9 C 0.1261(6) -0.1647(4) 0.3564(8) 0.094(3) Uani 1 1 d . U . . .
H9A H 0.0949 -0.1409 0.3073 0.140 Uiso 1 1 calc R U . . .
H9B H 0.0872 -0.1688 0.3934 0.140 Uiso 1 1 calc R U . . .
H9C H 0.1359 -0.2000 0.3342 0.140 Uiso 1 1 calc R U . . .
C10 C 0.2472(8) -0.1917(4) 0.5592(7) 0.096(3) Uani 1 1 d . U . . .
H10A H 0.2730 -0.2269 0.5533 0.144 Uiso 1 1 calc R U . . .
H10B H 0.1794 -0.1943 0.5428 0.144 Uiso 1 1 calc R U . . .
H10C H 0.2736 -0.1795 0.6199 0.144 Uiso 1 1 calc R U . . .
C11 C 0.3944(5) 0.0883(3) 0.7694(5) 0.0465(15) Uani 1 1 d . U . . .
C12 C 0.3586(5) 0.0842(3) 0.8436(5) 0.0442(14) Uani 1 1 d . U . . .
C13 C 0.3406(5) 0.1383(3) 0.8661(5) 0.0482(15) Uani 1 1 d . U . . .
C14 C 0.3688(5) 0.1760(3) 0.8111(5) 0.0472(15) Uani 1 1 d . U . . .
C15 C 0.4052(5) 0.1454(3) 0.7538(5) 0.0444(14) Uani 1 1 d . U . . .
C16 C 0.4322(5) 0.0417(3) 0.7298(6) 0.059(2) Uani 1 1 d . U . . .
H16A H 0.4186 0.0482 0.6672 0.089 Uiso 1 1 calc R U . . .
H16B H 0.4024 0.0082 0.7378 0.089 Uiso 1 1 calc R U . . .
H16C H 0.4996 0.0389 0.7588 0.089 Uiso 1 1 calc R U . . .
C17 C 0.3529(6) 0.0327(3) 0.8906(5) 0.0562(19) Uani 1 1 d . U . . .
H17A H 0.4159 0.0191 0.9207 0.084 Uiso 1 1 calc R U . . .
H17B H 0.3175 0.0060 0.8481 0.084 Uiso 1 1 calc R U . . .
H17C H 0.3217 0.0396 0.9333 0.084 Uiso 1 1 calc R U . . .
C18 C 0.3002(6) 0.1537(3) 0.9376(5) 0.063(2) Uani 1 1 d . U . . .
H18A H 0.3472 0.1732 0.9843 0.095 Uiso 1 1 calc R U . . .
H18B H 0.2820 0.1212 0.9616 0.095 Uiso 1 1 calc R U . . .
H18C H 0.2455 0.1767 0.9125 0.095 Uiso 1 1 calc R U . . .
C19 C 0.3664(7) 0.2373(3) 0.8148(7) 0.073(3) Uani 1 1 d . U . . .
H19A H 0.3070 0.2490 0.8197 0.109 Uiso 1 1 calc R U . . .
H19B H 0.3731 0.2522 0.7614 0.109 Uiso 1 1 calc R U . . .
H19C H 0.4176 0.2500 0.8657 0.109 Uiso 1 1 calc R U . . .
C20 C 0.4475(6) 0.1682(4) 0.6885(6) 0.065(2) Uani 1 1 d . U . . .
H20A H 0.4269 0.2054 0.6747 0.098 Uiso 1 1 calc R U . . .
H20B H 0.4272 0.1467 0.6349 0.098 Uiso 1 1 calc R U . . .
H20C H 0.5155 0.1672 0.7138 0.098 Uiso 1 1 calc R U . . .
C21 C 0.2168(5) -0.0742(2) 0.6651(4) 0.0379(13) Uani 1 1 d . U . . .
C22 C 0.2649(5) -0.0871(3) 0.7570(5) 0.0438(15) Uani 1 1 d . U . . .
H22 H 0.3290 -0.0787 0.7831 0.053 Uiso 1 1 calc R U . . .
C23 C 0.2179(5) -0.1113(3) 0.8061(4) 0.0458(15) Uani 1 1 d . U . . .
H23 H 0.2508 -0.1187 0.8659 0.055 Uiso 1 1 calc R U . . .
C24 C 0.1209(5) -0.1260(3) 0.7705(5) 0.0468(15) Uani 1 1 d . U . . .
C25 C 0.0760(6) -0.1536(3) 0.8239(5) 0.0602(19) Uani 1 1 d . U . . .
H25 H 0.1089 -0.1600 0.8840 0.072 Uiso 1 1 calc R U . . .
C26 C -0.0156(6) -0.1707(3) 0.7867(6) 0.068(2) Uani 1 1 d . U . . .
H26 H -0.0454 -0.1880 0.8222 0.081 Uiso 1 1 calc R U . . .
C27 C -0.0652(6) -0.1628(4) 0.6968(6) 0.066(2) Uani 1 1 d . U . . .
H27 H -0.1259 -0.1771 0.6710 0.079 Uiso 1 1 calc R U . . .
C28 C -0.0225(5) -0.1331(3) 0.6455(5) 0.058(2) Uani 1 1 d . U . . .
H28 H -0.0576 -0.1250 0.5865 0.070 Uiso 1 1 calc R U . . .
C29 C 0.0710(5) -0.1151(3) 0.6806(4) 0.0418(14) Uani 1 1 d . U . . .
C30 C 0.1200(5) -0.0878(3) 0.6265(4) 0.0378(13) Uani 1 1 d . U . . .
C31 C 0.1248(4) 0.2231(3) 0.6747(5) 0.0414(14) Uani 1 1 d . U . . .
C32 C 0.1519(5) 0.2314(3) 0.5973(4) 0.0395(14) Uani 1 1 d . U . . .
C33 C 0.1271(5) 0.2829(3) 0.5486(5) 0.0445(15) Uani 1 1 d . U . . .
C34 C 0.1613(6) 0.2969(3) 0.4795(5) 0.0571(19) Uani 1 1 d . U . . .
H34 H 0.1977 0.2718 0.4609 0.069 Uiso 1 1 calc R U . . .
C35 C 0.1412(6) 0.3481(3) 0.4385(6) 0.062(2) Uani 1 1 d . U . . .
H35 H 0.1641 0.3565 0.3925 0.074 Uiso 1 1 calc R U . . .
C36 C 0.0886(6) 0.3862(3) 0.4647(6) 0.066(2) Uani 1 1 d . U . . .
H36 H 0.0765 0.4202 0.4370 0.080 Uiso 1 1 calc R U . . .
C37 C 0.0539(5) 0.3739(3) 0.5322(5) 0.0531(17) Uani 1 1 d . U . . .
H37 H 0.0179 0.3997 0.5497 0.064 Uiso 1 1 calc R U . . .
C38 C 0.0721(5) 0.3227(3) 0.5749(5) 0.0475(15) Uani 1 1 d . U . . .
C39 C 0.0402(5) 0.3097(3) 0.6484(5) 0.0527(17) Uani 1 1 d . U . . .
H39 H 0.0002 0.3342 0.6632 0.063 Uiso 1 1 calc R U . . .
C40 C 0.0660(5) 0.2637(3) 0.6966(5) 0.0484(16) Uani 1 1 d . U . . .
H40 H 0.0456 0.2578 0.7450 0.058 Uiso 1 1 calc R U . . .
C41 C 0.2389(4) 0.0567(2) 0.5362(4) 0.0342(13) Uani 1 1 d . U . . .
H41 H 0.2196 0.0419 0.5812 0.041 Uiso 1 1 calc R U . . .
C42 C 0.2482(4) 0.1119(3) 0.5334(4) 0.0370(13) Uani 1 1 d . U . . .
C43 C 0.2814(5) 0.1345(3) 0.4676(5) 0.0419(15) Uani 1 1 d . U . . .
H43 H 0.2900 0.1721 0.4642 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3005(5) 0.0992(3) 0.4093(5) 0.0442(16) Uani 1 1 d . U . . .
H44 H 0.3244 0.1126 0.3663 0.053 Uiso 1 1 calc R U . . .
C45 C 0.2847(5) 0.0445(3) 0.4137(5) 0.0424(15) Uani 1 1 d . U . . .
H45 H 0.2942 0.0216 0.3707 0.051 Uiso 1 1 calc R U . . .
C51 C 0.0638(4) 0.0750(2) 0.6209(4) 0.0366(13) Uani 1 1 d . U . . .
H51 H 0.0752 0.0953 0.5761 0.044 Uiso 1 1 calc R U . . .
C52 C -0.0245(4) 0.0502(2) 0.6020(4) 0.0355(13) Uani 1 1 d . U . . .
C53 C -0.0403(5) 0.0187(3) 0.6684(4) 0.0493(17) Uani 1 1 d . U . . .
H53 H -0.0980 0.0009 0.6586 0.059 Uiso 1 1 calc R U . . .
C54 C 0.0317(6) 0.0145(4) 0.7487(5) 0.062(2) Uani 1 1 d . U . . .
H54 H 0.0234 -0.0064 0.7944 0.074 Uiso 1 1 calc R U . . .
C55 C 0.1155(5) 0.0411(3) 0.7615(5) 0.0516(17) Uani 1 1 d . U . . .
H55 H 0.1630 0.0378 0.8168 0.062 Uiso 1 1 calc R U . . .
C1S C 0.5154(15) 0.6669(9) 0.5642(13) 0.154(4) Uani 1 1 d . U . . .
C2S C 0.7670(10) 0.9646(7) 0.8878(9) 0.125(4) Uani 1 1 d . U . . .
F6 F 0.7664(9) 1.0221(4) 0.9013(6) 0.195(4) Uani 1 1 d . 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 N3 2.084(5) . ?
Rh1 O2 2.084(4) . ?
Rh1 C14 2.142(7) . ?
Rh1 C13 2.163(7) . ?
Rh1 C11 2.164(7) . ?
Rh1 C15 2.183(7) . ?
Rh1 N6 2.190(5) . ?
Rh1 C12 2.219(7) . ?
Rh2 O1 2.099(4) . ?
Rh2 N2 2.107(5) . ?
Rh2 C5 2.133(7) . ?
Rh2 C1 2.151(7) . ?
Rh2 C4 2.175(7) . ?
Rh2 N5 2.182(5) . ?
Rh2 C2 2.187(6) . ?
Rh2 C3 2.187(6) . ?
S1S O3 1.308(12) . ?
S1S O4 1.362(11) . ?
S1S O5 1.426(15) . ?
S1S C1S 1.71(2) . ?
S2S O8 1.408(8) . ?
S2S O7 1.419(9) . ?
S2S O6 1.426(6) . ?
S2S C2S 1.720(15) . ?
N1 N2 1.289(6) . ?
N1 C30 1.355(8) . ?
N2 C52 1.437(8) 3_556 ?
N3 N4 1.292(7) . ?
N3 C42 1.432(7) . ?
N4 C32 1.344(8) . ?
N5 C45 1.341(7) . ?
N5 C41 1.347(7) . ?
N6 C55 1.327(8) . ?
N6 C51 1.333(8) . ?
O1 C21 1.288(7) . ?
O2 C31 1.280(8) . ?
F1 C1S 1.257(17) . ?
F2 C1S 1.31(2) . ?
F3 C1S 1.293(18) . ?
F4 C2S 1.339(13) . ?
F5 C2S 1.298(15) . ?
C1 C2 1.391(11) . ?
C1 C5 1.441(11) . ?
C1 C6 1.551(12) . ?
C2 C3 1.419(11) . ?
C2 C7 1.511(11) . ?
C3 C4 1.432(10) . ?
C3 C8 1.488(11) . ?
C4 C5 1.414(11) . ?
C4 C9 1.480(11) . ?
C5 C10 1.480(10) . ?
C11 C15 1.434(10) . ?
C11 C12 1.454(10) . ?
C11 C16 1.500(9) . ?
C12 C13 1.417(9) . ?
C12 C17 1.479(9) . ?
C13 C14 1.428(9) . ?
C13 C18 1.505(10) . ?
C14 C15 1.421(9) . ?
C14 C19 1.497(10) . ?
C15 C20 1.494(10) . ?
C21 C30 1.407(9) . ?
C21 C22 1.432(9) . ?
C22 C23 1.349(9) . ?
C23 C24 1.414(10) . ?
C24 C29 1.400(9) . ?
C24 C25 1.417(9) . ?
C25 C26 1.360(11) . ?
C26 C27 1.386(11) . ?
C27 C28 1.395(10) . ?
C28 C29 1.391(10) . ?
C29 C30 1.464(9) . ?
C31 C32 1.433(9) . ?
C31 C40 1.443(9) . ?
C32 C33 1.459(9) . ?
C33 C34 1.400(10) . ?
C33 C38 1.422(9) . ?
C34 C35 1.395(10) . ?
C35 C36 1.370(12) . ?
C36 C37 1.373(11) . ?
C37 C38 1.405(10) . ?
C38 C39 1.439(10) . ?
C39 C40 1.341(10) . ?
C41 C42 1.356(8) . ?
C42 C43 1.414(8) . ?
C43 C44 1.364(9) . ?
C44 C45 1.363(9) . ?
C51 C52 1.389(8) . ?
C52 C53 1.390(8) . ?
C52 N2 1.437(8) 3_556 ?
C53 C54 1.371(10) . ?
C54 C55 1.362(10) . ?
C2S F6 1.420(17) . ?

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 Rh1 O2 84.70(19) . . ?
N3 Rh1 C14 112.7(2) . . ?
O2 Rh1 C14 94.8(2) . . ?
N3 Rh1 C13 151.4(2) . . ?
O2 Rh1 C13 96.3(2) . . ?
C14 Rh1 C13 38.7(3) . . ?
N3 Rh1 C11 107.8(2) . . ?
O2 Rh1 C11 158.9(2) . . ?
C14 Rh1 C11 64.9(3) . . ?
C13 Rh1 C11 64.5(3) . . ?
N3 Rh1 C15 92.4(2) . . ?
O2 Rh1 C15 126.7(2) . . ?
C14 Rh1 C15 38.3(2) . . ?
C13 Rh1 C15 64.1(3) . . ?
C11 Rh1 C15 38.5(3) . . ?
N3 Rh1 N6 91.2(2) . . ?
O2 Rh1 N6 78.91(19) . . ?
C14 Rh1 N6 154.8(2) . . ?
C13 Rh1 N6 117.1(2) . . ?
C11 Rh1 N6 116.7(2) . . ?
C15 Rh1 N6 154.4(2) . . ?
N3 Rh1 C12 146.1(2) . . ?
O2 Rh1 C12 128.6(2) . . ?
C14 Rh1 C12 64.1(3) . . ?
C13 Rh1 C12 37.7(2) . . ?
C11 Rh1 C12 38.7(3) . . ?
C15 Rh1 C12 63.9(3) . . ?
N6 Rh1 C12 100.7(2) . . ?
O1 Rh2 N2 82.00(18) . . ?
O1 Rh2 C5 98.5(3) . . ?
N2 Rh2 C5 106.0(2) . . ?
O1 Rh2 C1 91.0(3) . . ?
N2 Rh2 C1 143.3(3) . . ?
C5 Rh2 C1 39.3(3) . . ?
O1 Rh2 C4 134.3(3) . . ?
N2 Rh2 C4 95.2(2) . . ?
C5 Rh2 C4 38.3(3) . . ?
C1 Rh2 C4 64.6(3) . . ?
O1 Rh2 N5 84.38(18) . . ?
N2 Rh2 N5 92.08(18) . . ?
C5 Rh2 N5 161.9(3) . . ?
C1 Rh2 N5 123.2(3) . . ?
C4 Rh2 N5 141.2(3) . . ?
O1 Rh2 C2 119.2(3) . . ?
N2 Rh2 C2 156.7(3) . . ?
C5 Rh2 C2 63.8(3) . . ?
C1 Rh2 C2 37.4(3) . . ?
C4 Rh2 C2 63.5(3) . . ?
N5 Rh2 C2 99.2(2) . . ?
O1 Rh2 C3 154.9(2) . . ?
N2 Rh2 C3 119.2(3) . . ?
C5 Rh2 C3 64.3(3) . . ?
C1 Rh2 C3 63.9(3) . . ?
C4 Rh2 C3 38.3(3) . . ?
N5 Rh2 C3 106.6(2) . . ?
C2 Rh2 C3 37.9(3) . . ?
O3 S1S O4 124.3(9) . . ?
O3 S1S O5 110.1(13) . . ?
O4 S1S O5 108.8(10) . . ?
O3 S1S C1S 109.4(8) . . ?
O4 S1S C1S 102.6(9) . . ?
O5 S1S C1S 98.2(13) . . ?
O8 S2S O7 111.3(7) . . ?
O8 S2S O6 116.7(5) . . ?
O7 S2S O6 115.1(6) . . ?
O8 S2S C2S 105.6(7) . . ?
O7 S2S C2S 100.6(8) . . ?
O6 S2S C2S 105.6(5) . . ?
N2 N1 C30 123.1(5) . . ?
N1 N2 C52 111.4(5) . 3_556 ?
N1 N2 Rh2 125.4(4) . . ?
C52 N2 Rh2 120.7(4) 3_556 . ?
N4 N3 C42 111.8(5) . . ?
N4 N3 Rh1 125.6(4) . . ?
C42 N3 Rh1 121.0(4) . . ?
N3 N4 C32 123.8(5) . . ?
C45 N5 C41 117.0(5) . . ?
C45 N5 Rh2 122.1(4) . . ?
C41 N5 Rh2 120.9(4) . . ?
C55 N6 C51 116.8(6) . . ?
C55 N6 Rh1 123.3(5) . . ?
C51 N6 Rh1 118.8(4) . . ?
C21 O1 Rh2 119.5(4) . . ?
C31 O2 Rh1 124.4(4) . . ?
C2 C1 C5 107.3(8) . . ?
C2 C1 C6 125.6(8) . . ?
C5 C1 C6 127.0(8) . . ?
C2 C1 Rh2 72.7(4) . . ?
C5 C1 Rh2 69.6(4) . . ?
C6 C1 Rh2 122.2(6) . . ?
C1 C2 C3 109.6(7) . . ?
C1 C2 C7 124.4(9) . . ?
C3 C2 C7 125.9(8) . . ?
C1 C2 Rh2 69.9(4) . . ?
C3 C2 Rh2 71.1(4) . . ?
C7 C2 Rh2 128.0(5) . . ?
C2 C3 C4 107.2(7) . . ?
C2 C3 C8 125.7(7) . . ?
C4 C3 C8 126.4(8) . . ?
C2 C3 Rh2 71.1(4) . . ?
C4 C3 Rh2 70.4(4) . . ?
C8 C3 Rh2 130.9(5) . . ?
C5 C4 C3 107.6(7) . . ?
C5 C4 C9 127.0(8) . . ?
C3 C4 C9 125.4(9) . . ?
C5 C4 Rh2 69.2(4) . . ?
C3 C4 Rh2 71.3(4) . . ?
C9 C4 Rh2 126.4(5) . . ?
C4 C5 C1 108.1(7) . . ?
C4 C5 C10 126.9(9) . . ?
C1 C5 C10 124.6(9) . . ?
C4 C5 Rh2 72.5(4) . . ?
C1 C5 Rh2 71.0(4) . . ?
C10 C5 Rh2 127.2(5) . . ?
C15 C11 C12 107.5(6) . . ?
C15 C11 C16 125.7(7) . . ?
C12 C11 C16 125.6(7) . . ?
C15 C11 Rh1 71.5(4) . . ?
C12 C11 Rh1 72.7(4) . . ?
C16 C11 Rh1 130.8(5) . . ?
C13 C12 C11 107.1(6) . . ?
C13 C12 C17 128.0(7) . . ?
C11 C12 C17 124.6(6) . . ?
C13 C12 Rh1 69.0(4) . . ?
C11 C12 Rh1 68.6(4) . . ?
C17 C12 Rh1 132.2(5) . . ?
C12 C13 C14 109.0(6) . . ?
C12 C13 C18 125.6(6) . . ?
C14 C13 C18 125.3(6) . . ?
C12 C13 Rh1 73.3(4) . . ?
C14 C13 Rh1 69.9(4) . . ?
C18 C13 Rh1 123.8(5) . . ?
C15 C14 C13 108.0(6) . . ?
C15 C14 C19 124.8(7) . . ?
C13 C14 C19 127.2(7) . . ?
C15 C14 Rh1 72.4(4) . . ?
C13 C14 Rh1 71.4(4) . . ?
C19 C14 Rh1 124.5(6) . . ?
C14 C15 C11 108.1(6) . . ?
C14 C15 C20 126.4(7) . . ?
C11 C15 C20 125.5(6) . . ?
C14 C15 Rh1 69.3(4) . . ?
C11 C15 Rh1 70.0(4) . . ?
C20 C15 Rh1 126.3(5) . . ?
O1 C21 C30 124.6(6) . . ?
O1 C21 C22 116.5(6) . . ?
C30 C21 C22 118.9(6) . . ?
C23 C22 C21 120.5(6) . . ?
C22 C23 C24 122.8(6) . . ?
C29 C24 C23 118.9(6) . . ?
C29 C24 C25 120.5(7) . . ?
C23 C24 C25 120.6(7) . . ?
C26 C25 C24 119.6(7) . . ?
C25 C26 C27 121.2(7) . . ?
C26 C27 C28 119.0(8) . . ?
C29 C28 C27 121.6(8) . . ?
C28 C29 C24 118.0(6) . . ?
C28 C29 C30 122.8(6) . . ?
C24 C29 C30 119.2(6) . . ?
N1 C30 C21 125.0(6) . . ?
N1 C30 C29 115.3(6) . . ?
C21 C30 C29 119.6(6) . . ?
O2 C31 C32 124.5(6) . . ?
O2 C31 C40 116.7(6) . . ?
C32 C31 C40 118.8(6) . . ?
N4 C32 C31 125.6(6) . . ?
N4 C32 C33 114.9(6) . . ?
C31 C32 C33 119.0(6) . . ?
C34 C33 C38 117.7(6) . . ?
C34 C33 C32 122.2(6) . . ?
C38 C33 C32 119.9(6) . . ?
C35 C34 C33 120.4(7) . . ?
C36 C35 C34 121.4(8) . . ?
C35 C36 C37 119.7(7) . . ?
C36 C37 C38 120.7(7) . . ?
C37 C38 C33 120.0(7) . . ?
C37 C38 C39 121.8(7) . . ?
C33 C38 C39 118.1(6) . . ?
C40 C39 C38 122.7(6) . . ?
C39 C40 C31 121.1(7) . . ?
N5 C41 C42 123.6(5) . . ?
C41 C42 C43 118.5(6) . . ?
C41 C42 N3 119.9(5) . . ?
C43 C42 N3 121.4(6) . . ?
C44 C43 C42 117.6(6) . . ?
C45 C44 C43 120.3(6) . . ?
N5 C45 C44 122.8(6) . . ?
N6 C51 C52 123.7(6) . . ?
C51 C52 C53 117.9(6) . . ?
C51 C52 N2 121.2(5) . 3_556 ?
C53 C52 N2 120.8(5) . 3_556 ?
C54 C53 C52 118.0(6) . . ?
C55 C54 C53 119.9(7) . . ?
N6 C55 C54 123.7(7) . . ?
F1 C1S F3 106.5(17) . . ?
F1 C1S F2 106(2) . . ?
F3 C1S F2 97.9(17) . . ?
F1 C1S S1S 120.9(16) . . ?
F3 C1S S1S 114.3(15) . . ?
F2 C1S S1S 108.6(15) . . ?
F5 C2S F4 107.2(13) . . ?
F5 C2S F6 102.7(12) . . ?
F4 C2S F6 102.7(13) . . ?
F5 C2S S2S 116.1(12) . . ?
F4 C2S S2S 117.0(9) . . ?
F6 C2S S2S 109.3(11) . . ?

_refine_diff_density_max         1.645
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.130

