# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2002

data_ic7667

_database_code_CSD	192601


_journal_coden_Cambridge      440


loop_
_publ_author_name
'Samaresh Bhattacharya'
'Falguni Basuli'
'Swati Dutta'
'Gene-Hsiang Lee'
'Shie-ming Peng'

_publ_contact_author_name     	'Dr Samaresh Bhattacharya'  
_publ_contact_author_address 
;
Department of Chemistry 
Inorganic Chemistry Section
Jadavpur University
Calcutta 700 032
INDIA
;

_publ_contact_author_email       'SAMARESH_B@HOTMAIL.COM'

_publ_requested_journal       'New Journal of Chemistry'


_publ_section_title		
;
Synthesis, structure and redox properties of some
thiosemicarbazone complexes of rhodium
;

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C45 H39 Cl N3 O P2 Rh S'
_chemical_formula_weight          870.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'  'C'   0.0033   0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H'  'H'   0.0000   0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N'  'N'   0.0061   0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'  'O'   0.0106   0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'P'  'P'   0.1023   0.0942
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'S'  'S'   0.1246   0.1234
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cl'  'Cl'   0.1484   0.1585
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Rh'  'Rh'  -1.1178   0.9187
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/c

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

_cell_length_a                    23.236(3)
_cell_length_b                    17.497(4)
_cell_length_c                    19.446(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.055(13)
_cell_angle_gamma                 90.00
_cell_volume                      7906(3)
_cell_formula_units_Z             8
_cell_measurement_temperature     295(2)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       9.33
_cell_measurement_theta_max       12.64

_exptl_crystal_description        block
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.45
_exptl_crystal_size_mid           0.40
_exptl_crystal_size_min           0.30
_exptl_crystal_density_meas       not_measured
_exptl_crystal_density_diffrn     1.462
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3568
_exptl_absorpt_coefficient_mu     0.673
_exptl_absorpt_correction_type    'empirical used psi-scan'
_exptl_absorpt_correction_T_min   0.7546
_exptl_absorpt_correction_T_max   0.8186
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       295(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Enraf-Nonius CAD4'
_diffrn_measurement_method        '\w--2\q scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          3
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   60
_diffrn_standards_decay_%         0
_diffrn_reflns_number             13917
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.0589
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        27
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        0
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          1.46
_diffrn_reflns_theta_max          25.00
_reflns_number_total              13917
_reflns_number_gt                 9181
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'Enraf-Nonius CAD4'
_computing_cell_refinement        'Enraf-Nonius CAD4'
_computing_data_reduction         'Bruker SHELXTL'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          13917
_refine_ls_number_parameters      973
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0778
_refine_ls_R_factor_gt            0.0429
_refine_ls_wR_factor_ref          0.1012
_refine_ls_wR_factor_gt           0.0902
_refine_ls_goodness_of_fit_ref    1.004
_refine_ls_restrained_S_all       1.004
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh -0.072624(14) 0.274157(17) 0.618585(14) 0.02788(9) Uani 1 1 d . . .
Rh2 Rh 0.578781(14) -0.256501(18) -0.135625(15) 0.03262(9) Uani 1 1 d . . .
Cl1 Cl -0.08458(5) 0.22358(6) 0.73036(5) 0.0411(3) Uani 1 1 d . . .
Cl2 Cl 0.58411(5) -0.20753(7) -0.02293(5) 0.0469(3) Uani 1 1 d . . .
S1 S -0.07885(5) 0.39793(6) 0.65671(5) 0.0372(3) Uani 1 1 d . . .
S2 S 0.57221(5) -0.38138(7) -0.09904(6) 0.0470(3) Uani 1 1 d . . .
P1 P 0.02974(5) 0.27085(6) 0.63142(5) 0.0321(2) Uani 1 1 d . . .
P2 P -0.17529(5) 0.26686(6) 0.61140(5) 0.0342(3) Uani 1 1 d . . .
P3 P 0.68158(5) -0.25848(7) -0.13452(5) 0.0377(3) Uani 1 1 d . . .
P4 P 0.47643(5) -0.24148(6) -0.12590(5) 0.0366(3) Uani 1 1 d . . .
O1 O -0.06240(12) 0.16666(14) 0.58060(12) 0.0359(7) Uani 1 1 d . . .
O2 O 0.58442(13) -0.14857(16) -0.17269(14) 0.0471(8) Uani 1 1 d . . .
N1 N -0.06306(14) 0.32220(17) 0.52531(15) 0.0320(8) Uani 1 1 d . . .
N2 N -0.04920(17) 0.40089(18) 0.52247(17) 0.0454(10) Uani 1 1 d . . .
N3 N -0.04361(19) 0.5136(2) 0.58086(19) 0.0718(14) Uani 1 1 d . . .
H3A H -0.0321 0.5359 0.5439 0.086 Uiso 1 1 calc R . .
H3B H -0.0475 0.5394 0.6182 0.086 Uiso 1 1 calc R . .
N4 N 0.57463(15) -0.30151(19) -0.23076(16) 0.0393(9) Uani 1 1 d . . .
N5 N 0.57275(18) -0.3812(2) -0.23769(18) 0.0541(11) Uani 1 1 d . . .
N6 N 0.5706(2) -0.4973(2) -0.1863(2) 0.0849(16) Uani 1 1 d . . .
H6A H 0.5710 -0.5182 -0.2263 0.102 Uiso 1 1 calc R . .
H6B H 0.5697 -0.5254 -0.1500 0.102 Uiso 1 1 calc R . .
C1 C -0.0557(2) 0.4370(2) 0.5802(2) 0.0427(11) Uani 1 1 d . . .
C2 C -0.06535(17) 0.2873(2) 0.46642(18) 0.0350(10) Uani 1 1 d . . .
C3 C -0.0603(2) 0.3336(3) 0.4012(2) 0.0534(13) Uani 1 1 d . . .
H3C H -0.0574 0.3868 0.4126 0.080 Uiso 1 1 calc R . .
H3D H -0.0937 0.3253 0.3732 0.080 Uiso 1 1 calc R . .
H3E H -0.0265 0.3180 0.3765 0.080 Uiso 1 1 calc R . .
C4 C -0.07089(17) 0.2039(2) 0.45990(19) 0.0339(10) Uani 1 1 d . . .
C5 C -0.0779(2) 0.1740(3) 0.3939(2) 0.0512(13) Uani 1 1 d . . .
H5A H -0.0828 0.2079 0.3575 0.061 Uiso 1 1 calc R . .
C6 C -0.0778(2) 0.0972(3) 0.3800(2) 0.0634(15) Uani 1 1 d . . .
H6C H -0.0832 0.0798 0.3353 0.076 Uiso 1 1 calc R . .
C7 C -0.0698(2) 0.0460(3) 0.4330(2) 0.0576(14) Uani 1 1 d . . .
H7A H -0.0686 -0.0062 0.4242 0.069 Uiso 1 1 calc R . .
C8 C -0.06379(19) 0.0726(2) 0.4984(2) 0.0445(11) Uani 1 1 d . . .
H8A H -0.0581 0.0376 0.5337 0.053 Uiso 1 1 calc R . .
C9 C -0.06570(17) 0.1509(2) 0.51478(19) 0.0323(9) Uani 1 1 d . . .
C10 C 0.05879(17) 0.1983(2) 0.68923(19) 0.0330(9) Uani 1 1 d . . .
C11 C 0.11134(18) 0.2100(3) 0.7211(2) 0.0425(11) Uani 1 1 d . . .
H11A H 0.1301 0.2567 0.7160 0.051 Uiso 1 1 calc R . .
C12 C 0.13633(19) 0.1529(3) 0.7606(2) 0.0482(12) Uani 1 1 d . . .
H12A H 0.1712 0.1618 0.7827 0.058 Uiso 1 1 calc R . .
C13 C 0.1096(2) 0.0836(3) 0.7670(2) 0.0477(12) Uani 1 1 d . . .
H13A H 0.1268 0.0450 0.7928 0.057 Uiso 1 1 calc R . .
C14 C 0.0579(2) 0.0709(2) 0.7359(2) 0.0449(11) Uani 1 1 d . . .
H14A H 0.0398 0.0238 0.7409 0.054 Uiso 1 1 calc R . .
C15 C 0.03201(18) 0.1278(2) 0.6965(2) 0.0398(10) Uani 1 1 d . . .
H15A H -0.0032 0.1187 0.6752 0.048 Uiso 1 1 calc R . .
C16 C 0.06150(18) 0.3576(2) 0.6661(2) 0.0434(11) Uani 1 1 d . . .
C17 C 0.0992(2) 0.4043(3) 0.6309(3) 0.0762(17) Uani 1 1 d . . .
H17A H 0.1108 0.3905 0.5869 0.091 Uiso 1 1 calc R . .
C18 C 0.1199(3) 0.4705(4) 0.6593(4) 0.107(2) Uani 1 1 d . . .
H18A H 0.1455 0.5011 0.6348 0.128 Uiso 1 1 calc R . .
C19 C 0.1028(3) 0.4914(4) 0.7241(5) 0.105(3) Uani 1 1 d . . .
H19A H 0.1153 0.5374 0.7429 0.126 Uiso 1 1 calc R . .
C20 C 0.0675(3) 0.4447(3) 0.7609(3) 0.0773(18) Uani 1 1 d . . .
H20A H 0.0578 0.4575 0.8058 0.093 Uiso 1 1 calc R . .
C21 C 0.0458(2) 0.3782(3) 0.7319(3) 0.0586(14) Uani 1 1 d . . .
H21A H 0.0207 0.3475 0.7569 0.070 Uiso 1 1 calc R . .
C22 C 0.06461(18) 0.2479(2) 0.5500(2) 0.0380(10) Uani 1 1 d . . .
C23 C 0.0644(2) 0.2986(3) 0.4951(2) 0.0572(14) Uani 1 1 d . . .
H23A H 0.0501 0.3478 0.5014 0.069 Uiso 1 1 calc R . .
C24 C 0.0849(2) 0.2772(3) 0.4315(2) 0.0685(16) Uani 1 1 d . . .
H24A H 0.0844 0.3121 0.3955 0.082 Uiso 1 1 calc R . .
C25 C 0.1059(2) 0.2056(4) 0.4206(3) 0.0724(17) Uani 1 1 d . . .
H25A H 0.1190 0.1914 0.3772 0.087 Uiso 1 1 calc R . .
C26 C 0.1076(2) 0.1549(3) 0.4741(3) 0.0704(16) Uani 1 1 d . . .
H26A H 0.1222 0.1060 0.4672 0.084 Uiso 1 1 calc R . .
C27 C 0.0877(2) 0.1762(3) 0.5387(2) 0.0529(13) Uani 1 1 d . . .
H27A H 0.0899 0.1416 0.5749 0.063 Uiso 1 1 calc R . .
C28 C -0.20231(18) 0.2710(2) 0.5234(2) 0.0408(10) Uani 1 1 d . . .
C29 C -0.1932(2) 0.3367(3) 0.4850(2) 0.0539(13) Uani 1 1 d . . .
H29A H -0.1754 0.3788 0.5051 0.065 Uiso 1 1 calc R . .
C30 C -0.2105(2) 0.3401(3) 0.4173(3) 0.0719(17) Uani 1 1 d . . .
H30A H -0.2051 0.3847 0.3920 0.086 Uiso 1 1 calc R . .
C31 C -0.2354(3) 0.2777(4) 0.3873(3) 0.089(2) Uani 1 1 d . . .
H31A H -0.2457 0.2794 0.3411 0.107 Uiso 1 1 calc R . .
C32 C -0.2453(3) 0.2126(4) 0.4245(3) 0.091(2) Uani 1 1 d . . .
H32A H -0.2631 0.1708 0.4039 0.109 Uiso 1 1 calc R . .
C33 C -0.2290(2) 0.2092(3) 0.4926(2) 0.0618(14) Uani 1 1 d . . .
H33A H -0.2360 0.1651 0.5180 0.074 Uiso 1 1 calc R . .
C34 C -0.2147(2) 0.3422(2) 0.6566(2) 0.0466(12) Uani 1 1 d . . .
C35 C -0.2596(2) 0.3824(3) 0.6262(3) 0.0670(15) Uani 1 1 d . . .
H35A H -0.2703 0.3721 0.5811 0.080 Uiso 1 1 calc R . .
C36 C -0.2886(3) 0.4384(4) 0.6640(4) 0.093(2) Uani 1 1 d . . .
H36A H -0.3184 0.4658 0.6437 0.112 Uiso 1 1 calc R . .
C37 C -0.2733(3) 0.4532(4) 0.7306(4) 0.096(2) Uani 1 1 d . . .
H37A H -0.2926 0.4907 0.7554 0.115 Uiso 1 1 calc R . .
C38 C -0.2301(3) 0.4131(3) 0.7604(3) 0.0799(19) Uani 1 1 d . . .
H38A H -0.2200 0.4233 0.8058 0.096 Uiso 1 1 calc R . .
C39 C -0.2008(2) 0.3574(3) 0.7245(3) 0.0611(14) Uani 1 1 d . . .
H39A H -0.1716 0.3299 0.7460 0.073 Uiso 1 1 calc R . .
C40 C -0.20619(17) 0.1787(2) 0.6464(2) 0.0351(10) Uani 1 1 d . . .
C41 C -0.18223(19) 0.1095(3) 0.6298(2) 0.0477(12) Uani 1 1 d . . .
H41A H -0.1494 0.1078 0.6025 0.057 Uiso 1 1 calc R . .
C42 C -0.2065(2) 0.0421(3) 0.6533(2) 0.0561(13) Uani 1 1 d . . .
H42A H -0.1907 -0.0045 0.6401 0.067 Uiso 1 1 calc R . .
C43 C -0.2533(2) 0.0432(3) 0.6957(3) 0.0589(14) Uani 1 1 d . . .
H43A H -0.2689 -0.0022 0.7121 0.071 Uiso 1 1 calc R . .
C44 C -0.2768(2) 0.1120(3) 0.7139(3) 0.0591(14) Uani 1 1 d . . .
H44A H -0.3084 0.1132 0.7432 0.071 Uiso 1 1 calc R . .
C45 C -0.25426(19) 0.1799(3) 0.6891(2) 0.0481(12) Uani 1 1 d . . .
H45A H -0.2712 0.2262 0.7010 0.058 Uiso 1 1 calc R . .
C46 C 0.5714(2) -0.4187(3) -0.1803(2) 0.0514(12) Uani 1 1 d . . .
C47 C 0.5727(2) -0.2643(3) -0.2890(2) 0.0457(11) Uani 1 1 d . . .
C48 C 0.5665(3) -0.3091(3) -0.3545(2) 0.087(2) Uani 1 1 d . . .
H48A H 0.5635 -0.3626 -0.3439 0.130 Uiso 1 1 calc R . .
H48B H 0.5995 -0.3006 -0.3831 0.130 Uiso 1 1 calc R . .
H48C H 0.5324 -0.2929 -0.3783 0.130 Uiso 1 1 calc R . .
C49 C 0.57711(19) -0.1819(3) -0.2942(2) 0.0423(11) Uani 1 1 d . . .
C50 C 0.5772(2) -0.1490(3) -0.3602(2) 0.0617(14) Uani 1 1 d . . .
H50A H 0.5734 -0.1817 -0.3976 0.074 Uiso 1 1 calc R . .
C51 C 0.5822(3) -0.0737(4) -0.3731(3) 0.0821(19) Uani 1 1 d . . .
H51A H 0.5823 -0.0555 -0.4180 0.099 Uiso 1 1 calc R . .
C52 C 0.5874(2) -0.0239(3) -0.3181(3) 0.0776(18) Uani 1 1 d . . .
H52A H 0.5901 0.0284 -0.3259 0.093 Uiso 1 1 calc R . .
C53 C 0.5884(2) -0.0515(3) -0.2528(3) 0.0580(14) Uani 1 1 d . . .
H53A H 0.5927 -0.0174 -0.2165 0.070 Uiso 1 1 calc R . .
C54 C 0.58316(18) -0.1307(3) -0.2382(2) 0.0442(11) Uani 1 1 d . . .
C55 C 0.71214(18) -0.2511(3) -0.2207(2) 0.0440(11) Uani 1 1 d . . .
C56 C 0.7012(2) -0.3092(3) -0.2679(2) 0.0572(13) Uani 1 1 d . . .
H56A H 0.6816 -0.3529 -0.2539 0.069 Uiso 1 1 calc R . .
C57 C 0.7195(2) -0.3025(4) -0.3357(3) 0.0736(17) Uani 1 1 d . . .
H57A H 0.7129 -0.3420 -0.3668 0.088 Uiso 1 1 calc R . .
C58 C 0.7468(3) -0.2384(4) -0.3560(3) 0.086(2) Uani 1 1 d . . .
H58A H 0.7574 -0.2330 -0.4018 0.103 Uiso 1 1 calc R . .
C59 C 0.7590(3) -0.1814(4) -0.3107(3) 0.087(2) Uani 1 1 d . . .
H59A H 0.7790 -0.1384 -0.3254 0.105 Uiso 1 1 calc R . .
C60 C 0.7415(2) -0.1870(3) -0.2421(3) 0.0668(16) Uani 1 1 d . . .
H60A H 0.7497 -0.1479 -0.2112 0.080 Uiso 1 1 calc R . .
C61 C 0.71448(19) -0.1789(3) -0.0873(2) 0.0473(12) Uani 1 1 d . . .
C62 C 0.6936(2) -0.1061(3) -0.0946(3) 0.0802(19) Uani 1 1 d . . .
H62A H 0.6624 -0.0970 -0.1234 0.096 Uiso 1 1 calc R . .
C63 C 0.7188(3) -0.0459(4) -0.0594(4) 0.105(3) Uani 1 1 d . . .
H63A H 0.7051 0.0035 -0.0659 0.126 Uiso 1 1 calc R . .
C64 C 0.7631(3) -0.0584(4) -0.0157(4) 0.096(2) Uani 1 1 d . . .
H64A H 0.7791 -0.0179 0.0086 0.115 Uiso 1 1 calc R . .
C65 C 0.7840(3) -0.1301(4) -0.0073(3) 0.0825(19) Uani 1 1 d . . .
H65A H 0.8143 -0.1387 0.0230 0.099 Uiso 1 1 calc R . .
C66 C 0.7607(2) -0.1901(3) -0.0432(3) 0.0608(14) Uani 1 1 d . . .
H66A H 0.7761 -0.2388 -0.0380 0.073 Uiso 1 1 calc R . .
C67 C 0.71494(19) -0.3423(2) -0.0946(2) 0.0407(11) Uani 1 1 d . . .
C68 C 0.6979(2) -0.3617(3) -0.0285(2) 0.0484(12) Uani 1 1 d . . .
H68A H 0.6693 -0.3336 -0.0065 0.058 Uiso 1 1 calc R . .
C69 C 0.7233(2) -0.4224(3) 0.0047(3) 0.0601(14) Uani 1 1 d . . .
H69A H 0.7120 -0.4350 0.0491 0.072 Uiso 1 1 calc R . .
C70 C 0.7651(3) -0.4644(3) -0.0272(3) 0.0718(17) Uani 1 1 d . . .
H70A H 0.7818 -0.5057 -0.0046 0.086 Uiso 1 1 calc R . .
C71 C 0.7823(2) -0.4458(3) -0.0923(3) 0.0665(15) Uani 1 1 d . . .
H71A H 0.8106 -0.4744 -0.1140 0.080 Uiso 1 1 calc R . .
C72 C 0.7574(2) -0.3840(3) -0.1261(2) 0.0517(12) Uani 1 1 d . . .
H72A H 0.7696 -0.3709 -0.1701 0.062 Uiso 1 1 calc R . .
C73 C 0.43944(18) -0.3102(2) -0.0708(2) 0.0395(10) Uani 1 1 d . . .
C74 C 0.4632(2) -0.3278(3) -0.0075(2) 0.0614(15) Uani 1 1 d . . .
H74A H 0.4981 -0.3063 0.0055 0.074 Uiso 1 1 calc R . .
C75 C 0.4348(2) -0.3773(3) 0.0366(3) 0.0768(18) Uani 1 1 d . . .
H75A H 0.4501 -0.3876 0.0798 0.092 Uiso 1 1 calc R . .
C76 C 0.3845(2) -0.4111(3) 0.0168(3) 0.0671(15) Uani 1 1 d . . .
H76A H 0.3666 -0.4462 0.0456 0.080 Uiso 1 1 calc R . .
C77 C 0.3607(2) -0.3938(3) -0.0444(3) 0.0604(14) Uani 1 1 d . . .
H77A H 0.3260 -0.4161 -0.0573 0.072 Uiso 1 1 calc R . .
C78 C 0.38786(19) -0.3426(3) -0.0884(2) 0.0485(12) Uani 1 1 d . . .
H78A H 0.3708 -0.3303 -0.1302 0.058 Uiso 1 1 calc R . .
C79 C 0.43747(18) -0.2477(3) -0.2073(2) 0.0412(11) Uani 1 1 d . . .
C80 C 0.4051(2) -0.1895(3) -0.2334(2) 0.0620(14) Uani 1 1 d . . .
H80A H 0.4006 -0.1445 -0.2085 0.074 Uiso 1 1 calc R . .
C81 C 0.3788(2) -0.1977(4) -0.2972(3) 0.0794(18) Uani 1 1 d . . .
H81A H 0.3565 -0.1581 -0.3147 0.095 Uiso 1 1 calc R . .
C82 C 0.3855(2) -0.2634(4) -0.3345(3) 0.0774(18) Uani 1 1 d . . .
H82A H 0.3685 -0.2678 -0.3776 0.093 Uiso 1 1 calc R . .
C83 C 0.4170(2) -0.3223(3) -0.3086(3) 0.0642(15) Uani 1 1 d . . .
H83A H 0.4211 -0.3675 -0.3333 0.077 Uiso 1 1 calc R . .
C84 C 0.4425(2) -0.3140(3) -0.2460(2) 0.0539(13) Uani 1 1 d . . .
H84A H 0.4642 -0.3543 -0.2285 0.065 Uiso 1 1 calc R . .
C85 C 0.4539(2) -0.1504(3) -0.0889(2) 0.0485(12) Uani 1 1 d . . .
C86 C 0.4161(3) -0.1461(4) -0.0362(3) 0.108(3) Uani 1 1 d . . .
H86A H 0.4006 -0.1905 -0.0176 0.130 Uiso 1 1 calc R . .
C87 C 0.4005(4) -0.0752(5) -0.0096(4) 0.143(4) Uani 1 1 d . . .
H87A H 0.3757 -0.0736 0.0279 0.172 Uiso 1 1 calc R . .
C88 C 0.4195(4) -0.0099(4) -0.0357(4) 0.114(3) Uani 1 1 d . . .
H88A H 0.4066 0.0367 -0.0188 0.137 Uiso 1 1 calc R . .
C89 C 0.4578(3) -0.0131(4) -0.0869(5) 0.117(3) Uani 1 1 d . . .
H89A H 0.4727 0.0319 -0.1051 0.140 Uiso 1 1 calc R . .
C90 C 0.4756(3) -0.0827(3) -0.1133(4) 0.093(2) Uani 1 1 d . . .
H90A H 0.5029 -0.0835 -0.1483 0.112 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.03864(19) 0.02336(17) 0.02164(15) -0.00079(12) -0.00074(12) 
-0.00221(14)
Rh2 0.0404(2) 0.03230(19) 0.02515(16) 0.00322(13) 0.00201(13) -0.00125(15)
Cl1 0.0532(7) 0.0456(7) 0.0244(5) 0.0039(4) 0.0008(4) -0.0032(5)
Cl2 0.0554(7) 0.0566(8) 0.0286(5) -0.0056(5) 0.0023(5) -0.0017(6)
S1 0.0520(7) 0.0272(6) 0.0322(5) -0.0056(4) 0.0034(5) -0.0047(5)
S2 0.0566(8) 0.0392(7) 0.0453(7) 0.0137(5) -0.0002(6) -0.0034(6)
P1 0.0392(6) 0.0263(6) 0.0309(5) 0.0027(4) 0.0003(4) -0.0036(5)
P2 0.0391(6) 0.0286(6) 0.0350(6) -0.0025(5) -0.0019(5) -0.0010(5)
P3 0.0402(7) 0.0364(7) 0.0366(6) 0.0017(5) 0.0055(5) 0.0008(5)
P4 0.0402(6) 0.0373(7) 0.0325(5) 0.0030(5) -0.0002(5) 0.0003(5)
O1 0.0578(19) 0.0213(15) 0.0286(15) -0.0008(11) -0.0014(13) -0.0026(13)
O2 0.070(2) 0.0346(17) 0.0367(17) 0.0056(14) 0.0007(15) -0.0019(16)
N1 0.050(2) 0.0212(18) 0.0249(17) 0.0017(14) -0.0010(15) 0.0010(16)
N2 0.081(3) 0.0216(19) 0.033(2) 0.0001(15) 0.0055(19) -0.0038(19)
N3 0.138(4) 0.028(2) 0.049(2) -0.0028(18) 0.030(3) -0.013(2)
N4 0.054(2) 0.034(2) 0.0304(19) -0.0012(16) 0.0036(16) -0.0030(18)
N5 0.086(3) 0.035(2) 0.041(2) -0.0041(18) 0.005(2) -0.004(2)
N6 0.140(5) 0.030(2) 0.085(3) 0.003(2) -0.008(3) 0.001(3)
C1 0.065(3) 0.027(2) 0.036(2) 0.0005(19) 0.006(2) -0.002(2)
C2 0.044(3) 0.035(2) 0.025(2) 0.0000(18) -0.0017(18) -0.002(2)
C3 0.089(4) 0.041(3) 0.029(2) 0.006(2) -0.006(2) -0.008(3)
C4 0.039(2) 0.036(2) 0.027(2) -0.0023(18) -0.0020(17) -0.001(2)
C5 0.080(4) 0.045(3) 0.028(2) -0.005(2) -0.005(2) -0.002(3)
C6 0.099(4) 0.053(3) 0.038(3) -0.018(3) 0.000(3) -0.008(3)
C7 0.090(4) 0.029(3) 0.054(3) -0.016(2) 0.002(3) -0.005(3)
C8 0.065(3) 0.029(2) 0.040(2) -0.0020(19) -0.003(2) 0.002(2)
C9 0.036(2) 0.030(2) 0.031(2) -0.0035(18) 0.0021(18) -0.0003(19)
C10 0.036(2) 0.031(2) 0.032(2) 0.0000(18) -0.0007(18) -0.0012(19)
C11 0.039(3) 0.039(3) 0.049(3) 0.005(2) 0.002(2) -0.004(2)
C12 0.035(3) 0.060(3) 0.050(3) 0.005(2) -0.003(2) 0.004(2)
C13 0.053(3) 0.049(3) 0.041(3) 0.009(2) 0.000(2) 0.012(2)
C14 0.055(3) 0.033(3) 0.046(3) 0.009(2) 0.001(2) -0.005(2)
C15 0.043(3) 0.037(3) 0.039(2) 0.002(2) -0.006(2) -0.004(2)
C16 0.040(3) 0.034(3) 0.056(3) 0.001(2) -0.011(2) -0.002(2)
C17 0.080(4) 0.057(4) 0.091(4) 0.001(3) 0.000(3) -0.026(3)
C18 0.116(6) 0.056(4) 0.147(7) 0.002(4) -0.001(5) -0.046(4)
C19 0.091(6) 0.045(4) 0.178(8) -0.030(5) -0.054(6) -0.010(4)
C20 0.078(4) 0.066(4) 0.088(4) -0.035(3) -0.035(3) 0.013(3)
C21 0.061(3) 0.053(3) 0.062(3) -0.015(3) -0.017(3) 0.003(3)
C22 0.040(3) 0.035(2) 0.039(2) 0.0004(19) 0.0056(19) -0.005(2)
C23 0.060(3) 0.058(3) 0.054(3) 0.019(3) 0.018(2) 0.009(3)
C24 0.068(4) 0.093(5) 0.044(3) 0.024(3) 0.022(3) 0.007(3)
C25 0.071(4) 0.099(5) 0.048(3) -0.003(3) 0.017(3) 0.012(4)
C26 0.081(4) 0.063(4) 0.067(4) -0.013(3) 0.015(3) 0.014(3)
C27 0.068(4) 0.045(3) 0.045(3) -0.001(2) 0.013(2) 0.002(3)
C28 0.042(3) 0.042(3) 0.038(2) 0.002(2) -0.0079(19) 0.001(2)
C29 0.049(3) 0.057(3) 0.055(3) 0.012(2) -0.015(2) -0.002(3)
C30 0.062(4) 0.080(4) 0.073(4) 0.033(3) -0.012(3) -0.004(3)
C31 0.079(5) 0.132(6) 0.056(3) 0.021(4) -0.020(3) -0.016(4)
C32 0.106(5) 0.105(5) 0.061(4) -0.004(4) -0.033(3) -0.035(4)
C33 0.070(4) 0.059(3) 0.056(3) 0.006(3) -0.026(3) -0.017(3)
C34 0.047(3) 0.034(3) 0.059(3) -0.005(2) 0.014(2) -0.002(2)
C35 0.074(4) 0.049(3) 0.078(4) 0.003(3) 0.010(3) 0.017(3)
C36 0.078(5) 0.069(4) 0.133(6) 0.008(4) 0.024(5) 0.031(4)
C37 0.102(6) 0.053(4) 0.134(7) -0.026(4) 0.046(5) 0.011(4)
C38 0.083(5) 0.066(4) 0.091(4) -0.039(3) 0.029(4) -0.008(4)
C39 0.060(3) 0.058(3) 0.065(3) -0.023(3) 0.015(3) 0.000(3)
C40 0.037(3) 0.033(2) 0.035(2) -0.0007(18) -0.0083(19) -0.003(2)
C41 0.042(3) 0.038(3) 0.063(3) 0.002(2) 0.008(2) -0.001(2)
C42 0.057(3) 0.038(3) 0.073(3) 0.002(3) 0.003(3) -0.007(2)
C43 0.061(4) 0.049(3) 0.067(3) 0.019(3) -0.004(3) -0.012(3)
C44 0.053(3) 0.062(4) 0.062(3) 0.011(3) 0.012(3) -0.014(3)
C45 0.047(3) 0.048(3) 0.049(3) 0.003(2) 0.004(2) -0.001(2)
C46 0.062(3) 0.034(3) 0.058(3) 0.002(2) 0.001(3) -0.003(2)
C47 0.062(3) 0.047(3) 0.027(2) 0.000(2) 0.001(2) -0.007(2)
C48 0.155(6) 0.073(4) 0.032(3) -0.006(3) 0.002(3) -0.024(4)
C49 0.046(3) 0.045(3) 0.036(2) 0.011(2) 0.002(2) -0.004(2)
C50 0.074(4) 0.066(4) 0.045(3) 0.017(3) 0.000(3) -0.009(3)
C51 0.110(5) 0.079(5) 0.057(4) 0.036(3) 0.008(3) 0.000(4)
C52 0.080(4) 0.053(4) 0.100(5) 0.048(4) 0.013(4) 0.005(3)
C53 0.066(4) 0.039(3) 0.069(3) 0.014(3) 0.006(3) 0.001(3)
C54 0.038(3) 0.043(3) 0.052(3) 0.012(2) 0.004(2) -0.002(2)
C55 0.044(3) 0.048(3) 0.041(2) 0.012(2) 0.009(2) 0.013(2)
C56 0.057(3) 0.070(4) 0.045(3) 0.004(3) 0.015(2) 0.010(3)
C57 0.071(4) 0.105(5) 0.045(3) -0.004(3) 0.005(3) 0.020(4)
C58 0.091(5) 0.113(6) 0.053(3) 0.029(4) 0.031(3) 0.035(4)
C59 0.101(5) 0.074(5) 0.086(5) 0.039(4) 0.048(4) 0.027(4)
C60 0.076(4) 0.051(3) 0.073(4) 0.019(3) 0.028(3) 0.016(3)
C61 0.038(3) 0.045(3) 0.059(3) -0.007(2) 0.013(2) -0.008(2)
C62 0.057(4) 0.048(4) 0.136(6) -0.021(4) -0.007(4) 0.003(3)
C63 0.064(4) 0.055(4) 0.195(8) -0.041(5) -0.008(5) -0.002(3)
C64 0.074(5) 0.077(5) 0.137(6) -0.051(5) 0.015(4) -0.028(4)
C65 0.066(4) 0.094(5) 0.087(4) -0.016(4) -0.008(3) -0.031(4)
C66 0.045(3) 0.068(4) 0.070(3) -0.007(3) -0.001(3) -0.008(3)
C67 0.046(3) 0.036(3) 0.040(2) 0.000(2) -0.006(2) 0.002(2)
C68 0.056(3) 0.047(3) 0.042(3) 0.005(2) -0.005(2) -0.003(2)
C69 0.070(4) 0.054(3) 0.056(3) 0.017(3) -0.015(3) -0.007(3)
C70 0.082(4) 0.047(3) 0.086(4) 0.012(3) -0.032(4) 0.002(3)
C71 0.070(4) 0.054(3) 0.075(4) -0.009(3) -0.014(3) 0.016(3)
C72 0.049(3) 0.050(3) 0.056(3) -0.005(2) -0.003(2) 0.008(2)
C73 0.039(3) 0.042(3) 0.038(2) 0.002(2) 0.010(2) -0.002(2)
C74 0.055(3) 0.081(4) 0.049(3) 0.022(3) -0.001(2) -0.021(3)
C75 0.065(4) 0.108(5) 0.058(3) 0.037(3) -0.002(3) -0.024(4)
C76 0.067(4) 0.067(4) 0.067(4) 0.019(3) 0.017(3) -0.016(3)
C77 0.055(3) 0.060(3) 0.066(3) 0.005(3) 0.009(3) -0.020(3)
C78 0.045(3) 0.049(3) 0.052(3) 0.006(2) -0.001(2) -0.004(2)
C79 0.040(3) 0.050(3) 0.034(2) 0.005(2) -0.0036(19) -0.006(2)
C80 0.062(4) 0.068(4) 0.056(3) 0.013(3) -0.007(3) 0.006(3)
C81 0.080(4) 0.095(5) 0.063(4) 0.020(3) -0.030(3) 0.014(4)
C82 0.074(4) 0.113(5) 0.045(3) 0.002(3) -0.019(3) -0.017(4)
C83 0.059(4) 0.081(4) 0.053(3) -0.012(3) -0.009(3) -0.012(3)
C84 0.052(3) 0.060(3) 0.050(3) 0.000(3) -0.011(2) -0.002(3)
C85 0.050(3) 0.042(3) 0.053(3) -0.005(2) -0.007(2) 0.005(2)
C86 0.165(7) 0.067(4) 0.094(5) -0.004(4) 0.052(5) 0.033(5)
C87 0.234(11) 0.094(6) 0.102(6) -0.018(5) 0.053(6) 0.069(7)
C88 0.132(7) 0.067(5) 0.141(7) -0.045(5) -0.031(6) 0.038(5)
C89 0.072(5) 0.044(4) 0.235(10) -0.006(5) -0.009(5) 0.007(4)
C90 0.072(4) 0.046(4) 0.161(7) 0.002(4) 0.034(4) 0.011(3)

_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 N1 2.012(3) . ?
Rh1 O1 2.035(3) . ?
Rh1 S1 2.2935(12) . ?
Rh1 Cl1 2.3634(10) . ?
Rh1 P1 2.3920(12) . ?
Rh1 P2 2.3929(12) . ?
Rh2 N4 2.013(3) . ?
Rh2 O2 2.026(3) . ?
Rh2 S2 2.3030(13) . ?
Rh2 Cl2 2.3561(11) . ?
Rh2 P3 2.3889(12) . ?
Rh2 P4 2.4003(12) . ?
S1 C1 1.724(4) . ?
S2 C46 1.710(5) . ?
P1 C16 1.818(4) . ?
P1 C22 1.824(4) . ?
P1 C10 1.825(4) . ?
P2 C28 1.823(4) . ?
P2 C34 1.830(4) . ?
P2 C40 1.833(4) . ?
P3 C55 1.826(4) . ?
P3 C67 1.831(4) . ?
P3 C61 1.835(5) . ?
P4 C85 1.826(5) . ?
P4 C73 1.826(4) . ?
P4 C79 1.827(4) . ?
O1 C9 1.312(4) . ?
O2 C54 1.313(5) . ?
N1 C2 1.299(4) . ?
N1 N2 1.415(4) . ?
N2 C1 1.298(5) . ?
N3 C1 1.369(5) . ?
N4 C47 1.307(5) . ?
N4 N5 1.402(5) . ?
N5 C46 1.294(5) . ?
N6 C46 1.381(6) . ?
C2 C4 1.470(5) . ?
C2 C3 1.509(5) . ?
C4 C5 1.395(5) . ?
C4 C9 1.419(5) . ?
C5 C6 1.371(6) . ?
C6 C7 1.377(6) . ?
C7 C8 1.362(6) . ?
C8 C9 1.406(5) . ?
C10 C11 1.384(5) . ?
C10 C15 1.388(5) . ?
C11 C12 1.387(6) . ?
C12 C13 1.369(6) . ?
C13 C14 1.364(6) . ?
C14 C15 1.393(5) . ?
C16 C17 1.379(6) . ?
C16 C21 1.379(6) . ?
C17 C18 1.371(8) . ?
C18 C19 1.372(9) . ?
C19 C20 1.361(9) . ?
C20 C21 1.387(7) . ?
C22 C27 1.381(6) . ?
C22 C23 1.388(6) . ?
C23 C24 1.379(6) . ?
C24 C25 1.360(7) . ?
C25 C26 1.368(7) . ?
C26 C27 1.390(6) . ?
C28 C33 1.382(6) . ?
C28 C29 1.387(6) . ?
C29 C30 1.378(6) . ?
C30 C31 1.366(8) . ?
C31 C32 1.369(8) . ?
C32 C33 1.379(6) . ?
C34 C39 1.385(6) . ?
C34 C35 1.390(6) . ?
C35 C36 1.398(7) . ?
C36 C37 1.366(9) . ?
C37 C38 1.355(8) . ?
C38 C39 1.379(6) . ?
C40 C41 1.371(6) . ?
C40 C45 1.392(6) . ?
C41 C42 1.385(6) . ?
C42 C43 1.365(6) . ?
C43 C44 1.370(7) . ?
C44 C45 1.385(6) . ?
C47 C49 1.449(6) . ?
C47 C48 1.502(6) . ?
C49 C50 1.407(6) . ?
C49 C54 1.416(6) . ?
C50 C51 1.347(7) . ?
C51 C52 1.384(8) . ?
C52 C53 1.358(7) . ?
C53 C54 1.420(6) . ?
C55 C60 1.377(6) . ?
C55 C56 1.392(6) . ?
C56 C57 1.391(6) . ?
C57 C58 1.349(8) . ?
C58 C59 1.361(8) . ?
C59 C60 1.397(7) . ?
C61 C62 1.371(7) . ?
C61 C66 1.387(6) . ?
C62 C63 1.385(7) . ?
C63 C64 1.352(9) . ?
C64 C65 1.354(8) . ?
C65 C66 1.372(7) . ?
C67 C72 1.371(6) . ?
C67 C68 1.389(6) . ?
C68 C69 1.375(6) . ?
C69 C70 1.365(7) . ?
C70 C71 1.368(7) . ?
C71 C72 1.390(6) . ?
C73 C78 1.369(6) . ?
C73 C74 1.382(6) . ?
C74 C75 1.387(6) . ?
C75 C76 1.364(7) . ?
C76 C77 1.346(7) . ?
C77 C78 1.390(6) . ?
C79 C80 1.364(6) . ?
C79 C84 1.387(6) . ?
C80 C81 1.390(7) . ?
C81 C82 1.369(8) . ?
C82 C83 1.360(7) . ?
C83 C84 1.361(6) . ?
C85 C86 1.352(7) . ?
C85 C90 1.372(7) . ?
C86 C87 1.392(9) . ?
C87 C88 1.324(10) . ?
C88 C89 1.339(10) . ?
C89 C90 1.383(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 O1 92.63(11) . . ?
N1 Rh1 S1 84.49(9) . . ?
O1 Rh1 S1 176.00(8) . . ?
N1 Rh1 Cl1 177.27(9) . . ?
O1 Rh1 Cl1 90.09(8) . . ?
S1 Rh1 Cl1 92.79(4) . . ?
N1 Rh1 P1 89.62(10) . . ?
O1 Rh1 P1 84.21(8) . . ?
S1 Rh1 P1 92.99(4) . . ?
Cl1 Rh1 P1 90.73(4) . . ?
N1 Rh1 P2 94.63(10) . . ?
O1 Rh1 P2 92.65(8) . . ?
S1 Rh1 P2 90.35(4) . . ?
Cl1 Rh1 P2 85.16(4) . . ?
P1 Rh1 P2 174.83(4) . . ?
N4 Rh2 O2 92.34(12) . . ?
N4 Rh2 S2 84.81(10) . . ?
O2 Rh2 S2 177.15(8) . . ?
N4 Rh2 Cl2 178.27(10) . . ?
O2 Rh2 Cl2 89.35(8) . . ?
S2 Rh2 Cl2 93.50(4) . . ?
N4 Rh2 P3 92.85(10) . . ?
O2 Rh2 P3 87.23(9) . . ?
S2 Rh2 P3 92.87(4) . . ?
Cl2 Rh2 P3 86.86(4) . . ?
N4 Rh2 P4 93.94(10) . . ?
O2 Rh2 P4 89.45(9) . . ?
S2 Rh2 P4 90.78(4) . . ?
Cl2 Rh2 P4 86.45(4) . . ?
P3 Rh2 P4 172.56(4) . . ?
C1 S1 Rh1 94.37(14) . . ?
C46 S2 Rh2 94.43(16) . . ?
C16 P1 C22 109.0(2) . . ?
C16 P1 C10 101.68(19) . . ?
C22 P1 C10 102.53(19) . . ?
C16 P1 Rh1 114.95(15) . . ?
C22 P1 Rh1 110.94(14) . . ?
C10 P1 Rh1 116.64(13) . . ?
C28 P2 C34 104.5(2) . . ?
C28 P2 C40 104.34(19) . . ?
C34 P2 C40 103.34(19) . . ?
C28 P2 Rh1 113.27(14) . . ?
C34 P2 Rh1 115.66(15) . . ?
C40 P2 Rh1 114.45(14) . . ?
C55 P3 C67 106.28(19) . . ?
C55 P3 C61 104.1(2) . . ?
C67 P3 C61 102.7(2) . . ?
C55 P3 Rh2 112.36(15) . . ?
C67 P3 Rh2 116.00(15) . . ?
C61 P3 Rh2 114.18(15) . . ?
C85 P4 C73 102.0(2) . . ?
C85 P4 C79 104.6(2) . . ?
C73 P4 C79 103.7(2) . . ?
C85 P4 Rh2 114.30(16) . . ?
C73 P4 Rh2 116.17(14) . . ?
C79 P4 Rh2 114.54(14) . . ?
C9 O1 Rh1 122.8(2) . . ?
C54 O2 Rh2 124.5(3) . . ?
C2 N1 N2 115.6(3) . . ?
C2 N1 Rh1 126.4(3) . . ?
N2 N1 Rh1 117.8(2) . . ?
C1 N2 N1 114.4(3) . . ?
C47 N4 N5 114.3(3) . . ?
C47 N4 Rh2 127.1(3) . . ?
N5 N4 Rh2 118.6(2) . . ?
C46 N5 N4 114.9(4) . . ?
N2 C1 N3 117.4(4) . . ?
N2 C1 S1 126.1(3) . . ?
N3 C1 S1 116.4(3) . . ?
N1 C2 C4 123.1(3) . . ?
N1 C2 C3 119.0(4) . . ?
C4 C2 C3 117.8(3) . . ?
C5 C4 C9 117.2(4) . . ?
C5 C4 C2 117.5(4) . . ?
C9 C4 C2 125.2(3) . . ?
C6 C5 C4 123.2(4) . . ?
C5 C6 C7 119.4(4) . . ?
C8 C7 C6 119.3(4) . . ?
C7 C8 C9 122.8(4) . . ?
O1 C9 C8 115.1(3) . . ?
O1 C9 C4 127.0(4) . . ?
C8 C9 C4 117.9(4) . . ?
C11 C10 C15 118.8(4) . . ?
C11 C10 P1 119.9(3) . . ?
C15 C10 P1 121.0(3) . . ?
C10 C11 C12 120.6(4) . . ?
C13 C12 C11 120.0(4) . . ?
C14 C13 C12 120.2(4) . . ?
C13 C14 C15 120.5(4) . . ?
C10 C15 C14 119.9(4) . . ?
C17 C16 C21 118.3(5) . . ?
C17 C16 P1 124.6(4) . . ?
C21 C16 P1 117.1(4) . . ?
C18 C17 C16 121.6(6) . . ?
C17 C18 C19 119.5(6) . . ?
C20 C19 C18 119.9(6) . . ?
C19 C20 C21 120.6(6) . . ?
C16 C21 C20 119.9(5) . . ?
C27 C22 C23 117.3(4) . . ?
C27 C22 P1 120.8(3) . . ?
C23 C22 P1 121.6(3) . . ?
C24 C23 C22 121.0(5) . . ?
C25 C24 C23 121.0(5) . . ?
C24 C25 C26 119.2(5) . . ?
C25 C26 C27 120.3(5) . . ?
C22 C27 C26 121.2(5) . . ?
C33 C28 C29 118.9(4) . . ?
C33 C28 P2 121.9(3) . . ?
C29 C28 P2 119.1(3) . . ?
C30 C29 C28 120.4(5) . . ?
C31 C30 C29 119.8(5) . . ?
C30 C31 C32 120.7(5) . . ?
C31 C32 C33 119.8(6) . . ?
C32 C33 C28 120.3(5) . . ?
C39 C34 C35 118.8(4) . . ?
C39 C34 P2 118.7(4) . . ?
C35 C34 P2 122.4(4) . . ?
C34 C35 C36 119.5(6) . . ?
C37 C36 C35 120.4(6) . . ?
C38 C37 C36 120.0(6) . . ?
C37 C38 C39 121.0(6) . . ?
C38 C39 C34 120.3(6) . . ?
C41 C40 C45 118.7(4) . . ?
C41 C40 P2 119.8(3) . . ?
C45 C40 P2 121.6(3) . . ?
C40 C41 C42 120.6(4) . . ?
C43 C42 C41 120.8(5) . . ?
C42 C43 C44 119.1(5) . . ?
C43 C44 C45 120.9(5) . . ?
C44 C45 C40 119.9(4) . . ?
N5 C46 N6 115.6(4) . . ?
N5 C46 S2 127.1(4) . . ?
N6 C46 S2 117.3(4) . . ?
N4 C47 C49 123.6(4) . . ?
N4 C47 C48 118.5(4) . . ?
C49 C47 C48 117.9(4) . . ?
C50 C49 C54 116.2(4) . . ?
C50 C49 C47 118.1(4) . . ?
C54 C49 C47 125.7(4) . . ?
C51 C50 C49 124.8(5) . . ?
C50 C51 C52 118.6(5) . . ?
C53 C52 C51 120.0(5) . . ?
C52 C53 C54 122.2(5) . . ?
O2 C54 C49 126.7(4) . . ?
O2 C54 C53 115.1(4) . . ?
C49 C54 C53 118.2(4) . . ?
C60 C55 C56 119.0(4) . . ?
C60 C55 P3 121.9(4) . . ?
C56 C55 P3 118.9(3) . . ?
C57 C56 C55 120.5(5) . . ?
C58 C57 C56 119.4(6) . . ?
C57 C58 C59 121.2(5) . . ?
C58 C59 C60 120.4(6) . . ?
C55 C60 C59 119.3(6) . . ?
C62 C61 C66 118.0(5) . . ?
C62 C61 P3 120.4(4) . . ?
C66 C61 P3 121.6(4) . . ?
C61 C62 C63 120.3(6) . . ?
C64 C63 C62 120.6(6) . . ?
C63 C64 C65 119.9(6) . . ?
C64 C65 C66 120.3(6) . . ?
C65 C66 C61 120.8(6) . . ?
C72 C67 C68 119.2(4) . . ?
C72 C67 P3 122.8(3) . . ?
C68 C67 P3 117.9(3) . . ?
C69 C68 C67 120.0(5) . . ?
C70 C69 C68 120.5(5) . . ?
C69 C70 C71 120.0(5) . . ?
C70 C71 C72 120.1(5) . . ?
C67 C72 C71 120.1(5) . . ?
C78 C73 C74 118.6(4) . . ?
C78 C73 P4 122.6(3) . . ?
C74 C73 P4 118.8(3) . . ?
C73 C74 C75 120.0(5) . . ?
C76 C75 C74 120.3(5) . . ?
C77 C76 C75 120.2(5) . . ?
C76 C77 C78 120.1(5) . . ?
C73 C78 C77 120.8(4) . . ?
C80 C79 C84 118.1(4) . . ?
C80 C79 P4 123.4(4) . . ?
C84 C79 P4 118.5(3) . . ?
C79 C80 C81 119.8(5) . . ?
C82 C81 C80 120.6(5) . . ?
C83 C82 C81 120.1(5) . . ?
C82 C83 C84 118.9(5) . . ?
C83 C84 C79 122.5(5) . . ?
C86 C85 C90 117.0(5) . . ?
C86 C85 P4 122.3(4) . . ?
C90 C85 P4 120.8(4) . . ?
C85 C86 C87 120.0(7) . . ?
C88 C87 C86 122.6(8) . . ?
C87 C88 C89 118.1(7) . . ?
C88 C89 C90 120.8(7) . . ?
C85 C90 C89 121.4(6) . . ?

_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    0.415
_refine_diff_density_min   -0.465
_refine_diff_density_rms    0.077