#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:21:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179478 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/75/4337566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4337566
loop_
_publ_author_name
'Chartrand, Daniel'
'Hanan, Garry S.'
_publ_section_title
;
 Rhodium amidinate dimers as structural and functional hubs for
 multimetallic assemblies.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              624
_journal_page_last               636
_journal_paper_doi               10.1021/ic4024585
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
;
C72 H56 N12 Rh2,2.5(C2 H6 O1 S1),H2 O1
;
_chemical_formula_sum            'C77 H73 N12 O3.5 Rh2 S2.5'
_chemical_formula_weight         1508.445
_chemical_name_systematic
; 
 tetra(N,N'-diphenyl-isonicotamidate) dirhodium, dimethylsulfoxide 
 pentasolvate, dihydrate 
 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.913(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.6654(14)
_cell_length_b                   27.3601(15)
_cell_length_c                   21.9392(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      15.00
_cell_volume                     14083.5(13)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Micro source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            47610
_diffrn_reflns_theta_full        68.12
_diffrn_reflns_theta_max         68.12
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.950
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinnabs (Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6216
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1941
_refine_ls_number_reflns         47610
_refine_ls_number_restraints     287
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+63.2468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                43788
_reflns_number_total             47610
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic4024585_si_003.cif
_cod_data_source_block           PIWTAR
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        14083.4(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4337566
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'
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 0.500030(13) 0.700360(10) 0.223074(14) 0.01697(7) Uani 1 1 d . . .
Rh2 Rh 0.520254(13) 0.642058(10) 0.153463(15) 0.01743(7) Uani 1 1 d . . .
Rh3 Rh 0.021054(13) 0.865046(11) 0.333263(15) 0.02031(8) Uani 1 1 d . . .
Rh4 Rh 0.005752(13) 0.807132(11) 0.245178(15) 0.01893(7) Uani 1 1 d . . .
N1 N 0.57456(15) 0.68050(13) 0.29885(16) 0.0196(7) Uani 1 1 d . . .
N2 N 0.58308(15) 0.61419(13) 0.23864(17) 0.0214(7) Uani 1 1 d . . .
N3 N 0.7507(2) 0.61110(18) 0.4724(2) 0.0467(12) Uani 1 1 d . . .
N4 N 0.45768(15) 0.64530(13) 0.24853(17) 0.0200(7) Uani 1 1 d . . .
N5 N 0.46156(15) 0.59573(12) 0.16514(17) 0.0207(7) Uani 1 1 d . . .
N6 N 0.3308(2) 0.49782(19) 0.2372(3) 0.0506(12) Uani 1 1 d . . .
N7 N 0.42641(15) 0.71792(13) 0.14311(17) 0.0197(7) Uani 1 1 d . . .
N8 N 0.45627(15) 0.67453(13) 0.07262(17) 0.0216(7) Uani 1 1 d . . .
N9 N 0.28319(17) 0.76871(16) -0.08722(19) 0.0324(9) Uani 1 1 d . . .
N10 N 0.54329(14) 0.75139(13) 0.19246(17) 0.0199(7) Uani 1 1 d . . .
N11 N 0.57813(15) 0.69077(13) 0.14625(17) 0.0200(7) Uani 1 1 d . . .
N12 N 0.67879(19) 0.84397(16) 0.1176(2) 0.0368(10) Uani 1 1 d . . .
N13 N 0.07511(15) 0.81533(13) 0.39839(17) 0.0213(7) Uani 1 1 d . . .
N14 N 0.04598(15) 0.75546(13) 0.31749(17) 0.0210(7) Uani 1 1 d . . .
N15 N 0.17322(18) 0.66277(14) 0.52509(19) 0.0320(9) Uani 1 1 d . . .
N16 N -0.04582(15) 0.83291(14) 0.34682(17) 0.0223(8) Uani 1 1 d . . .
N17 N -0.07063(15) 0.78972(14) 0.24865(17) 0.0221(8) Uani 1 1 d . . .
N18 N -0.22436(19) 0.7419(2) 0.3293(2) 0.0455(12) Uani 1 1 d . . .
N19 N -0.03359(17) 0.91173(14) 0.26313(18) 0.0259(8) Uani 1 1 d . . .
N20 N -0.03230(16) 0.86248(13) 0.17830(18) 0.0241(8) Uani 1 1 d . . .
N21 N -0.1250(2) 1.01474(16) 0.0529(2) 0.0408(11) Uani 1 1 d . . .
N22 N 0.08798(16) 0.89299(13) 0.31474(18) 0.0246(8) Uani 1 1 d . . .
N23 N 0.08288(15) 0.82722(13) 0.24710(17) 0.0227(8) Uani 1 1 d . . .
N24 N 0.2726(2) 0.89726(18) 0.2746(3) 0.0468(12) Uani 1 1 d . . .
C1 C 0.60199(18) 0.71657(16) 0.3474(2) 0.0221(9) Uani 1 1 d . . .
C2 C 0.57341(19) 0.73674(16) 0.3837(2) 0.0238(9) Uani 1 1 d . . .
H2 H 0.5366 0.7252 0.3768 0.029 Uiso 1 1 calc R . .
C3 C 0.5986(2) 0.77357(17) 0.4296(2) 0.0275(10) Uani 1 1 d . . .
H3 H 0.5785 0.7875 0.4535 0.033 Uiso 1 1 calc R . .
C4 C 0.6523(2) 0.79017(19) 0.4409(2) 0.0337(11) Uani 1 1 d . . .
H4 H 0.6699 0.8146 0.4736 0.040 Uiso 1 1 calc R . .
C5 C 0.6804(2) 0.77075(18) 0.4039(2) 0.0327(11) Uani 1 1 d . . .
H5 H 0.7173 0.7825 0.4111 0.039 Uiso 1 1 calc R . .
C6 C 0.65574(19) 0.73494(16) 0.3573(2) 0.0256(9) Uani 1 1 d . . .
H6 H 0.6751 0.7226 0.3317 0.031 Uiso 1 1 calc R . .
C7 C 0.59803(19) 0.56456(16) 0.2373(2) 0.0250(9) Uani 1 1 d . . .
C8 C 0.6238(2) 0.54990(18) 0.1954(2) 0.0336(11) Uani 1 1 d . . .
H8 H 0.6335 0.5735 0.1700 0.040 Uiso 1 1 calc R . .
C9 C 0.6352(2) 0.50097(19) 0.1908(3) 0.0384(12) Uani 1 1 d . . .
H9 H 0.6536 0.4913 0.1628 0.046 Uiso 1 1 calc R . .
C10 C 0.6203(2) 0.46591(17) 0.2262(2) 0.0332(11) Uani 1 1 d . . .
H10 H 0.6278 0.4323 0.2223 0.040 Uiso 1 1 calc R . .
C11 C 0.5946(2) 0.48060(18) 0.2673(2) 0.0335(11) Uani 1 1 d . . .
H11 H 0.5842 0.4568 0.2918 0.040 Uiso 1 1 calc R . .
C12 C 0.5834(2) 0.52968(17) 0.2735(2) 0.0279(10) Uani 1 1 d . . .
H12 H 0.5659 0.5392 0.3024 0.033 Uiso 1 1 calc R . .
C13 C 0.60132(19) 0.63973(15) 0.2947(2) 0.0221(9) Uani 1 1 d . . .
C14 C 0.6528(2) 0.62462(16) 0.3551(2) 0.0244(9) Uani 1 1 d . . .
C15 C 0.7062(2) 0.62211(19) 0.3540(3) 0.0345(11) Uani 1 1 d . . .
H15 H 0.7105 0.6244 0.3131 0.041 Uiso 1 1 calc R . .
C16 C 0.7532(2) 0.6162(2) 0.4138(3) 0.0469(15) Uani 1 1 d . . .
H16 H 0.7898 0.6159 0.4125 0.056 Uiso 1 1 calc R . .
C17 C 0.6988(3) 0.6110(2) 0.4720(3) 0.0428(13) Uani 1 1 d . . .
H17 H 0.6957 0.6053 0.5131 0.051 Uiso 1 1 calc R . .
C18 C 0.6492(2) 0.61844(17) 0.4161(2) 0.0308(11) Uani 1 1 d . . .
H18 H 0.6133 0.6193 0.4193 0.037 Uiso 1 1 calc R . .
C19 C 0.45095(19) 0.64877(16) 0.3098(2) 0.0220(9) Uani 1 1 d . . .
C20 C 0.4852(2) 0.62119(17) 0.3650(2) 0.0283(10) Uani 1 1 d . . .
H20 H 0.5126 0.5992 0.3617 0.034 Uiso 1 1 calc R . .
C21 C 0.4792(2) 0.6261(2) 0.4245(2) 0.0375(12) Uani 1 1 d . . .
H21 H 0.5034 0.6080 0.4624 0.045 Uiso 1 1 calc R . .
C22 C 0.4388(2) 0.65684(19) 0.4296(2) 0.0350(11) Uani 1 1 d . . .
H22 H 0.4340 0.6590 0.4702 0.042 Uiso 1 1 calc R . .
C23 C 0.4048(2) 0.68486(17) 0.3748(2) 0.0302(10) Uani 1 1 d . . .
H23 H 0.3775 0.7068 0.3784 0.036 Uiso 1 1 calc R . .
C24 C 0.4109(2) 0.68063(17) 0.3154(2) 0.0265(10) Uani 1 1 d . . .
H24 H 0.3875 0.6996 0.2780 0.032 Uiso 1 1 calc R . .
C25 C 0.43111(19) 0.56376(15) 0.1119(2) 0.0237(9) Uani 1 1 d . . .
C26 C 0.3738(2) 0.57168(17) 0.0712(2) 0.0282(10) Uani 1 1 d . . .
H26 H 0.3540 0.5975 0.0816 0.034 Uiso 1 1 calc R . .
C27 C 0.3451(2) 0.54284(18) 0.0160(2) 0.0359(11) Uani 1 1 d . . .
H27 H 0.3061 0.5488 -0.0112 0.043 Uiso 1 1 calc R . .
C28 C 0.3740(2) 0.50473(18) 0.0005(3) 0.0387(12) Uani 1 1 d . . .
H28 H 0.3548 0.4848 -0.0374 0.046 Uiso 1 1 calc R . .
C29 C 0.4302(3) 0.49651(18) 0.0408(3) 0.0405(13) Uani 1 1 d . . .
H29 H 0.4497 0.4706 0.0301 0.049 Uiso 1 1 calc R . .
C30 C 0.4593(2) 0.52515(16) 0.0968(2) 0.0299(10) Uani 1 1 d . . .
H30 H 0.4981 0.5185 0.1244 0.036 Uiso 1 1 calc R . .
C31 C 0.44306(19) 0.60510(16) 0.2122(2) 0.0236(9) Uani 1 1 d . . .
C32 C 0.4046(2) 0.56844(16) 0.2239(2) 0.0258(9) Uani 1 1 d . . .
C33 C 0.4221(2) 0.52026(19) 0.2415(3) 0.0386(12) Uani 1 1 d . . .
H33 H 0.4595 0.5103 0.2484 0.046 Uiso 1 1 calc R . .
C34 C 0.3846(3) 0.4877(2) 0.2487(3) 0.0517(15) Uani 1 1 d . . .
H34 H 0.3980 0.4556 0.2628 0.062 Uiso 1 1 calc R . .
C35 C 0.3140(2) 0.5438(2) 0.2197(3) 0.0397(12) Uani 1 1 d . . .
H35 H 0.2757 0.5522 0.2108 0.048 Uiso 1 1 calc R . .
C36 C 0.3495(2) 0.58012(18) 0.2136(2) 0.0293(10) Uani 1 1 d . . .
H36 H 0.3359 0.6126 0.2025 0.035 Uiso 1 1 calc R . .
C37 C 0.38145(18) 0.73710(15) 0.1574(2) 0.0208(9) Uani 1 1 d . . .
C38 C 0.32798(19) 0.71554(17) 0.1337(2) 0.0263(9) Uani 1 1 d . . .
H38 H 0.3204 0.6881 0.1049 0.032 Uiso 1 1 calc R . .
C39 C 0.2854(2) 0.73327(19) 0.1514(3) 0.0345(11) Uani 1 1 d . . .
H39 H 0.2489 0.7183 0.1341 0.041 Uiso 1 1 calc R . .
C40 C 0.2959(2) 0.77269(19) 0.1940(3) 0.0344(11) Uani 1 1 d . . .
H40 H 0.2669 0.7848 0.2064 0.041 Uiso 1 1 calc R . .
C41 C 0.3496(2) 0.79443(17) 0.2187(2) 0.0309(10) Uani 1 1 d . . .
H41 H 0.3571 0.8214 0.2483 0.037 Uiso 1 1 calc R . .
C42 C 0.3921(2) 0.77729(16) 0.2008(2) 0.0248(9) Uani 1 1 d . . .
H42 H 0.4284 0.7926 0.2177 0.030 Uiso 1 1 calc R . .
C43 C 0.45747(18) 0.66791(16) 0.0090(2) 0.0204(9) Uani 1 1 d . . .
C44 C 0.46135(18) 0.70671(17) -0.0298(2) 0.0236(9) Uani 1 1 d . . .
H44 H 0.4643 0.7392 -0.0135 0.028 Uiso 1 1 calc R . .
C45 C 0.4609(2) 0.69817(17) -0.0926(2) 0.0284(10) Uani 1 1 d . . .
H45 H 0.4623 0.7250 -0.1194 0.034 Uiso 1 1 calc R . .
C46 C 0.4585(2) 0.65152(19) -0.1162(2) 0.0304(10) Uani 1 1 d . . .
H46 H 0.4583 0.6460 -0.1591 0.036 Uiso 1 1 calc R . .
C47 C 0.4562(2) 0.61200(17) -0.0769(2) 0.0286(10) Uani 1 1 d . . .
H47 H 0.4550 0.5795 -0.0927 0.034 Uiso 1 1 calc R . .
C48 C 0.4556(2) 0.62025(17) -0.0156(2) 0.0268(10) Uani 1 1 d . . .
H48 H 0.4539 0.5933 0.0108 0.032 Uiso 1 1 calc R . .
C49 C 0.41983(18) 0.70453(15) 0.0822(2) 0.0201(9) Uani 1 1 d . . .
C50 C 0.37101(18) 0.72597(16) 0.0231(2) 0.0216(9) Uani 1 1 d . . .
C51 C 0.33599(19) 0.69748(17) -0.0305(2) 0.0254(9) Uani 1 1 d . . .
H51 H 0.3410 0.6631 -0.0306 0.030 Uiso 1 1 calc R . .
C52 C 0.2935(2) 0.72069(19) -0.0838(2) 0.0307(11) Uani 1 1 d . . .
H52 H 0.2702 0.7011 -0.1205 0.037 Uiso 1 1 calc R . .
C53 C 0.3166(2) 0.79490(18) -0.0348(2) 0.0294(10) Uani 1 1 d . . .
H53 H 0.3097 0.8291 -0.0356 0.035 Uiso 1 1 calc R . .
C54 C 0.36064(19) 0.77586(16) 0.0207(2) 0.0237(9) Uani 1 1 d . . .
H54 H 0.3833 0.7965 0.0564 0.028 Uiso 1 1 calc R . .
C55 C 0.52811(18) 0.80148(15) 0.1907(2) 0.0207(9) Uani 1 1 d . . .
C56 C 0.50181(19) 0.82540(16) 0.1289(2) 0.0247(9) Uani 1 1 d . . .
H56 H 0.4935 0.8077 0.0888 0.030 Uiso 1 1 calc R . .
C57 C 0.4880(2) 0.87431(18) 0.1261(2) 0.0322(11) Uani 1 1 d . . .
H57 H 0.4714 0.8904 0.0842 0.039 Uiso 1 1 calc R . .
C58 C 0.4982(2) 0.90015(18) 0.1842(3) 0.0338(11) Uani 1 1 d . . .
H58 H 0.4890 0.9339 0.1824 0.041 Uiso 1 1 calc R . .
C59 C 0.5222(2) 0.87603(18) 0.2451(2) 0.0316(10) Uani 1 1 d . . .
H59 H 0.5282 0.8933 0.2849 0.038 Uiso 1 1 calc R . .
C60 C 0.5374(2) 0.82720(16) 0.2487(2) 0.0273(10) Uani 1 1 d . . .
H60 H 0.5542 0.8114 0.2908 0.033 Uiso 1 1 calc R . .
C61 C 0.62328(19) 0.67124(15) 0.1323(2) 0.0214(9) Uani 1 1 d . . .
C62 C 0.6097(2) 0.64338(15) 0.0746(2) 0.0237(9) Uani 1 1 d . . .
H62 H 0.5711 0.6392 0.0445 0.028 Uiso 1 1 calc R . .
C63 C 0.6530(2) 0.62184(16) 0.0612(2) 0.0280(10) Uani 1 1 d . . .
H63 H 0.6435 0.6028 0.0220 0.034 Uiso 1 1 calc R . .
C64 C 0.7092(2) 0.62765(19) 0.1036(3) 0.0366(12) Uani 1 1 d . . .
H64 H 0.7385 0.6130 0.0938 0.044 Uiso 1 1 calc R . .
C65 C 0.7226(2) 0.6552(2) 0.1611(3) 0.0373(12) Uani 1 1 d . . .
H65 H 0.7614 0.6592 0.1909 0.045 Uiso 1 1 calc R . .
C66 C 0.68031(19) 0.67687(17) 0.1756(2) 0.0271(10) Uani 1 1 d . . .
H66 H 0.6901 0.6956 0.2152 0.033 Uiso 1 1 calc R . .
C67 C 0.57697(18) 0.73689(15) 0.1633(2) 0.0203(9) Uani 1 1 d . . .
C68 C 0.61330(18) 0.77431(16) 0.1481(2) 0.0224(9) Uani 1 1 d . . .
C69 C 0.6096(2) 0.77961(17) 0.0837(2) 0.0277(10) Uani 1 1 d . . .
H69 H 0.5847 0.7595 0.0488 0.033 Uiso 1 1 calc R . .
C70 C 0.6428(2) 0.81464(18) 0.0713(3) 0.0340(11) Uani 1 1 d . . .
H70 H 0.6398 0.8180 0.0269 0.041 Uiso 1 1 calc R . .
C71 C 0.6818(2) 0.83852(19) 0.1794(3) 0.0344(11) Uani 1 1 d . . .
H71 H 0.7071 0.8591 0.2133 0.041 Uiso 1 1 calc R . .
C72 C 0.6502(2) 0.80474(17) 0.1970(2) 0.0286(10) Uani 1 1 d . . .
H72 H 0.6537 0.8025 0.2417 0.034 Uiso 1 1 calc R . .
C73 C 0.11956(19) 0.83493(15) 0.4562(2) 0.0238(9) Uani 1 1 d . . .
C74 C 0.1754(2) 0.83540(17) 0.4621(2) 0.0278(10) Uani 1 1 d . . .
H74 H 0.1852 0.8191 0.4300 0.033 Uiso 1 1 calc R . .
C75 C 0.2171(2) 0.85979(18) 0.5152(2) 0.0355(12) Uani 1 1 d . . .
H75 H 0.2550 0.8612 0.5180 0.043 Uiso 1 1 calc R . .
C76 C 0.2039(2) 0.88214(19) 0.5640(3) 0.0419(13) Uani 1 1 d . . .
H76 H 0.2325 0.8984 0.6005 0.050 Uiso 1 1 calc R . .
C77 C 0.1484(2) 0.88029(18) 0.5588(2) 0.0375(12) Uani 1 1 d . . .
H77 H 0.1392 0.8950 0.5924 0.045 Uiso 1 1 calc R . .
C78 C 0.1060(2) 0.85739(17) 0.5054(2) 0.0300(10) Uani 1 1 d . . .
H78 H 0.0679 0.8569 0.5021 0.036 Uiso 1 1 calc R . .
C79 C 0.03192(18) 0.70556(15) 0.3015(2) 0.0216(9) Uani 1 1 d . . .
C80 C 0.0489(2) 0.68183(16) 0.2562(2) 0.0272(10) Uani 1 1 d . . .
H80 H 0.0727 0.6983 0.2391 0.033 Uiso 1 1 calc R . .
C81 C 0.0314(2) 0.63468(18) 0.2362(2) 0.0335(11) Uani 1 1 d . . .
H81 H 0.0436 0.6187 0.2058 0.040 Uiso 1 1 calc R . .
C82 C -0.0037(2) 0.61061(17) 0.2601(2) 0.0376(12) Uani 1 1 d . . .
H82 H -0.0164 0.5784 0.2453 0.045 Uiso 1 1 calc R . .
C83 C -0.0204(2) 0.63314(17) 0.3051(3) 0.0346(11) Uani 1 1 d . . .
H83 H -0.0443 0.6164 0.3217 0.041 Uiso 1 1 calc R . .
C84 C -0.0023(2) 0.68047(17) 0.3265(2) 0.0287(10) Uani 1 1 d . . .
H84 H -0.0133 0.6957 0.3584 0.034 Uiso 1 1 calc R . .
C85 C 0.07630(18) 0.76947(16) 0.3797(2) 0.0213(9) Uani 1 1 d . . .
C86 C 0.11066(18) 0.73273(15) 0.4305(2) 0.0218(9) Uani 1 1 d . . .
C87 C 0.1510(2) 0.70373(17) 0.4213(2) 0.0264(10) Uani 1 1 d . . .
H87 H 0.1581 0.7071 0.3822 0.032 Uiso 1 1 calc R . .
C88 C 0.1810(2) 0.66991(18) 0.4692(2) 0.0309(10) Uani 1 1 d . . .
H88 H 0.2088 0.6506 0.4621 0.037 Uiso 1 1 calc R . .
C89 C 0.1342(2) 0.69113(19) 0.5340(2) 0.0349(11) Uani 1 1 d . . .
H89 H 0.1279 0.6870 0.5735 0.042 Uiso 1 1 calc R . .
C90 C 0.1028(2) 0.72583(18) 0.4886(2) 0.0302(10) Uani 1 1 d . . .
H90 H 0.0757 0.7451 0.4971 0.036 Uiso 1 1 calc R . .
C91 C -0.04566(19) 0.83761(18) 0.4112(2) 0.0253(9) Uani 1 1 d . . .
C92 C -0.0403(2) 0.79812(18) 0.4530(2) 0.0272(10) Uani 1 1 d . . .
H92 H -0.0383 0.7660 0.4375 0.033 Uiso 1 1 calc R . .
C93 C -0.0378(2) 0.80454(19) 0.5164(2) 0.0335(11) Uani 1 1 d . . .
H93 H -0.0354 0.7770 0.5437 0.040 Uiso 1 1 calc R . .
C94 C -0.0389(2) 0.8518(2) 0.5405(2) 0.0356(12) Uani 1 1 d . . .
H94 H -0.0364 0.8565 0.5845 0.043 Uiso 1 1 calc R . .
C95 C -0.0435(2) 0.8910(2) 0.4998(2) 0.0387(12) Uani 1 1 d . . .
H95 H -0.0445 0.9231 0.5159 0.046 Uiso 1 1 calc R . .
C96 C -0.0469(2) 0.88479(17) 0.4356(2) 0.0302(10) Uani 1 1 d . . .
H96 H -0.0500 0.9125 0.4082 0.036 Uiso 1 1 calc R . .
C97 C -0.11332(18) 0.76976(17) 0.1907(2) 0.0250(9) Uani 1 1 d . . .
C98 C -0.1655(2) 0.7926(2) 0.1577(2) 0.0344(11) Uani 1 1 d . . .
H98 H -0.1740 0.8217 0.1756 0.041 Uiso 1 1 calc R . .
C99 C -0.2056(2) 0.7734(3) 0.0984(3) 0.0472(15) Uani 1 1 d . . .
H99 H -0.2411 0.7894 0.0760 0.057 Uiso 1 1 calc R . .
C100 C -0.1936(2) 0.7309(2) 0.0721(3) 0.0483(15) Uani 1 1 d . . .
H100 H -0.2211 0.7174 0.0321 0.058 Uiso 1 1 calc R . .
C101 C -0.1421(2) 0.7087(2) 0.1038(3) 0.0423(13) Uani 1 1 d . . .
H101 H -0.1339 0.6797 0.0853 0.051 Uiso 1 1 calc R . .
C102 C -0.1012(2) 0.72748(19) 0.1627(2) 0.0319(11) Uani 1 1 d . . .
H102 H -0.0653 0.7118 0.1839 0.038 Uiso 1 1 calc R . .
C103 C -0.08059(18) 0.80243(16) 0.3010(2) 0.0224(9) Uani 1 1 d . . .
C104 C -0.13127(19) 0.78167(18) 0.3097(2) 0.0259(10) Uani 1 1 d . . .
C105 C -0.1403(2) 0.73182(18) 0.3075(2) 0.0300(10) Uani 1 1 d . . .
H105 H -0.1152 0.7101 0.2990 0.036 Uiso 1 1 calc R . .
C106 C -0.1870(2) 0.7138(2) 0.3181(2) 0.0383(12) Uani 1 1 d . . .
H106 H -0.1923 0.6794 0.3172 0.046 Uiso 1 1 calc R . .
C107 C -0.2152(2) 0.7899(3) 0.3304(3) 0.0462(14) Uani 1 1 d . . .
H107 H -0.2417 0.8108 0.3378 0.055 Uiso 1 1 calc R . .
C108 C -0.1700(2) 0.8116(2) 0.3216(2) 0.0354(11) Uani 1 1 d . . .
H108 H -0.1655 0.8461 0.3236 0.042 Uiso 1 1 calc R . .
C109 C -0.0663(2) 0.94483(17) 0.2841(2) 0.0323(11) Uani 1 1 d . . .
C110 C -0.1240(2) 0.9372(2) 0.2651(3) 0.0397(12) Uani 1 1 d . . .
H110 H -0.1427 0.9122 0.2338 0.048 Uiso 1 1 calc R . .
C111 C -0.1552(3) 0.9658(2) 0.2911(3) 0.0516(15) Uani 1 1 d . . .
H111 H -0.1947 0.9598 0.2785 0.062 Uiso 1 1 calc R . .
C112 C -0.1282(3) 1.0025(2) 0.3351(3) 0.0561(17) Uani 1 1 d . . .
H112 H -0.1491 1.0221 0.3531 0.067 Uiso 1 1 calc R . .
C113 C -0.0710(3) 1.0112(2) 0.3533(3) 0.0524(16) Uani 1 1 d . . .
H113 H -0.0530 1.0370 0.3835 0.063 Uiso 1 1 calc R . .
C114 C -0.0390(3) 0.98265(19) 0.3283(2) 0.0404(13) Uani 1 1 d . . .
H114 H 0.0004 0.9888 0.3410 0.048 Uiso 1 1 calc R . .
C115 C -0.0322(2) 0.85903(17) 0.1134(2) 0.0284(10) Uani 1 1 d . . .
C116 C -0.0706(2) 0.82824(18) 0.0659(2) 0.0332(11) Uani 1 1 d . . .
H116 H -0.0966 0.8091 0.0766 0.040 Uiso 1 1 calc R . .
C117 C -0.0705(3) 0.8257(2) 0.0028(3) 0.0491(15) Uani 1 1 d . . .
H117 H -0.0968 0.8049 -0.0298 0.059 Uiso 1 1 calc R . .
C118 C -0.0325(3) 0.8532(2) -0.0130(3) 0.0552(18) Uani 1 1 d . . .
H118 H -0.0333 0.8517 -0.0566 0.066 Uiso 1 1 calc R . .
C119 C 0.0065(3) 0.8829(2) 0.0347(3) 0.0495(15) Uani 1 1 d . . .
H119 H 0.0334 0.9010 0.0243 0.059 Uiso 1 1 calc R . .
C120 C 0.0064(2) 0.88651(18) 0.0974(3) 0.0343(11) Uani 1 1 d . . .
H120 H 0.0327 0.9076 0.1297 0.041 Uiso 1 1 calc R . .
C121 C -0.04682(19) 0.90367(17) 0.1990(2) 0.0262(10) Uani 1 1 d . . .
C122 C -0.0763(2) 0.94235(17) 0.1494(2) 0.0279(10) Uani 1 1 d . . .
C123 C -0.1267(2) 0.93381(17) 0.0939(2) 0.0302(10) Uani 1 1 d . . .
H123 H -0.1456 0.9032 0.0880 0.036 Uiso 1 1 calc R . .
C124 C -0.1489(2) 0.97068(19) 0.0477(2) 0.0375(12) Uani 1 1 d . . .
H124 H -0.1833 0.9644 0.0098 0.045 Uiso 1 1 calc R . .
C125 C -0.0779(3) 1.0233(2) 0.1068(3) 0.0419(13) Uani 1 1 d . . .
H125 H -0.0609 1.0548 0.1121 0.050 Uiso 1 1 calc R . .
C126 C -0.0525(2) 0.98837(17) 0.1558(2) 0.0316(10) Uani 1 1 d . . .
H126 H -0.0187 0.9961 0.1937 0.038 Uiso 1 1 calc R . .
C127 C 0.1038(2) 0.94203(17) 0.3334(2) 0.0297(10) Uani 1 1 d . . .
C128 C 0.1069(2) 0.97660(18) 0.2884(3) 0.0339(11) Uani 1 1 d . . .
H128 H 0.0992 0.9670 0.2439 0.041 Uiso 1 1 calc R . .
C129 C 0.1210(3) 1.0247(2) 0.3072(3) 0.0440(13) Uani 1 1 d . . .
H129 H 0.1234 1.0476 0.2759 0.053 Uiso 1 1 calc R . .
C130 C 0.1316(3) 1.0397(2) 0.3713(3) 0.0533(16) Uani 1 1 d . . .
H130 H 0.1410 1.0728 0.3842 0.064 Uiso 1 1 calc R . .
C131 C 0.1283(3) 1.0055(2) 0.4170(3) 0.0572(17) Uani 1 1 d . . .
H131 H 0.1353 1.0154 0.4612 0.069 Uiso 1 1 calc R . .
C132 C 0.1149(3) 0.95734(19) 0.3982(3) 0.0404(13) Uani 1 1 d . . .
H132 H 0.1131 0.9343 0.4297 0.048 Uiso 1 1 calc R . .
C133 C 0.10959(19) 0.78989(16) 0.2260(2) 0.0235(9) Uani 1 1 d . . .
C134 C 0.16111(19) 0.76874(17) 0.2694(2) 0.0256(9) Uani 1 1 d . . .
H134 H 0.1804 0.7816 0.3131 0.031 Uiso 1 1 calc R . .
C135 C 0.1841(2) 0.72951(18) 0.2495(2) 0.0301(10) Uani 1 1 d . . .
H135 H 0.2191 0.7157 0.2795 0.036 Uiso 1 1 calc R . .
C136 C 0.1567(2) 0.71011(18) 0.1864(2) 0.0307(10) Uani 1 1 d . . .
H136 H 0.1729 0.6834 0.1727 0.037 Uiso 1 1 calc R . .
C137 C 0.1052(2) 0.73000(17) 0.1433(2) 0.0294(10) Uani 1 1 d . . .
H137 H 0.0855 0.7160 0.1004 0.035 Uiso 1 1 calc R . .
C138 C 0.0823(2) 0.77011(17) 0.1622(2) 0.0272(10) Uani 1 1 d . . .
H138 H 0.0478 0.7842 0.1316 0.033 Uiso 1 1 calc R . .
C139 C 0.10970(19) 0.86701(16) 0.2797(2) 0.0244(9) Uani 1 1 d . . .
C140 C 0.1654(2) 0.88117(16) 0.2770(2) 0.0272(10) Uani 1 1 d . . .
C141 C 0.1727(2) 0.87983(18) 0.2180(3) 0.0329(11) Uani 1 1 d . . .
H141 H 0.1414 0.8731 0.1771 0.039 Uiso 1 1 calc R . .
C142 C 0.2263(2) 0.8884(2) 0.2195(3) 0.0410(13) Uani 1 1 d . . .
H142 H 0.2304 0.8880 0.1783 0.049 Uiso 1 1 calc R . .
C143 C 0.2649(2) 0.9002(2) 0.3306(3) 0.0422(13) Uani 1 1 d . . .
H143 H 0.2970 0.9079 0.3704 0.051 Uiso 1 1 calc R . .
C144 C 0.2131(2) 0.89276(18) 0.3348(3) 0.0336(11) Uani 1 1 d . . .
H144 H 0.2101 0.8955 0.3764 0.040 Uiso 1 1 calc R . .
S1 S 0.85528(8) 0.55586(6) 0.37157(9) 0.0567(4) Uani 1 1 d D . .
O1 O 0.8657(2) 0.59532(16) 0.3310(3) 0.0759(15) Uani 1 1 d D . .
C310 C 0.8023(3) 0.5170(2) 0.3135(3) 0.0586(17) Uani 1 1 d D . .
H10A H 0.7988 0.4871 0.3362 0.088 Uiso 1 1 calc R . .
H10B H 0.8134 0.5085 0.2770 0.088 Uiso 1 1 calc R . .
H10C H 0.7656 0.5340 0.2954 0.088 Uiso 1 1 calc R . .
C311 C 0.9136(3) 0.5150(3) 0.3939(3) 0.073(2) Uani 1 1 d D . .
H11A H 0.9045 0.4847 0.4114 0.109 Uiso 1 1 calc R . .
H11B H 0.9474 0.5301 0.4282 0.109 Uiso 1 1 calc R . .
H11C H 0.9212 0.5076 0.3546 0.109 Uiso 1 1 calc R . .
S2A S 0.7510(2) 0.89360(16) 0.4251(2) 0.0480(15) Uani 0.320(6) 1 d PDU A 1
O2A O 0.7738(7) 0.8922(7) 0.5004(4) 0.090(4) Uani 0.320(6) 1 d PDU A 1
C320 C 0.8111(6) 0.9154(10) 0.4103(12) 0.133(8) Uani 0.320(6) 1 d PDU A 1
H20A H 0.8080 0.9039 0.3666 0.200 Uiso 0.320(6) 1 calc PR A 1
H20B H 0.8464 0.9028 0.4451 0.200 Uiso 0.320(6) 1 calc PR A 1
H20C H 0.8117 0.9512 0.4112 0.200 Uiso 0.320(6) 1 calc PR A 1
C321 C 0.7054(2) 0.93623(17) 0.3915(2) 0.113(6) Uiso 0.320(6) 1 d PDU A 1
H21A H 0.6905 0.9479 0.4235 0.170 Uiso 0.320(6) 1 calc PR A 1
H21B H 0.6740 0.9235 0.3518 0.170 Uiso 0.320(6) 1 calc PR A 1
H21C H 0.7238 0.9633 0.3787 0.170 Uiso 0.320(6) 1 calc PR A 1
S2B S 0.7539(2) 0.92302(17) 0.3887(2) 0.0639(17) Uani 0.338(5) 1 d PRDU B 2
O2B O 0.7350(2) 0.89546(17) 0.3259(2) 0.090(4) Uani 0.338(5) 1 d PRDU B 2
C322 C 0.6945(2) 0.93073(17) 0.4122(2) 0.074(5) Uani 0.338(5) 1 d PRDU B 2
H22A H 0.6868 0.8997 0.4293 0.111 Uiso 0.338(5) 1 calc PR B 2
H22B H 0.6607 0.9409 0.3732 0.111 Uiso 0.338(5) 1 calc PR B 2
H22C H 0.7039 0.9558 0.4470 0.111 Uiso 0.338(5) 1 calc PR B 2
C323 C 0.7960(7) 0.8857(8) 0.4549(5) 0.090(7) Uiso 0.338(5) 1 d PDU B 2
H23A H 0.8214 0.8660 0.4414 0.135 Uiso 0.338(5) 1 calc PR B 2
H23B H 0.7715 0.8642 0.4674 0.135 Uiso 0.338(5) 1 calc PR B 2
H23C H 0.8188 0.9062 0.4932 0.135 Uiso 0.338(5) 1 calc PR B 2
S2C S 0.7371(4) 0.9192(3) 0.4522(4) 0.099(3) Uani 0.341(6) 1 d PDU C 3
O2C O 0.7662(7) 0.8738(6) 0.4677(10) 0.097(4) Uani 0.341(6) 1 d PDU C 3
C324 C 0.6690(5) 0.9135(7) 0.3893(7) 0.057(4) Uani 0.341(6) 1 d PDU C 3
H24A H 0.6717 0.9065 0.3469 0.085 Uiso 0.341(6) 1 calc PR C 3
H24B H 0.6479 0.9440 0.3855 0.085 Uiso 0.341(6) 1 calc PR C 3
H24C H 0.6489 0.8866 0.4002 0.085 Uiso 0.341(6) 1 calc PR C 3
C325 C 0.7685(8) 0.9569(9) 0.4103(11) 0.095(6) Uani 0.341(6) 1 d PDU C 3
H25A H 0.7580 0.9910 0.4127 0.143 Uiso 0.341(6) 1 calc PR C 3
H25B H 0.7548 0.9468 0.3635 0.143 Uiso 0.341(6) 1 calc PR C 3
H25C H 0.8101 0.9536 0.4317 0.143 Uiso 0.341(6) 1 calc PR C 3
S3A S 0.39024(8) 0.45310(7) 0.41346(9) 0.0527(6) Uani 0.874(4) 1 d PDU D 1
O3A O 0.4090(2) 0.43705(18) 0.4845(2) 0.0664(16) Uani 0.874(4) 1 d PDU D 1
C330 C 0.3172(2) 0.4694(3) 0.3865(3) 0.0569(18) Uani 0.874(4) 1 d PDU D 1
H30A H 0.2944 0.4399 0.3822 0.085 Uiso 0.874(4) 1 calc PR D 1
H30B H 0.3044 0.4859 0.3432 0.085 Uiso 0.874(4) 1 calc PR D 1
H30C H 0.3127 0.4915 0.4192 0.085 Uiso 0.874(4) 1 calc PR D 1
C331 C 0.4173(4) 0.5134(3) 0.4177(4) 0.072(2) Uani 0.874(4) 1 d PDU D 1
H31A H 0.4591 0.5124 0.4361 0.108 Uiso 0.874(4) 1 calc PR D 1
H31B H 0.4051 0.5335 0.4465 0.108 Uiso 0.874(4) 1 calc PR D 1
H31C H 0.4028 0.5277 0.3729 0.108 Uiso 0.874(4) 1 calc PR D 1
S3B S 0.4006(8) 0.4766(8) 0.4655(9) 0.094(5) Uani 0.126(4) 1 d PDU D 2
O3B O 0.4145(14) 0.4724(15) 0.5380(10) 0.074(6) Uani 0.126(4) 1 d PDU D 2
C332 C 0.3272(11) 0.491(3) 0.426(2) 0.070(4) Uani 0.126(4) 1 d PDU D 2
H32A H 0.3055 0.4606 0.4087 0.105 Uiso 0.126(4) 1 calc PR D 2
H32B H 0.3208 0.5131 0.3885 0.105 Uiso 0.126(4) 1 calc PR D 2
H32C H 0.3146 0.5062 0.4577 0.105 Uiso 0.126(4) 1 calc PR D 2
C333 C 0.4648(14) 0.467(2) 0.455(2) 0.069(5) Uani 0.126(4) 1 d PDU D 2
H33A H 0.4876 0.4967 0.4665 0.104 Uiso 0.126(4) 1 calc PR D 2
H33B H 0.4559 0.4578 0.4089 0.104 Uiso 0.126(4) 1 calc PR D 2
H33C H 0.4863 0.4403 0.4848 0.104 Uiso 0.126(4) 1 calc PR D 2
S4A S 0.22329(8) 0.57394(6) 0.28909(8) 0.0386(6) Uani 0.762(5) 1 d PDU E 1
O4A O 0.2021(5) 0.6004(4) 0.2237(3) 0.056(2) Uani 0.762(5) 1 d PDU E 1
C340 C 0.1727(4) 0.5830(5) 0.3233(5) 0.079(4) Uani 0.762(5) 1 d PDU E 1
H40A H 0.1676 0.6181 0.3279 0.119 Uiso 0.762(5) 1 calc PR E 1
H40B H 0.1861 0.5674 0.3672 0.119 Uiso 0.762(5) 1 calc PR E 1
H40C H 0.1362 0.5685 0.2938 0.119 Uiso 0.762(5) 1 calc PR E 1
C341 C 0.2781(4) 0.6116(5) 0.3455(6) 0.062(3) Uani 0.762(5) 1 d PDU E 1
H41A H 0.3102 0.6127 0.3321 0.093 Uiso 0.762(5) 1 calc PR E 1
H41B H 0.2910 0.5981 0.3906 0.093 Uiso 0.762(5) 1 calc PR E 1
H41C H 0.2633 0.6447 0.3449 0.093 Uiso 0.762(5) 1 calc PR E 1
S4B S 0.1982(4) 0.6082(3) 0.2986(5) 0.075(3) Uani 0.238(5) 1 d PDU E 2
O4B O 0.1892(18) 0.5946(13) 0.2291(9) 0.065(7) Uani 0.238(5) 1 d PDU E 2
C342 C 0.1740(18) 0.5583(11) 0.3315(18) 0.074(9) Uani 0.238(5) 1 d PDU E 2
H42A H 0.1790 0.5659 0.3772 0.111 Uiso 0.238(5) 1 calc PR E 2
H42B H 0.1960 0.5291 0.3316 0.111 Uiso 0.238(5) 1 calc PR E 2
H42C H 0.1335 0.5525 0.3039 0.111 Uiso 0.238(5) 1 calc PR E 2
C343 C 0.2723(7) 0.602(2) 0.347(2) 0.081(11) Uani 0.238(5) 1 d PDU E 2
H43A H 0.2858 0.5711 0.3375 0.121 Uiso 0.238(5) 1 calc PR E 2
H43B H 0.2794 0.6035 0.3949 0.121 Uiso 0.238(5) 1 calc PR E 2
H43C H 0.2926 0.6292 0.3371 0.121 Uiso 0.238(5) 1 calc PR E 2
S5A S 0.29690(10) 0.57299(7) 0.52962(11) 0.0434(7) Uani 0.739(6) 1 d PDU F 1
O5A O 0.3470(3) 0.5724(2) 0.5110(3) 0.0591(18) Uani 0.739(6) 1 d PDU F 1
C350 C 0.3164(11) 0.6085(7) 0.6018(8) 0.044(3) Uani 0.739(6) 1 d PDU F 1
H50A H 0.3527 0.5966 0.6355 0.066 Uiso 0.739(6) 1 calc PR F 1
H50B H 0.2869 0.6062 0.6192 0.066 Uiso 0.739(6) 1 calc PR F 1
H50C H 0.3207 0.6427 0.5911 0.066 Uiso 0.739(6) 1 calc PR F 1
C351 C 0.2976(6) 0.5147(5) 0.5671(9) 0.054(4) Uani 0.739(6) 1 d PDU F 1
H51A H 0.2867 0.4893 0.5327 0.081 Uiso 0.739(6) 1 calc PR F 1
H51B H 0.2705 0.5150 0.5882 0.081 Uiso 0.739(6) 1 calc PR F 1
H51C H 0.3359 0.5080 0.6008 0.081 Uiso 0.739(6) 1 calc PR F 1
S5B S 0.3346(4) 0.5675(2) 0.5640(4) 0.057(2) Uani 0.261(6) 1 d PDU F 2
O5B O 0.3060(10) 0.5837(7) 0.4918(6) 0.072(4) Uani 0.261(6) 1 d PDU F 2
C352 C 0.317(3) 0.616(3) 0.609(2) 0.041(5) Uani 0.261(6) 1 d PDU F 2
H52A H 0.3424 0.6440 0.6135 0.061 Uiso 0.261(6) 1 calc PR F 2
H52B H 0.3224 0.6043 0.6530 0.061 Uiso 0.261(6) 1 calc PR F 2
H52C H 0.2775 0.6261 0.5840 0.061 Uiso 0.261(6) 1 calc PR F 2
C353 C 0.282(3) 0.5203(19) 0.566(3) 0.065(7) Uani 0.261(6) 1 d PDU F 2
H53A H 0.2757 0.4962 0.5309 0.097 Uiso 0.261(6) 1 calc PR F 2
H53B H 0.2460 0.5362 0.5596 0.097 Uiso 0.261(6) 1 calc PR F 2
H53C H 0.2975 0.5038 0.6097 0.097 Uiso 0.261(6) 1 calc PR F 2
O10 O 0.1704(3) 0.56612(16) 0.5684(2) 0.0819(19) Uani 1 1 d D . .
H1A H 0.158(5) 0.551(2) 0.5320(19) 0.123 Uiso 1 1 d D . .
H1B H 0.168(5) 0.5957(7) 0.557(4) 0.123 Uiso 1 1 d D . .
O20 O 0.4408(3) 0.5037(2) 0.5885(3) 0.0784(15) Uani 1 1 d D . .
H2A H 0.447(4) 0.495(3) 0.556(3) 0.118 Uiso 1 1 d D . 1
H2B H 0.420(3) 0.529(2) 0.575(3) 0.118 Uiso 1 1 d D . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 Rh1 N7 176.62(14) y
N1 Rh1 N10 89.71(14) y
N7 Rh1 N10 89.64(14) y
N1 Rh1 N4 90.45(14) y
N7 Rh1 N4 89.94(14) y
N10 Rh1 N4 175.37(13) y
N1 Rh1 Rh2 88.19(10) y
N7 Rh1 Rh2 88.47(10) y
N10 Rh1 Rh2 87.64(10) y
N4 Rh1 Rh2 87.74(10) y
N11 Rh2 N2 89.17(14) y
N11 Rh2 N5 176.50(13) y
N2 Rh2 N5 90.13(14) y
N11 Rh2 N8 90.16(14) y
N2 Rh2 N8 175.35(14) y
N5 Rh2 N8 90.26(14) y
N11 Rh2 Rh1 88.14(10) y
N2 Rh2 Rh1 87.73(10) y
N5 Rh2 Rh1 88.41(10) y
N8 Rh2 Rh1 87.65(10) y
N13 Rh3 N19 176.27(14) y
N13 Rh3 N16 89.09(14) y
N19 Rh3 N16 91.02(15) y
N13 Rh3 N22 90.05(15) y
N19 Rh3 N22 89.55(15) y
N16 Rh3 N22 175.60(14) y
N13 Rh3 Rh4 88.10(10) y
N19 Rh3 Rh4 88.18(10) y
N16 Rh3 Rh4 87.73(10) y
N22 Rh3 Rh4 87.92(10) y
N23 Rh4 N17 176.25(14) y
N23 Rh4 N20 89.57(15) y
N17 Rh4 N20 90.74(15) y
N23 Rh4 N14 89.42(14) y
N17 Rh4 N14 90.01(14) y
N20 Rh4 N14 175.87(14) y
N23 Rh4 Rh3 87.98(10) y
N17 Rh4 Rh3 88.30(10) y
N20 Rh4 Rh3 87.93(10) y
N14 Rh4 Rh3 88.04(10) y
C13 N1 C1 121.5(4) ?
C13 N1 Rh1 120.5(3) ?
C1 N1 Rh1 116.5(3) ?
C13 N2 C7 121.9(4) ?
C13 N2 Rh2 120.0(3) ?
C7 N2 Rh2 117.2(3) ?
C16 N3 C17 116.0(4) ?
C31 N4 C19 120.7(3) ?
C31 N4 Rh1 119.8(3) ?
C19 N4 Rh1 119.0(3) ?
C31 N5 C25 120.7(4) ?
C31 N5 Rh2 119.2(3) ?
C25 N5 Rh2 117.7(3) ?
C34 N6 C35 116.0(5) ?
C49 N7 C37 122.9(3) ?
C49 N7 Rh1 119.6(3) ?
C37 N7 Rh1 116.7(3) ?
C49 N8 C43 122.3(3) ?
C49 N8 Rh2 119.8(3) ?
C43 N8 Rh2 117.6(3) ?
C53 N9 C52 115.9(4) ?
C67 N10 C55 120.0(4) ?
C67 N10 Rh1 119.8(3) ?
C55 N10 Rh1 119.0(3) ?
C67 N11 C61 122.4(4) ?
C67 N11 Rh2 120.0(3) ?
C61 N11 Rh2 116.9(3) ?
C70 N12 C71 116.4(4) ?
C85 N13 C73 121.5(4) ?
C85 N13 Rh3 120.4(3) ?
C73 N13 Rh3 116.2(3) ?
C85 N14 C79 121.2(3) ?
C85 N14 Rh4 119.7(3) ?
C79 N14 Rh4 118.1(3) ?
C88 N15 C89 116.6(4) ?
C103 N16 C91 122.6(4) ?
C103 N16 Rh3 120.2(3) ?
C91 N16 Rh3 116.1(3) ?
C103 N17 C97 122.2(4) ?
C103 N17 Rh4 119.8(3) ?
C97 N17 Rh4 117.5(3) ?
C106 N18 C107 116.1(5) ?
C121 N19 C109 121.0(4) ?
C121 N19 Rh3 119.7(3) ?
C109 N19 Rh3 117.6(3) ?
C121 N20 C115 120.8(4) ?
C121 N20 Rh4 120.0(3) ?
C115 N20 Rh4 118.0(3) ?
C125 N21 C124 117.3(4) ?
C139 N22 C127 122.5(4) ?
C139 N22 Rh3 119.7(3) ?
C127 N22 Rh3 117.3(3) ?
C139 N23 C133 123.7(4) ?
C139 N23 Rh4 121.2(3) ?
C133 N23 Rh4 113.3(3) ?
C143 N24 C142 116.3(5) ?
C2 C1 C6 118.8(4) ?
C2 C1 N1 119.3(4) ?
C6 C1 N1 121.8(4) ?
C3 C2 C1 120.3(4) ?
C3 C2 H2 119.8 ?
C1 C2 H2 119.8 ?
C4 C3 C2 120.6(4) ?
C4 C3 H3 119.7 ?
C2 C3 H3 119.7 ?
C3 C4 C5 119.2(4) ?
C3 C4 H4 120.4 ?
C5 C4 H4 120.4 ?
C6 C5 C4 121.0(5) ?
C6 C5 H5 119.5 ?
C4 C5 H5 119.5 ?
C5 C6 C1 120.0(4) ?
C5 C6 H6 120.0 ?
C1 C6 H6 120.0 ?
C12 C7 C8 119.4(4) ?
C12 C7 N2 120.7(4) ?
C8 C7 N2 119.7(4) ?
C9 C8 C7 120.0(5) ?
C9 C8 H8 120.0 ?
C7 C8 H8 120.0 ?
C10 C9 C8 121.0(5) ?
C10 C9 H9 119.5 ?
C8 C9 H9 119.5 ?
C11 C10 C9 118.7(4) ?
C11 C10 H10 120.6 ?
C9 C10 H10 120.6 ?
C10 C11 C12 121.3(5) ?
C10 C11 H11 119.4 ?
C12 C11 H11 119.4 ?
C7 C12 C11 119.6(4) ?
C7 C12 H12 120.2 ?
C11 C12 H12 120.2 ?
N2 C13 N1 120.5(4) ?
N2 C13 C14 121.9(4) ?
N1 C13 C14 117.7(4) ?
C15 C14 C18 117.7(4) ?
C15 C14 C13 121.5(4) ?
C18 C14 C13 120.3(4) ?
C14 C15 C16 118.6(5) ?
C14 C15 H15 120.7 ?
C16 C15 H15 120.7 ?
N3 C16 C15 124.4(5) ?
N3 C16 H16 117.8 ?
C15 C16 H16 117.8 ?
N3 C17 C18 124.6(5) ?
N3 C17 H17 117.7 ?
C18 C17 H17 117.7 ?
C17 C18 C14 118.4(5) ?
C17 C18 H18 120.8 ?
C14 C18 H18 120.8 ?
C24 C19 C20 119.4(4) ?
C24 C19 N4 120.1(4) ?
C20 C19 N4 120.5(4) ?
C21 C20 C19 119.7(4) ?
C21 C20 H20 120.2 ?
C19 C20 H20 120.2 ?
C22 C21 C20 120.9(5) ?
C22 C21 H21 119.6 ?
C20 C21 H21 119.6 ?
C21 C22 C23 119.8(4) ?
C21 C22 H22 120.1 ?
C23 C22 H22 120.1 ?
C24 C23 C22 119.8(5) ?
C24 C23 H23 120.1 ?
C22 C23 H23 120.1 ?
C23 C24 C19 120.5(4) ?
C23 C24 H24 119.8 ?
C19 C24 H24 119.8 ?
C26 C25 C30 118.7(4) ?
C26 C25 N5 121.3(4) ?
C30 C25 N5 119.9(4) ?
C27 C26 C25 121.4(5) ?
C27 C26 H26 119.3 ?
C25 C26 H26 119.3 ?
C26 C27 C28 119.5(5) ?
C26 C27 H27 120.2 ?
C28 C27 H27 120.2 ?
C29 C28 C27 119.3(5) ?
C29 C28 H28 120.4 ?
C27 C28 H28 120.4 ?
C28 C29 C30 121.7(5) ?
C28 C29 H29 119.2 ?
C30 C29 H29 119.2 ?
C29 C30 C25 119.4(5) ?
C29 C30 H30 120.3 ?
C25 C30 H30 120.3 ?
N4 C31 N5 121.8(4) ?
N4 C31 C32 120.0(4) ?
N5 C31 C32 118.2(4) ?
C36 C32 C33 117.4(4) ?
C36 C32 C31 121.3(4) ?
C33 C32 C31 121.2(4) ?
C34 C33 C32 119.0(5) ?
C34 C33 H33 120.5 ?
C32 C33 H33 120.5 ?
N6 C34 C33 124.7(6) ?
N6 C34 H34 117.6 ?
C33 C34 H34 117.6 ?
N6 C35 C36 123.6(5) ?
N6 C35 H35 118.2 ?
C36 C35 H35 118.2 ?
C32 C36 C35 119.2(5) ?
C32 C36 H36 120.4 ?
C35 C36 H36 120.4 ?
C38 C37 C42 118.5(4) ?
C38 C37 N7 122.1(4) ?
C42 C37 N7 119.2(4) ?
C37 C38 C39 121.2(4) ?
C37 C38 H38 119.4 ?
C39 C38 H38 119.4 ?
C40 C39 C38 120.2(5) ?
C40 C39 H39 119.9 ?
C38 C39 H39 119.9 ?
C39 C40 C41 119.2(4) ?
C39 C40 H40 120.4 ?
C41 C40 H40 120.4 ?
C42 C41 C40 121.0(4) ?
C42 C41 H41 119.5 ?
C40 C41 H41 119.5 ?
C41 C42 C37 119.8(4) ?
C41 C42 H42 120.1 ?
C37 C42 H42 120.1 ?
C44 C43 C48 118.4(4) ?
C44 C43 N8 122.7(4) ?
C48 C43 N8 118.9(4) ?
C43 C44 C45 120.2(4) ?
C43 C44 H44 119.9 ?
C45 C44 H44 119.9 ?
C46 C45 C44 120.8(4) ?
C46 C45 H45 119.6 ?
C44 C45 H45 119.6 ?
C45 C46 C47 119.6(4) ?
C45 C46 H46 120.2 ?
C47 C46 H46 120.2 ?
C48 C47 C46 119.9(4) ?
C48 C47 H47 120.1 ?
C46 C47 H47 120.1 ?
C47 C48 C43 121.1(4) ?
C47 C48 H48 119.4 ?
C43 C48 H48 119.4 ?
N8 C49 N7 121.4(4) ?
N8 C49 C50 119.9(4) ?
N7 C49 C50 118.6(4) ?
C54 C50 C51 118.0(4) ?
C54 C50 C49 119.7(4) ?
C51 C50 C49 122.3(4) ?
C52 C51 C50 118.2(4) ?
C52 C51 H51 120.9 ?
C50 C51 H51 120.9 ?
N9 C52 C51 124.6(4) ?
N9 C52 H52 117.7 ?
C51 C52 H52 117.7 ?
N9 C53 C54 124.6(4) ?
N9 C53 H53 117.7 ?
C54 C53 H53 117.7 ?
C53 C54 C50 118.6(4) ?
C53 C54 H54 120.7 ?
C50 C54 H54 120.7 ?
C60 C55 C56 119.0(4) ?
C60 C55 N10 121.4(4) ?
C56 C55 N10 119.6(4) ?
C57 C56 C55 120.5(4) ?
C57 C56 H56 119.7 ?
C55 C56 H56 119.7 ?
C56 C57 C58 120.3(4) ?
C56 C57 H57 119.9 ?
C58 C57 H57 119.9 ?
C57 C58 C59 119.1(5) ?
C57 C58 H58 120.4 ?
C59 C58 H58 120.4 ?
C60 C59 C58 121.2(4) ?
C60 C59 H59 119.4 ?
C58 C59 H59 119.4 ?
C59 C60 C55 119.8(4) ?
C59 C60 H60 120.1 ?
C55 C60 H60 120.1 ?
C66 C61 C62 119.0(4) ?
C66 C61 N11 122.4(4) ?
C62 C61 N11 118.5(4) ?
C63 C62 C61 119.8(4) ?
C63 C62 H62 120.1 ?
C61 C62 H62 120.1 ?
C64 C63 C62 121.2(4) ?
C64 C63 H63 119.4 ?
C62 C63 H63 119.4 ?
C63 C64 C65 119.0(4) ?
C63 C64 H64 120.5 ?
C65 C64 H64 120.5 ?
C66 C65 C64 120.9(5) ?
C66 C65 H65 119.5 ?
C64 C65 H65 119.5 ?
C65 C66 C61 120.1(4) ?
C65 C66 H66 120.0 ?
C61 C66 H66 120.0 ?
N11 C67 N10 121.1(4) ?
N11 C67 C68 119.9(4) ?
N10 C67 C68 119.0(4) ?
C69 C68 C72 118.0(4) ?
C69 C68 C67 120.3(4) ?
C72 C68 C67 121.7(4) ?
C70 C69 C68 118.8(4) ?
C70 C69 H69 120.6 ?
C68 C69 H69 120.6 ?
N12 C70 C69 124.1(5) ?
N12 C70 H70 117.9 ?
C69 C70 H70 117.9 ?
N12 C71 C72 124.0(5) ?
N12 C71 H71 118.0 ?
C72 C71 H71 118.0 ?
C71 C72 C68 118.6(4) ?
C71 C72 H72 120.7 ?
C68 C72 H72 120.7 ?
C74 C73 C78 119.6(4) ?
C74 C73 N13 120.8(4) ?
C78 C73 N13 119.4(4) ?
C73 C74 C75 119.9(5) ?
C73 C74 H74 120.0 ?
C75 C74 H74 120.0 ?
C76 C75 C74 120.7(5) ?
C76 C75 H75 119.6 ?
C74 C75 H75 119.6 ?
C77 C76 C75 119.0(5) ?
C77 C76 H76 120.5 ?
C75 C76 H76 120.5 ?
C76 C77 C78 121.2(5) ?
C76 C77 H77 119.4 ?
C78 C77 H77 119.4 ?
C77 C78 C73 119.6(5) ?
C77 C78 H78 120.2 ?
C73 C78 H78 120.2 ?
C84 C79 C80 118.8(4) ?
C84 C79 N14 121.0(4) ?
C80 C79 N14 120.1(4) ?
C81 C80 C79 120.4(4) ?
C81 C80 H80 119.8 ?
C79 C80 H80 119.8 ?
C80 C81 C82 120.3(5) ?
C80 C81 H81 119.9 ?
C82 C81 H81 119.9 ?
C83 C82 C81 120.1(4) ?
C83 C82 H82 120.0 ?
C81 C82 H82 120.0 ?
C82 C83 C84 120.3(5) ?
C82 C83 H83 119.9 ?
C84 C83 H83 119.9 ?
C79 C84 C83 120.1(5) ?
C79 C84 H84 119.9 ?
C83 C84 H84 119.9 ?
N13 C85 N14 121.0(4) ?
N13 C85 C86 119.2(4) ?
N14 C85 C86 119.8(4) ?
C90 C86 C87 117.0(4) ?
C90 C86 C85 121.1(4) ?
C87 C86 C85 121.8(4) ?
C88 C87 C86 119.5(4) ?
C88 C87 H87 120.2 ?
C86 C87 H87 120.2 ?
N15 C88 C87 123.7(4) ?
N15 C88 H88 118.1 ?
C87 C88 H88 118.1 ?
N15 C89 C90 123.1(5) ?
N15 C89 H89 118.5 ?
C90 C89 H89 118.5 ?
C89 C90 C86 120.0(4) ?
C89 C90 H90 120.0 ?
C86 C90 H90 120.0 ?
C92 C91 C96 118.5(4) ?
C92 C91 N16 123.2(4) ?
C96 C91 N16 118.2(4) ?
C93 C92 C91 121.3(4) ?
C93 C92 H92 119.4 ?
C91 C92 H92 119.4 ?
C92 C93 C94 120.0(4) ?
C92 C93 H93 120.0 ?
C94 C93 H93 120.0 ?
C95 C94 C93 119.1(4) ?
C95 C94 H94 120.4 ?
C93 C94 H94 120.4 ?
C94 C95 C96 121.3(5) ?
C94 C95 H95 119.4 ?
C96 C95 H95 119.4 ?
C95 C96 C91 119.9(4) ?
C95 C96 H96 120.0 ?
C91 C96 H96 120.0 ?
C98 C97 C102 118.9(4) ?
C98 C97 N17 121.9(4) ?
C102 C97 N17 119.0(4) ?
C97 C98 C99 120.5(5) ?
C97 C98 H98 119.8 ?
C99 C98 H98 119.8 ?
C100 C99 C98 120.1(5) ?
C100 C99 H99 120.0 ?
C98 C99 H99 120.0 ?
C101 C100 C99 119.7(5) ?
C101 C100 H100 120.2 ?
C99 C100 H100 120.2 ?
C100 C101 C102 121.3(5) ?
C100 C101 H101 119.4 ?
C102 C101 H101 119.4 ?
C101 C102 C97 119.6(5) ?
C101 C102 H102 120.2 ?
C97 C102 H102 120.2 ?
N17 C103 N16 120.9(4) ?
N17 C103 C104 119.6(4) ?
N16 C103 C104 119.4(4) ?
C105 C104 C108 117.8(4) ?
C105 C104 C103 120.7(4) ?
C108 C104 C103 121.5(4) ?
C104 C105 C106 119.0(5) ?
C104 C105 H105 120.5 ?
C106 C105 H105 120.5 ?
N18 C106 C105 123.9(5) ?
N18 C106 H106 118.0 ?
C105 C106 H106 118.0 ?
N18 C107 C108 124.8(5) ?
N18 C107 H107 117.6 ?
C108 C107 H107 117.6 ?
C107 C108 C104 118.4(5) ?
C107 C108 H108 120.8 ?
C104 C108 H108 120.8 ?
C110 C109 C114 119.7(5) ?
C110 C109 N19 120.3(4) ?
C114 C109 N19 119.8(5) ?
C109 C110 C111 121.0(6) ?
C109 C110 H110 119.5 ?
C111 C110 H110 119.5 ?
C112 C111 C110 119.1(6) ?
C112 C111 H111 120.4 ?
C110 C111 H111 120.4 ?
C111 C112 C113 120.5(6) ?
C111 C112 H112 119.7 ?
C113 C112 H112 119.7 ?
C112 C113 C114 121.1(6) ?
C112 C113 H113 119.5 ?
C114 C113 H113 119.5 ?
C109 C114 C113 118.5(6) ?
C109 C114 H114 120.7 ?
C113 C114 H114 120.7 ?
C116 C115 C120 119.9(5) ?
C116 C115 N20 120.0(4) ?
C120 C115 N20 120.2(4) ?
C117 C116 C115 119.3(5) ?
C117 C116 H116 120.3 ?
C115 C116 H116 120.3 ?
C118 C117 C116 120.7(6) ?
C118 C117 H117 119.7 ?
C116 C117 H117 119.7 ?
C119 C118 C117 119.9(5) ?
C119 C118 H118 120.1 ?
C117 C118 H118 120.1 ?
C120 C119 C118 120.3(6) ?
C120 C119 H119 119.8 ?
C118 C119 H119 119.8 ?
C119 C120 C115 119.9(5) ?
C119 C120 H120 120.0 ?
C115 C120 H120 120.0 ?
N20 C121 N19 121.3(4) ?
N20 C121 C122 119.1(4) ?
N19 C121 C122 119.6(4) ?
C126 C122 C123 117.3(4) ?
C126 C122 C121 120.1(4) ?
C123 C122 C121 122.5(4) ?
C124 C123 C122 118.7(5) ?
C124 C123 H123 120.6 ?
C122 C123 H123 120.6 ?
N21 C124 C123 123.9(5) ?
N21 C124 H124 118.1 ?
C123 C124 H124 118.1 ?
N21 C125 C126 122.8(5) ?
N21 C125 H125 118.6 ?
C126 C125 H125 118.6 ?
C122 C126 C125 119.9(5) ?
C122 C126 H126 120.0 ?
C125 C126 H126 120.0 ?
C128 C127 C132 118.2(5) ?
C128 C127 N22 122.1(4) ?
C132 C127 N22 119.7(4) ?
C129 C128 C127 121.1(5) ?
C129 C128 H128 119.5 ?
C127 C128 H128 119.5 ?
C130 C129 C128 120.5(5) ?
C130 C129 H129 119.7 ?
C128 C129 H129 119.7 ?
C129 C130 C131 119.1(5) ?
C129 C130 H130 120.5 ?
C131 C130 H130 120.5 ?
C132 C131 C130 120.2(6) ?
C132 C131 H131 119.9 ?
C130 C131 H131 119.9 ?
C131 C132 C127 120.9(5) ?
C131 C132 H132 119.5 ?
C127 C132 H132 119.5 ?
C138 C133 C134 118.2(4) ?
C138 C133 N23 119.8(4) ?
C134 C133 N23 121.8(4) ?
C135 C134 C133 120.9(4) ?
C135 C134 H134 119.6 ?
C133 C134 H134 119.6 ?
C134 C135 C136 120.5(4) ?
C134 C135 H135 119.8 ?
C136 C135 H135 119.8 ?
C135 C136 C137 119.4(4) ?
C135 C136 H136 120.3 ?
C137 C136 H136 120.3 ?
C138 C137 C136 120.6(4) ?
C138 C137 H137 119.7 ?
C136 C137 H137 119.7 ?
C137 C138 C133 120.4(4) ?
C137 C138 H138 119.8 ?
C133 C138 H138 119.8 ?
N22 C139 N23 120.2(4) ?
N22 C139 C140 121.0(4) ?
N23 C139 C140 118.8(4) ?
C141 C140 C144 117.1(4) ?
C141 C140 C139 121.4(4) ?
C144 C140 C139 121.4(4) ?
C140 C141 C142 119.0(5) ?
C140 C141 H141 120.5 ?
C142 C141 H141 120.5 ?
N24 C142 C141 124.4(5) ?
N24 C142 H142 117.8 ?
C141 C142 H142 117.8 ?
N24 C143 C144 124.1(5) ?
N24 C143 H143 117.9 ?
C144 C143 H143 117.9 ?
C143 C144 C140 119.0(5) ?
C143 C144 H144 120.5 ?
C140 C144 H144 120.5 ?
O1 S1 C311 106.7(3) ?
O1 S1 C310 105.9(3) ?
C311 S1 C310 97.7(3) ?
S1 C310 H10A 109.5 ?
S1 C310 H10B 109.5 ?
H10A C310 H10B 109.5 ?
S1 C310 H10C 109.5 ?
H10A C310 H10C 109.5 ?
H10B C310 H10C 109.5 ?
S1 C311 H11A 109.5 ?
S1 C311 H11B 109.5 ?
H11A C311 H11B 109.5 ?
S1 C311 H11C 109.5 ?
H11A C311 H11C 109.5 ?
H11B C311 H11C 109.5 ?
O2A S2A C321 114.0(7) ?
O2A S2A C320 103.0(7) ?
C321 S2A C320 101.3(6) ?
S2A C320 H20A 109.5 ?
S2A C320 H20B 109.5 ?
H20A C320 H20B 109.5 ?
S2A C320 H20C 109.5 ?
H20A C320 H20C 109.5 ?
H20B C320 H20C 109.5 ?
S2A C321 H21A 109.5 ?
S2A C321 H21B 109.5 ?
H21A C321 H21B 109.5 ?
S2A C321 H21C 109.5 ?
H21A C321 H21C 109.5 ?
H21B C321 H21C 109.5 ?
O2B S2B C323 109.8(6) ?
O2B S2B C322 109.4 ?
C323 S2B C322 98.0(5) ?
S2B C322 H22A 109.5 ?
S2B C322 H22B 109.5 ?
H22A C322 H22B 109.5 ?
S2B C322 H22C 109.5 ?
H22A C322 H22C 109.5 ?
H22B C322 H22C 109.5 ?
S2B C323 H23A 109.5 ?
S2B C323 H23B 109.5 ?
H23A C323 H23B 109.5 ?
S2B C323 H23C 109.5 ?
H23A C323 H23C 109.5 ?
H23B C323 H23C 109.5 ?
O2C S2C C324 111.9(10) ?
O2C S2C C325 109.1(10) ?
C324 S2C C325 99.4(6) ?
O3A S3A C330 105.7(3) ?
O3A S3A C331 105.3(3) ?
C330 S3A C331 97.0(3) ?
O3B S3B C332 106.9(9) ?
O3B S3B C333 107.0(9) ?
C332 S3B C333 146.0(13) ?
O20 O3B S3B 131(3) ?
S3B O3B H2A 100(3) ?
S3B C332 H32A 109.5 ?
S3B C332 H32B 109.5 ?
H32A C332 H32B 109.5 ?
S3B C332 H32C 109.5 ?
H32A C332 H32C 109.5 ?
H32B C332 H32C 109.5 ?
S3B C333 H33A 109.5 ?
S3B C333 H33B 109.5 ?
H33A C333 H33B 109.5 ?
S3B C333 H33C 109.5 ?
H33A C333 H33C 109.5 ?
H33B C333 H33C 109.5 ?
O4A S4A C340 107.2(5) ?
O4A S4A C341 105.4(5) ?
C340 S4A C341 97.7(5) ?
O4B S4B C342 106.9(8) ?
O4B S4B C343 106.2(8) ?
C342 S4B C343 98.8(17) ?
S4B C342 H42A 109.5 ?
S4B C342 H42B 109.5 ?
H42A C342 H42B 109.5 ?
S4B C342 H42C 109.5 ?
H42A C342 H42C 109.5 ?
H42B C342 H42C 109.5 ?
S4B C343 H43A 109.5 ?
S4B C343 H43B 109.5 ?
H43A C343 H43B 109.5 ?
S4B C343 H43C 109.5 ?
H43A C343 H43C 109.5 ?
H43B C343 H43C 109.5 ?
O5A S5A C350 106.9(8) ?
O5A S5A C351 105.4(5) ?
C350 S5A C351 97.7(6) ?
O5B S5B C352 103(2) ?
O5B S5B C353 100.4(19) ?
C352 S5B C353 99(2) ?
S5B C352 H52A 109.5 ?
S5B C352 H52B 109.5 ?
H52A C352 H52B 109.5 ?
S5B C352 H52C 109.5 ?
H52A C352 H52C 109.5 ?
H52B C352 H52C 109.5 ?
S5B C353 H53A 109.5 ?
S5B C353 H53B 109.5 ?
H53A C353 H53B 109.5 ?
S5B C353 H53C 109.5 ?
H53A C353 H53C 109.5 ?
H53B C353 H53C 109.5 ?
H1A O10 H1B 104(7) ?
O3B O20 H2A 47(7) ?
O3B O20 H2B 102(6) ?
H2A O20 H2B 104(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 N1 2.035(3) y
Rh1 N7 2.047(3) y
Rh1 N10 2.059(3) y
Rh1 N4 2.063(3) y
Rh1 Rh2 2.4060(4) y
Rh2 N11 2.049(4) y
Rh2 N2 2.057(3) y
Rh2 N5 2.063(4) y
Rh2 N8 2.066(4) y
Rh3 N13 2.052(3) y
Rh3 N19 2.053(4) y
Rh3 N16 2.054(4) y
Rh3 N22 2.065(4) y
Rh3 Rh4 2.4051(4) y
Rh4 N23 2.038(4) y
Rh4 N17 2.049(4) y
Rh4 N20 2.059(4) y
Rh4 N14 2.062(3) y
N1 C13 1.332(5) ?
N1 C1 1.412(5) ?
N2 C13 1.325(6) ?
N2 C7 1.414(6) ?
N3 C16 1.321(7) ?
N3 C17 1.327(8) ?
N4 C31 1.320(6) ?
N4 C19 1.426(5) ?
N5 C31 1.325(6) ?
N5 C25 1.414(6) ?
N6 C34 1.330(8) ?
N6 C35 1.335(8) ?
N7 C49 1.328(5) ?
N7 C37 1.414(5) ?
N8 C49 1.324(6) ?
N8 C43 1.421(5) ?
N9 C53 1.330(7) ?
N9 C52 1.336(7) ?
N10 C67 1.327(5) ?
N10 C55 1.421(6) ?
N11 C67 1.320(5) ?
N11 C61 1.417(5) ?
N12 C70 1.329(7) ?
N12 C71 1.335(6) ?
N13 C85 1.324(6) ?
N13 C73 1.422(5) ?
N14 C85 1.325(6) ?
N14 C79 1.419(6) ?
N15 C88 1.333(6) ?
N15 C89 1.343(7) ?
N16 C103 1.332(6) ?
N16 C91 1.417(6) ?
N17 C103 1.321(6) ?
N17 C97 1.410(6) ?
N18 C106 1.327(8) ?
N18 C107 1.333(8) ?
N19 C121 1.326(6) ?
N19 C109 1.432(6) ?
N20 C121 1.323(6) ?
N20 C115 1.429(6) ?
N21 C125 1.324(7) ?
N21 C124 1.337(7) ?
N22 C139 1.325(6) ?
N22 C127 1.414(6) ?
N23 C139 1.331(6) ?
N23 C133 1.409(6) ?
N24 C143 1.323(7) ?
N24 C142 1.329(8) ?
C1 C2 1.396(6) ?
C1 C6 1.400(6) ?
C2 C3 1.386(6) ?
C2 H2 0.9500 ?
C3 C4 1.374(7) ?
C3 H3 0.9500 ?
C4 C5 1.393(7) ?
C4 H4 0.9500 ?
C5 C6 1.372(7) ?
C5 H5 0.9500 ?
C6 H6 0.9500 ?
C7 C12 1.386(6) ?
C7 C8 1.390(7) ?
C8 C9 1.383(7) ?
C8 H8 0.9500 ?
C9 C10 1.382(7) ?
C9 H9 0.9500 ?
C10 C11 1.375(7) ?
C10 H10 0.9500 ?
C11 C12 1.391(7) ?
C11 H11 0.9500 ?
C12 H12 0.9500 ?
C13 C14 1.501(6) ?
C14 C15 1.381(7) ?
C14 C18 1.389(7) ?
C15 C16 1.385(7) ?
C15 H15 0.9500 ?
C16 H16 0.9500 ?
C17 C18 1.379(7) ?
C17 H17 0.9500 ?
C18 H18 0.9500 ?
C19 C24 1.391(6) ?
C19 C20 1.396(6) ?
C20 C21 1.381(7) ?
C20 H20 0.9500 ?
C21 C22 1.376(8) ?
C21 H21 0.9500 ?
C22 C23 1.393(7) ?
C22 H22 0.9500 ?
C23 C24 1.379(6) ?
C23 H23 0.9500 ?
C24 H24 0.9500 ?
C25 C26 1.394(7) ?
C25 C30 1.395(6) ?
C26 C27 1.381(7) ?
C26 H26 0.9500 ?
C27 C28 1.398(8) ?
C27 H27 0.9500 ?
C28 C29 1.371(8) ?
C28 H28 0.9500 ?
C29 C30 1.392(7) ?
C29 H29 0.9500 ?
C30 H30 0.9500 ?
C31 C32 1.501(6) ?
C32 C36 1.375(7) ?
C32 C33 1.396(7) ?
C33 C34 1.365(8) ?
C33 H33 0.9500 ?
C34 H34 0.9500 ?
C35 C36 1.391(7) ?
C35 H35 0.9500 ?
C36 H36 0.9500 ?
C37 C38 1.387(6) ?
C37 C42 1.406(6) ?
C38 C39 1.387(7) ?
C38 H38 0.9500 ?
C39 C40 1.381(7) ?
C39 H39 0.9500 ?
C40 C41 1.392(7) ?
C40 H40 0.9500 ?
C41 C42 1.384(7) ?
C41 H41 0.9500 ?
C42 H42 0.9500 ?
C43 C44 1.389(6) ?
C43 C48 1.404(6) ?
C44 C45 1.393(6) ?
C44 H44 0.9500 ?
C45 C46 1.369(7) ?
C45 H45 0.9500 ?
C46 C47 1.400(7) ?
C46 H46 0.9500 ?
C47 C48 1.370(6) ?
C47 H47 0.9500 ?
C48 H48 0.9500 ?
C49 C50 1.509(6) ?
C50 C54 1.388(6) ?
C50 C51 1.394(6) ?
C51 C52 1.388(6) ?
C51 H51 0.9500 ?
C52 H52 0.9500 ?
C53 C54 1.385(6) ?
C53 H53 0.9500 ?
C54 H54 0.9500 ?
C55 C60 1.387(6) ?
C55 C56 1.408(6) ?
C56 C57 1.379(7) ?
C56 H56 0.9500 ?
C57 C58 1.387(7) ?
C57 H57 0.9500 ?
C58 C59 1.389(7) ?
C58 H58 0.9500 ?
C59 C60 1.386(7) ?
C59 H59 0.9500 ?
C60 H60 0.9500 ?
C61 C66 1.393(6) ?
C61 C62 1.397(6) ?
C62 C63 1.389(6) ?
C62 H62 0.9500 ?
C63 C64 1.374(7) ?
C63 H63 0.9500 ?
C64 C65 1.387(7) ?
C64 H64 0.9500 ?
C65 C66 1.383(7) ?
C65 H65 0.9500 ?
C66 H66 0.9500 ?
C67 C68 1.511(6) ?
C68 C69 1.384(6) ?
C68 C72 1.384(7) ?
C69 C70 1.381(7) ?
C69 H69 0.9500 ?
C70 H70 0.9500 ?
C71 C72 1.384(7) ?
C71 H71 0.9500 ?
C72 H72 0.9500 ?
C73 C74 1.385(7) ?
C73 C78 1.403(7) ?
C74 C75 1.391(7) ?
C74 H74 0.9500 ?
C75 C76 1.390(8) ?
C75 H75 0.9500 ?
C76 C77 1.382(8) ?
C76 H76 0.9500 ?
C77 C78 1.384(7) ?
C77 H77 0.9500 ?
C78 H78 0.9500 ?
C79 C84 1.392(6) ?
C79 C80 1.396(6) ?
C80 C81 1.378(7) ?
C80 H80 0.9500 ?
C81 C82 1.380(7) ?
C81 H81 0.9500 ?
C82 C83 1.370(8) ?
C82 H82 0.9500 ?
C83 C84 1.392(7) ?
C83 H83 0.9500 ?
C84 H84 0.9500 ?
C85 C86 1.494(6) ?
C86 C90 1.381(6) ?
C86 C87 1.384(6) ?
C87 C88 1.378(7) ?
C87 H87 0.9500 ?
C88 H88 0.9500 ?
C89 C90 1.375(7) ?
C89 H89 0.9500 ?
C90 H90 0.9500 ?
C91 C92 1.386(7) ?
C91 C96 1.403(7) ?
C92 C93 1.378(7) ?
C92 H92 0.9500 ?
C93 C94 1.401(8) ?
C93 H93 0.9500 ?
C94 C95 1.370(8) ?
C94 H94 0.9500 ?
C95 C96 1.386(7) ?
C95 H95 0.9500 ?
C96 H96 0.9500 ?
C97 C98 1.387(7) ?
C97 C102 1.402(7) ?
C98 C99 1.393(7) ?
C98 H98 0.9500 ?
C99 C100 1.387(9) ?
C99 H99 0.9500 ?
C100 C101 1.362(8) ?
C100 H100 0.9500 ?
C101 C102 1.393(7) ?
C101 H101 0.9500 ?
C102 H102 0.9500 ?
C103 C104 1.500(6) ?
C104 C105 1.381(7) ?
C104 C108 1.392(7) ?
C105 C106 1.400(7) ?
C105 H105 0.9500 ?
C106 H106 0.9500 ?
C107 C108 1.386(8) ?
C107 H107 0.9500 ?
C108 H108 0.9500 ?
C109 C110 1.381(8) ?
C109 C114 1.396(7) ?
C110 C111 1.396(8) ?
C110 H110 0.9500 ?
C111 C112 1.370(10) ?
C111 H111 0.9500 ?
C112 C113 1.377(10) ?
C112 H112 0.9500 ?
C113 C114 1.397(8) ?
C113 H113 0.9500 ?
C114 H114 0.9500 ?
C115 C116 1.390(7) ?
C115 C120 1.397(7) ?
C116 C117 1.386(7) ?
C116 H116 0.9500 ?
C117 C118 1.383(10) ?
C117 H117 0.9500 ?
C118 C119 1.381(10) ?
C118 H118 0.9500 ?
C119 C120 1.379(7) ?
C119 H119 0.9500 ?
C120 H120 0.9500 ?
C121 C122 1.486(6) ?
C122 C126 1.381(7) ?
C122 C123 1.391(7) ?
C123 C124 1.379(7) ?
C123 H123 0.9500 ?
C124 H124 0.9500 ?
C125 C126 1.389(7) ?
C125 H125 0.9500 ?
C126 H126 0.9500 ?
C127 C128 1.394(7) ?
C127 C132 1.396(7) ?
C128 C129 1.383(8) ?
C128 H128 0.9500 ?
C129 C130 1.382(8) ?
C129 H129 0.9500 ?
C130 C131 1.400(9) ?
C130 H130 0.9500 ?
C131 C132 1.381(8) ?
C131 H131 0.9500 ?
C132 H132 0.9500 ?
C133 C138 1.396(6) ?
C133 C134 1.403(6) ?
C134 C135 1.378(7) ?
C134 H134 0.9500 ?
C135 C136 1.380(7) ?
C135 H135 0.9500 ?
C136 C137 1.387(7) ?
C136 H136 0.9500 ?
C137 C138 1.386(7) ?
C137 H137 0.9500 ?
C138 H138 0.9500 ?
C139 C140 1.505(6) ?
C140 C141 1.381(7) ?
C140 C144 1.397(7) ?
C141 C142 1.384(7) ?
C141 H141 0.9500 ?
C142 H142 0.9500 ?
C143 C144 1.385(7) ?
C143 H143 0.9500 ?
C144 H144 0.9500 ?
S1 O1 1.491(4) ?
S1 C311 1.771(6) ?
S1 C310 1.789(6) ?
C310 H10A 0.9800 ?
C310 H10B 0.9800 ?
C310 H10C 0.9800 ?
C311 H11A 0.9800 ?
C311 H11B 0.9800 ?
C311 H11C 0.9800 ?
S2A O2A 1.514(8) ?
S2A C321 1.604(6) ?
S2A C320 1.802(9) ?
C320 H20A 0.9800 ?
C320 H20B 0.9800 ?
C320 H20C 0.9800 ?
C321 H21A 0.9800 ?
C321 H21B 0.9800 ?
C321 H21C 0.9800 ?
S2B O2B 1.4683 ?
S2B C323 1.746(8) ?
S2B C322 1.8092 ?
C322 H22A 0.9800 ?
C322 H22B 0.9800 ?
C322 H22C 0.9800 ?
C323 H23A 0.9800 ?
C323 H23B 0.9800 ?
C323 H23C 0.9800 ?
S2C O2C 1.418(17) ?
S2C C324 1.740(9) ?
S2C C325 1.778(9) ?
C324 H24A 0.9800 ?
C324 H24B 0.9800 ?
C324 H24C 0.9800 ?
C325 H25A 0.9800 ?
C325 H25B 0.9800 ?
C325 H25C 0.9800 ?
S3A O3A 1.500(4) ?
S3A C330 1.778(6) ?
S3A C331 1.779(6) ?
C330 H30A 0.9800 ?
C330 H30B 0.9800 ?
C330 H30C 0.9800 ?
C331 H31A 0.9800 ?
C331 H31B 0.9800 ?
C331 H31C 0.9800 ?
S3B O3B 1.486(10) ?
S3B C332 1.769(10) ?
S3B C333 1.770(10) ?
O3B O20 1.34(3) ?
O3B H2A 0.99(11) ?
C332 H32A 0.9800 ?
C332 H32B 0.9800 ?
C332 H32C 0.9800 ?
C333 H33A 0.9800 ?
C333 H33B 0.9800 ?
C333 H33C 0.9800 ?
S4A O4A 1.499(7) ?
S4A C340 1.761(7) ?
S4A C341 1.778(8) ?
C340 H40A 0.9800 ?
C340 H40B 0.9800 ?
C340 H40C 0.9800 ?
C341 H41A 0.9800 ?
C341 H41B 0.9800 ?
C341 H41C 0.9800 ?
S4B O4B 1.495(9) ?
S4B C342 1.768(9) ?
S4B C343 1.771(9) ?
C342 H42A 0.9800 ?
C342 H42B 0.9800 ?
C342 H42C 0.9800 ?
C343 H43A 0.9800 ?
C343 H43B 0.9800 ?
C343 H43C 0.9800 ?
S5A O5A 1.499(6) ?
S5A C350 1.749(11) ?
S5A C351 1.790(10) ?
C350 H50A 0.9800 ?
C350 H50B 0.9800 ?
C350 H50C 0.9800 ?
C351 H51A 0.9800 ?
C351 H51B 0.9800 ?
C351 H51C 0.9800 ?
S5B O5B 1.516(9) ?
S5B C352 1.81(5) ?
S5B C353 1.88(4) ?
C352 H52A 0.9800 ?
C352 H52B 0.9800 ?
C352 H52C 0.9800 ?
C353 H53A 0.9800 ?
C353 H53B 0.9800 ?
C353 H53C 0.9800 ?
O10 H1A 0.84(3) ?
O10 H1B 0.84(4) ?
O20 H2A 0.84(3) ?
O20 H2B 0.84(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O10 H1A N21 0.84(3) 1.973(10) 2.812(6) 176(11) 2_545 y
O10 H1B N15 0.84(4) 1.99(2) 2.821(5) 170(10) . y
O20 H2A O3A 0.84(3) 2.16(8) 2.771(7) 129(9) . y
O20 H2B O5A 0.84(3) 2.19(3) 2.982(9) 156(8) . y
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_publ_flag
N1 Rh1 Rh2 N11 -76.39(14) n
N7 Rh1 Rh2 N11 103.10(14) n
N10 Rh1 Rh2 N11 13.40(14) y
N4 Rh1 Rh2 N11 -166.91(14) n
N1 Rh1 Rh2 N2 12.85(14) y
N7 Rh1 Rh2 N2 -167.66(14) n
N10 Rh1 Rh2 N2 102.63(14) n
N4 Rh1 Rh2 N2 -77.67(14) n
N1 Rh1 Rh2 N5 103.05(14) n
N7 Rh1 Rh2 N5 -77.47(14) n
N10 Rh1 Rh2 N5 -167.17(13) n
N4 Rh1 Rh2 N5 12.53(14) y
N1 Rh1 Rh2 N8 -166.63(14) n
N7 Rh1 Rh2 N8 12.86(14) y
N10 Rh1 Rh2 N8 -76.84(14) n
N4 Rh1 Rh2 N8 102.85(14) n
N13 Rh3 Rh4 N23 -77.65(14) n
N19 Rh3 Rh4 N23 102.09(15) n
N16 Rh3 Rh4 N23 -166.82(14) n
N22 Rh3 Rh4 N23 12.47(14) y
N13 Rh3 Rh4 N17 101.91(14) n
N19 Rh3 Rh4 N17 -78.36(15) n
N16 Rh3 Rh4 N17 12.74(14) y
N22 Rh3 Rh4 N17 -167.98(14) n
N13 Rh3 Rh4 N20 -167.29(15) n
N19 Rh3 Rh4 N20 12.44(15) y
N16 Rh3 Rh4 N20 103.54(15) n
N22 Rh3 Rh4 N20 -77.18(15) n
N13 Rh3 Rh4 N14 11.84(14) y
N19 Rh3 Rh4 N14 -168.42(15) n
N16 Rh3 Rh4 N14 -77.33(14) n
N22 Rh3 Rh4 N14 101.96(14) n
N10 Rh1 N1 C13 -102.6(3) ?
N4 Rh1 N1 C13 72.8(3) ?
Rh2 Rh1 N1 C13 -14.9(3) ?
N10 Rh1 N1 C1 63.8(3) ?
N4 Rh1 N1 C1 -120.8(3) ?
Rh2 Rh1 N1 C1 151.4(3) ?
N11 Rh2 N2 C13 72.6(3) ?
N5 Rh2 N2 C13 -103.9(3) ?
Rh1 Rh2 N2 C13 -15.5(3) ?
N11 Rh2 N2 C7 -118.0(3) ?
N5 Rh2 N2 C7 65.4(3) ?
Rh1 Rh2 N2 C7 153.8(3) ?
N1 Rh1 N4 C31 -104.0(3) ?
N7 Rh1 N4 C31 72.7(3) ?
Rh2 Rh1 N4 C31 -15.8(3) ?
N1 Rh1 N4 C19 68.3(3) ?
N7 Rh1 N4 C19 -115.0(3) ?
Rh2 Rh1 N4 C19 156.5(3) ?
N2 Rh2 N5 C31 74.0(3) ?
N8 Rh2 N5 C31 -101.4(3) ?
Rh1 Rh2 N5 C31 -13.8(3) ?
N2 Rh2 N5 C25 -123.4(3) ?
N8 Rh2 N5 C25 61.3(3) ?
Rh1 Rh2 N5 C25 148.9(3) ?
N10 Rh1 N7 C49 71.8(3) ?
N4 Rh1 N7 C49 -103.6(3) ?
Rh2 Rh1 N7 C49 -15.9(3) ?
N10 Rh1 N7 C37 -118.1(3) ?
N4 Rh1 N7 C37 66.5(3) ?
Rh2 Rh1 N7 C37 154.3(3) ?
N11 Rh2 N8 C49 -102.6(3) ?
N5 Rh2 N8 C49 74.0(3) ?
Rh1 Rh2 N8 C49 -14.4(3) ?
N11 Rh2 N8 C43 70.2(3) ?
N5 Rh2 N8 C43 -113.2(3) ?
Rh1 Rh2 N8 C43 158.4(3) ?
N1 Rh1 N10 C67 72.3(3) ?
N7 Rh1 N10 C67 -104.4(3) ?
Rh2 Rh1 N10 C67 -15.9(3) ?
N1 Rh1 N10 C55 -120.1(3) ?
N7 Rh1 N10 C55 63.2(3) ?
Rh2 Rh1 N10 C55 151.7(3) ?
N2 Rh2 N11 C67 -103.6(3) ?
N8 Rh2 N11 C67 71.8(3) ?
Rh1 Rh2 N11 C67 -15.8(3) ?
N2 Rh2 N11 C61 67.2(3) ?
N8 Rh2 N11 C61 -117.4(3) ?
Rh1 Rh2 N11 C61 154.9(3) ?
N16 Rh3 N13 C85 74.7(3) ?
N22 Rh3 N13 C85 -101.0(3) ?
Rh4 Rh3 N13 C85 -13.1(3) ?
N16 Rh3 N13 C73 -120.5(3) ?
N22 Rh3 N13 C73 63.9(3) ?
Rh4 Rh3 N13 C73 151.8(3) ?
N23 Rh4 N14 C85 73.0(3) ?
N17 Rh4 N14 C85 -103.3(3) ?
Rh3 Rh4 N14 C85 -15.0(3) ?
N23 Rh4 N14 C79 -118.2(3) ?
N17 Rh4 N14 C79 65.5(3) ?
Rh3 Rh4 N14 C79 153.8(3) ?
N13 Rh3 N16 C103 -101.7(3) ?
N19 Rh3 N16 C103 74.6(3) ?
Rh4 Rh3 N16 C103 -13.6(3) ?
N13 Rh3 N16 C91 66.7(3) ?
N19 Rh3 N16 C91 -117.0(3) ?
Rh4 Rh3 N16 C91 154.8(3) ?
N20 Rh4 N17 C103 -104.5(3) ?
N14 Rh4 N17 C103 71.5(3) ?
Rh3 Rh4 N17 C103 -16.6(3) ?
N20 Rh4 N17 C97 67.8(3) ?
N14 Rh4 N17 C97 -116.2(3) ?
Rh3 Rh4 N17 C97 155.7(3) ?
N16 Rh3 N19 C121 -103.6(4) ?
N22 Rh3 N19 C121 72.0(4) ?
Rh4 Rh3 N19 C121 -15.9(3) ?
N16 Rh3 N19 C109 61.9(3) ?
N22 Rh3 N19 C109 -122.5(4) ?
Rh4 Rh3 N19 C109 149.6(3) ?
N23 Rh4 N20 C121 -101.5(4) ?
N17 Rh4 N20 C121 74.7(4) ?
Rh3 Rh4 N20 C121 -13.5(3) ?
N23 Rh4 N20 C115 66.5(3) ?
N17 Rh4 N20 C115 -117.3(3) ?
Rh3 Rh4 N20 C115 154.5(3) ?
N13 Rh3 N22 C139 71.4(3) ?
N19 Rh3 N22 C139 -104.8(3) ?
Rh4 Rh3 N22 C139 -16.6(3) ?
N13 Rh3 N22 C127 -116.3(3) ?
N19 Rh3 N22 C127 67.5(3) ?
Rh4 Rh3 N22 C127 155.6(3) ?
N20 Rh4 N23 C139 74.9(3) ?
N14 Rh4 N23 C139 -101.1(3) ?
Rh3 Rh4 N23 C139 -13.0(3) ?
N20 Rh4 N23 C133 -119.8(3) ?
N14 Rh4 N23 C133 64.2(3) ?
Rh3 Rh4 N23 C133 152.3(3) ?
C13 N1 C1 C2 -134.2(4) ?
Rh1 N1 C1 C2 59.6(5) ?
C13 N1 C1 C6 49.9(6) ?
Rh1 N1 C1 C6 -116.3(4) ?
C6 C1 C2 C3 -1.3(6) ?
N1 C1 C2 C3 -177.4(4) ?
C1 C2 C3 C4 -1.1(7) ?
C2 C3 C4 C5 2.3(7) ?
C3 C4 C5 C6 -1.0(8) ?
C4 C5 C6 C1 -1.5(7) ?
C2 C1 C6 C5 2.6(6) ?
N1 C1 C6 C5 178.6(4) ?
C13 N2 C7 C12 60.2(6) ?
Rh2 N2 C7 C12 -108.9(4) ?
C13 N2 C7 C8 -124.7(5) ?
Rh2 N2 C7 C8 66.1(5) ?
C12 C7 C8 C9 -0.8(8) ?
N2 C7 C8 C9 -175.9(5) ?
C7 C8 C9 C10 1.4(8) ?
C8 C9 C10 C11 -1.0(8) ?
C9 C10 C11 C12 0.0(8) ?
C8 C7 C12 C11 -0.2(7) ?
N2 C7 C12 C11 174.9(4) ?
C10 C11 C12 C7 0.6(8) ?
C7 N2 C13 N1 -160.3(4) ?
Rh2 N2 C13 N1 8.5(6) ?
C7 N2 C13 C14 20.7(7) ?
Rh2 N2 C13 C14 -170.5(3) ?
C1 N1 C13 N2 -158.6(4) ?
Rh1 N1 C13 N2 7.0(6) ?
C1 N1 C13 C14 20.4(6) ?
Rh1 N1 C13 C14 -173.9(3) ?
N2 C13 C14 C15 62.1(6) ?
N1 C13 C14 C15 -117.0(5) ?
N2 C13 C14 C18 -125.7(5) ?
N1 C13 C14 C18 55.3(6) ?
C18 C14 C15 C16 -3.4(7) ?
C13 C14 C15 C16 169.0(5) ?
C17 N3 C16 C15 1.1(8) ?
C14 C15 C16 N3 2.5(9) ?
C16 N3 C17 C18 -3.8(8) ?
N3 C17 C18 C14 2.8(8) ?
C15 C14 C18 C17 1.0(7) ?
C13 C14 C18 C17 -171.5(4) ?
C31 N4 C19 C24 -112.1(5) ?
Rh1 N4 C19 C24 75.7(4) ?
C31 N4 C19 C20 69.4(6) ?
Rh1 N4 C19 C20 -102.9(4) ?
C24 C19 C20 C21 -0.4(7) ?
N4 C19 C20 C21 178.1(4) ?
C19 C20 C21 C22 1.8(7) ?
C20 C21 C22 C23 -2.4(8) ?
C21 C22 C23 C24 1.7(8) ?
C22 C23 C24 C19 -0.4(7) ?
C20 C19 C24 C23 -0.3(7) ?
N4 C19 C24 C23 -178.8(4) ?
C31 N5 C25 C26 55.7(6) ?
Rh2 N5 C25 C26 -106.7(4) ?
C31 N5 C25 C30 -128.3(5) ?
Rh2 N5 C25 C30 69.3(5) ?
C30 C25 C26 C27 -1.2(7) ?
N5 C25 C26 C27 174.8(4) ?
C25 C26 C27 C28 0.2(7) ?
C26 C27 C28 C29 0.4(8) ?
C27 C28 C29 C30 0.1(8) ?
C28 C29 C30 C25 -1.1(8) ?
C26 C25 C30 C29 1.7(7) ?
N5 C25 C30 C29 -174.4(4) ?
C19 N4 C31 N5 -162.6(4) ?
Rh1 N4 C31 N5 9.6(6) ?
C19 N4 C31 C32 17.3(6) ?
Rh1 N4 C31 C32 -170.5(3) ?
C25 N5 C31 N4 -156.7(4) ?
Rh2 N5 C31 N4 5.4(6) ?
C25 N5 C31 C32 23.4(6) ?
Rh2 N5 C31 C32 -174.5(3) ?
N4 C31 C32 C36 63.3(6) ?
N5 C31 C32 C36 -116.9(5) ?
N4 C31 C32 C33 -120.9(5) ?
N5 C31 C32 C33 59.0(6) ?
C36 C32 C33 C34 -1.1(8) ?
C31 C32 C33 C34 -177.1(5) ?
C35 N6 C34 C33 -2.3(10) ?
C32 C33 C34 N6 3.1(10) ?
C34 N6 C35 C36 -0.4(8) ?
C33 C32 C36 C35 -1.4(7) ?
C31 C32 C36 C35 174.6(4) ?
N6 C35 C36 C32 2.3(8) ?
C49 N7 C37 C38 46.8(6) ?
Rh1 N7 C37 C38 -123.0(4) ?
C49 N7 C37 C42 -137.6(4) ?
Rh1 N7 C37 C42 52.6(5) ?
C42 C37 C38 C39 0.8(7) ?
N7 C37 C38 C39 176.3(4) ?
C37 C38 C39 C40 -0.9(7) ?
C38 C39 C40 C41 0.3(8) ?
C39 C40 C41 C42 0.4(7) ?
C40 C41 C42 C37 -0.5(7) ?
C38 C37 C42 C41 -0.1(6) ?
N7 C37 C42 C41 -175.8(4) ?
C49 N8 C43 C44 52.4(6) ?
Rh2 N8 C43 C44 -120.2(4) ?
C49 N8 C43 C48 -128.6(4) ?
Rh2 N8 C43 C48 58.8(5) ?
C48 C43 C44 C45 2.7(6) ?
N8 C43 C44 C45 -178.4(4) ?
C43 C44 C45 C46 -2.0(7) ?
C44 C45 C46 C47 0.2(7) ?
C45 C46 C47 C48 0.9(7) ?
C46 C47 C48 C43 -0.2(7) ?
C44 C43 C48 C47 -1.6(6) ?
N8 C43 C48 C47 179.4(4) ?
C43 N8 C49 N7 -166.2(4) ?
Rh2 N8 C49 N7 6.3(5) ?
C43 N8 C49 C50 11.1(6) ?
Rh2 N8 C49 C50 -176.4(3) ?
C37 N7 C49 N8 -160.4(4) ?
Rh1 N7 C49 N8 9.1(5) ?
C37 N7 C49 C50 22.3(6) ?
Rh1 N7 C49 C50 -168.2(3) ?
N8 C49 C50 C54 -131.0(4) ?
N7 C49 C50 C54 46.4(6) ?
N8 C49 C50 C51 47.8(6) ?
N7 C49 C50 C51 -134.8(4) ?
C54 C50 C51 C52 1.3(6) ?
C49 C50 C51 C52 -177.5(4) ?
C53 N9 C52 C51 -0.3(7) ?
C50 C51 C52 N9 -0.9(7) ?
C52 N9 C53 C54 1.1(7) ?
N9 C53 C54 C50 -0.7(7) ?
C51 C50 C54 C53 -0.6(6) ?
C49 C50 C54 C53 178.3(4) ?
C67 N10 C55 C60 -125.5(5) ?
Rh1 N10 C55 C60 67.0(5) ?
C67 N10 C55 C56 56.1(6) ?
Rh1 N10 C55 C56 -111.5(4) ?
C60 C55 C56 C57 3.1(7) ?
N10 C55 C56 C57 -178.4(4) ?
C55 C56 C57 C58 -2.0(7) ?
C56 C57 C58 C59 -0.5(8) ?
C57 C58 C59 C60 1.9(8) ?
C58 C59 C60 C55 -0.8(7) ?
C56 C55 C60 C59 -1.6(7) ?
N10 C55 C60 C59 179.9(4) ?
C67 N11 C61 C66 51.0(6) ?
Rh2 N11 C61 C66 -119.5(4) ?
C67 N11 C61 C62 -132.1(4) ?
Rh2 N11 C61 C62 57.4(4) ?
C66 C61 C62 C63 0.0(6) ?
N11 C61 C62 C63 -177.0(4) ?
C61 C62 C63 C64 -0.4(7) ?
C62 C63 C64 C65 0.6(8) ?
C63 C64 C65 C66 -0.4(8) ?
C64 C65 C66 C61 -0.1(8) ?
C62 C61 C66 C65 0.2(7) ?
N11 C61 C66 C65 177.1(4) ?
C61 N11 C67 N10 -162.3(4) ?
Rh2 N11 C67 N10 7.9(5) ?
C61 N11 C67 C68 19.2(6) ?
Rh2 N11 C67 C68 -170.5(3) ?
C55 N10 C67 N11 -159.3(4) ?
Rh1 N10 C67 N11 8.2(5) ?
C55 N10 C67 C68 19.2(6) ?
Rh1 N10 C67 C68 -173.3(3) ?
N11 C67 C68 C69 54.0(6) ?
N10 C67 C68 C69 -124.5(4) ?
N11 C67 C68 C72 -127.2(5) ?
N10 C67 C68 C72 54.3(6) ?
C72 C68 C69 C70 0.2(7) ?
C67 C68 C69 C70 179.1(4) ?
C71 N12 C70 C69 -0.4(8) ?
C68 C69 C70 N12 0.3(8) ?
C70 N12 C71 C72 0.1(7) ?
N12 C71 C72 C68 0.4(8) ?
C69 C68 C72 C71 -0.5(7) ?
C67 C68 C72 C71 -179.4(4) ?
C85 N13 C73 C74 58.5(6) ?
Rh3 N13 C73 C74 -106.2(4) ?
C85 N13 C73 C78 -126.4(5) ?
Rh3 N13 C73 C78 69.0(5) ?
C78 C73 C74 C75 -2.7(7) ?
N13 C73 C74 C75 172.5(4) ?
C73 C74 C75 C76 2.6(7) ?
C74 C75 C76 C77 -0.7(8) ?
C75 C76 C77 C78 -1.1(8) ?
C76 C77 C78 C73 1.0(7) ?
C74 C73 C78 C77 0.9(7) ?
N13 C73 C78 C77 -174.3(4) ?
C85 N14 C79 C84 63.3(6) ?
Rh4 N14 C79 C84 -105.4(4) ?
C85 N14 C79 C80 -121.3(5) ?
Rh4 N14 C79 C80 70.0(5) ?
C84 C79 C80 C81 0.9(7) ?
N14 C79 C80 C81 -174.6(4) ?
C79 C80 C81 C82 0.8(7) ?
C80 C81 C82 C83 -1.5(8) ?
C81 C82 C83 C84 0.5(8) ?
C80 C79 C84 C83 -1.9(7) ?
N14 C79 C84 C83 173.5(4) ?
C82 C83 C84 C79 1.2(7) ?
C73 N13 C85 N14 -159.0(4) ?
Rh3 N13 C85 N14 5.0(6) ?
C73 N13 C85 C86 23.5(6) ?
Rh3 N13 C85 C86 -172.5(3) ?
C79 N14 C85 N13 -159.3(4) ?
Rh4 N14 C85 N13 9.2(6) ?
C79 N14 C85 C86 18.2(6) ?
Rh4 N14 C85 C86 -173.2(3) ?
N13 C85 C86 C90 54.1(6) ?
N14 C85 C86 C90 -123.5(5) ?
N13 C85 C86 C87 -126.8(5) ?
N14 C85 C86 C87 55.6(6) ?
C90 C86 C87 C88 0.1(7) ?
C85 C86 C87 C88 -179.1(4) ?
C89 N15 C88 C87 -0.8(7) ?
C86 C87 C88 N15 0.6(7) ?
C88 N15 C89 C90 0.5(8) ?
N15 C89 C90 C86 0.1(8) ?
C87 C86 C90 C89 -0.4(7) ?
C85 C86 C90 C89 178.7(5) ?
C103 N16 C91 C92 52.6(6) ?
Rh3 N16 C91 C92 -115.5(4) ?
C103 N16 C91 C96 -132.1(5) ?
Rh3 N16 C91 C96 59.8(5) ?
C96 C91 C92 C93 1.8(7) ?
N16 C91 C92 C93 177.1(4) ?
C91 C92 C93 C94 -2.0(7) ?
C92 C93 C94 C95 1.3(8) ?
C93 C94 C95 C96 -0.4(8) ?
C94 C95 C96 C91 0.2(8) ?
C92 C91 C96 C95 -0.9(7) ?
N16 C91 C96 C95 -176.4(4) ?
C103 N17 C97 C98 52.9(6) ?
Rh4 N17 C97 C98 -119.2(4) ?
C103 N17 C97 C102 -132.0(5) ?
Rh4 N17 C97 C102 55.9(5) ?
C102 C97 C98 C99 1.2(8) ?
N17 C97 C98 C99 176.4(5) ?
C97 C98 C99 C100 0.3(9) ?
C98 C99 C100 C101 -1.2(10) ?
C99 C100 C101 C102 0.6(9) ?
C100 C101 C102 C97 0.9(8) ?
C98 C97 C102 C101 -1.8(7) ?
N17 C97 C102 C101 -177.1(5) ?
C97 N17 C103 N16 -161.3(4) ?
Rh4 N17 C103 N16 10.7(6) ?
C97 N17 C103 C104 19.7(6) ?
Rh4 N17 C103 C104 -168.4(3) ?
C91 N16 C103 N17 -163.0(4) ?
Rh3 N16 C103 N17 4.7(6) ?
C91 N16 C103 C104 16.1(6) ?
Rh3 N16 C103 C104 -176.3(3) ?
N17 C103 C104 C105 52.6(6) ?
N16 C103 C104 C105 -126.5(5) ?
N17 C103 C104 C108 -128.8(5) ?
N16 C103 C104 C108 52.2(6) ?
C108 C104 C105 C106 -0.8(7) ?
C103 C104 C105 C106 177.9(4) ?
C107 N18 C106 C105 -0.3(8) ?
C104 C105 C106 N18 1.1(7) ?
C106 N18 C107 C108 -0.7(8) ?
N18 C107 C108 C104 0.9(8) ?
C105 C104 C108 C107 -0.1(7) ?
C103 C104 C108 C107 -178.8(4) ?
C121 N19 C109 C110 58.4(6) ?
Rh3 N19 C109 C110 -106.9(5) ?
C121 N19 C109 C114 -126.7(5) ?
Rh3 N19 C109 C114 68.0(5) ?
C114 C109 C110 C111 -2.2(8) ?
N19 C109 C110 C111 172.7(5) ?
C109 C110 C111 C112 1.4(9) ?
C110 C111 C112 C113 0.1(9) ?
C111 C112 C113 C114 -0.7(9) ?
C110 C109 C114 C113 1.5(7) ?
N19 C109 C114 C113 -173.4(5) ?
C112 C113 C114 C109 -0.1(8) ?
C121 N20 C115 C116 -114.1(5) ?
Rh4 N20 C115 C116 78.0(5) ?
C121 N20 C115 C120 65.9(6) ?
Rh4 N20 C115 C120 -102.0(4) ?
C120 C115 C116 C117 -0.8(7) ?
N20 C115 C116 C117 179.2(4) ?
C115 C116 C117 C118 0.3(8) ?
C116 C117 C118 C119 1.2(9) ?
C117 C118 C119 C120 -2.2(9) ?
C118 C119 C120 C115 1.7(8) ?
C116 C115 C120 C119 -0.2(7) ?
N20 C115 C120 C119 179.8(4) ?
C115 N20 C121 N19 -162.6(4) ?
Rh4 N20 C121 N19 5.1(6) ?
C115 N20 C121 C122 14.7(6) ?
Rh4 N20 C121 C122 -177.7(3) ?
C109 N19 C121 N20 -155.1(4) ?
Rh3 N19 C121 N20 9.9(6) ?
C109 N19 C121 C122 27.7(6) ?
Rh3 N19 C121 C122 -167.4(3) ?
N20 C121 C122 C126 -121.3(5) ?
N19 C121 C122 C126 56.0(6) ?
N20 C121 C122 C123 56.0(7) ?
N19 C121 C122 C123 -126.7(5) ?
C126 C122 C123 C124 2.3(7) ?
C121 C122 C123 C124 -175.1(5) ?
C125 N21 C124 C123 -1.7(9) ?
C122 C123 C124 N21 -0.4(8) ?
C124 N21 C125 C126 1.8(9) ?
C123 C122 C126 C125 -2.2(8) ?
C121 C122 C126 C125 175.3(5) ?
N21 C125 C126 C122 0.1(9) ?
C139 N22 C127 C128 46.5(7) ?
Rh3 N22 C127 C128 -125.6(4) ?
C139 N22 C127 C132 -135.9(5) ?
Rh3 N22 C127 C132 52.0(5) ?
C132 C127 C128 C129 0.6(8) ?
N22 C127 C128 C129 178.2(5) ?
C127 C128 C129 C130 -0.9(9) ?
C128 C129 C130 C131 0.5(10) ?
C129 C130 C131 C132 0.3(11) ?
C130 C131 C132 C127 -0.6(10) ?
C128 C127 C132 C131 0.2(8) ?
N22 C127 C132 C131 -177.5(6) ?
C139 N23 C133 C138 -136.1(5) ?
Rh4 N23 C133 C138 59.0(5) ?
C139 N23 C133 C134 49.5(6) ?
Rh4 N23 C133 C134 -115.4(4) ?
C138 C133 C134 C135 0.0(7) ?
N23 C133 C134 C135 174.5(4) ?
C133 C134 C135 C136 -0.2(7) ?
C134 C135 C136 C137 -0.9(7) ?
C135 C136 C137 C138 2.3(7) ?
C136 C137 C138 C133 -2.5(7) ?
C134 C133 C138 C137 1.3(7) ?
N23 C133 C138 C137 -173.2(4) ?
C127 N22 C139 N23 -160.6(4) ?
Rh3 N22 C139 N23 11.3(6) ?
C127 N22 C139 C140 20.7(6) ?
Rh3 N22 C139 C140 -167.4(3) ?
C133 N23 C139 N22 -160.0(4) ?
Rh4 N23 C139 N22 3.7(6) ?
C133 N23 C139 C140 18.7(6) ?
Rh4 N23 C139 C140 -177.5(3) ?
N22 C139 C140 C141 -137.4(5) ?
N23 C139 C140 C141 43.8(6) ?
N22 C139 C140 C144 47.3(6) ?
N23 C139 C140 C144 -131.4(5) ?
C144 C140 C141 C142 1.9(7) ?
C139 C140 C141 C142 -173.6(5) ?
C143 N24 C142 C141 -3.5(8) ?
C140 C141 C142 N24 1.2(8) ?
C142 N24 C143 C144 2.7(8) ?
N24 C143 C144 C140 0.3(8) ?
C141 C140 C144 C143 -2.6(7) ?
C139 C140 C144 C143 172.8(5) ?
C332 S3B O3B O20 -102(4) ?
C333 S3B O3B O20 76(4) ?
