# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Garry Hanan'
_publ_contact_author_address     
;
Department of Chemistry
Universite de Montreal
2900 Edouard-Montpetit
Montreal
QC, H3T 1J4
CANADA
;

_publ_contact_author_email       GARRY.HANAN@UMONTREAL.CA

_publ_section_title              
;
Facile synthesis of multinuclear complexes
based on a tetra (4-pyridyl)amidinate dirhodium(II) dimer
;

#==============================================================================
# 4. TEXT
#==============================================================================
_publ_section_exptl_refinement   
;
The crystal is non-merohedrally twinned. CELLNOW was used to find the
orientation of the second unit cell and to directly transform the cell
to its form after XPREP treatment. This made possible the use of
HKLF 5 format, obtained by TWINABS (using standard parameters).

All non-H atoms were refined by full-matrix least-squares with anisotropic
displacement parameters.

Five DMSO molecules are present, all where put under restraints (DFIX/SIMU) to
resolve their disorder. Two water molecules were found, hydrogen atoms were
positionned manually between the oxygen and the acceptor. Their positions
were refined under restraints for O-H distance (O,84 \%A) and H-O-H
angle (104,5\%). Other H atoms were generated geometrically
(aromatic : C---H 0.95 \%A; methyl : C---H 0.98 \%A) and were
included in the refinement in the riding model approximation. The
temperature factors of all H atoms were set to a certain factor of the
equivalent isotropic temperature factors of the parent site
(aromatic : 1.2 times; methyl and water proton: 1.5 times).

All remaining electron density, higher then 0.5 e/\%A^3^ is located less
then 1.2 \%A from an heavy atom (Rh).

Highest peak 1.39 at 0.4775 0.6442 0.1299 [ 1.01 A from RH2 ]
;
_publ_section_acknowledgements   
;
We are grateful to the Natural Sciences and Engineering Research Council of
Canada, the Minist\`ere de l'Education du Qu\'ebec, the Centre for
Self-Assembled Chemical Structures and the Universit\'e de Montr\'eal for
financial support.
;

_publ_section_references         
;
Bruker (1997). <i>SHELXTL</i> (1997). Release 5.10; The Complete Software
Package for Single Crystal Structure Determination. Bruker AXS Inc., Madison,
USA.

Bruker (2004<i>a</i>). <i>APEX2</i> Release 1.1.2.2; Bruker Molecular Analysis
Research Tool, Bruker AXS Inc., Madison, USA.

Bruker (2004<i>b</i>). <i>SAINT</i> Release 7.12A. Integration Software for
Single Crystal Data. Bruker AXS Inc., Madison, USA.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Flack, H. D. and Schwarzenbach, D. (1988). Acta Cryst. A44, 499-506.

sheldrick, G. M. (2004). <i>CELLNOW</i>, Bruker Area Detector Absorption
Corrections. Bruker AXS Inc., Madison, USA.

Sheldrick, G. M. (2002). <i>TWINABS</i>, Bruker Area Detector Absorption
Corrections. Bruker AXS Inc., Madison, USA.

Sheldrick, G. M. (1997). <i>SHELXS97 & SHELXL97</i>. University of G\"ottingen,
Germany.

Spek, A.L. (2003) PLATON, J.Appl.Cryst. 36, 7-13

;

_vrf_REFLT03_gar168              
;
PROBLEM: Reflection count > 15% excess reflns - sys abs data present?
RESPONSE: The crystal was a non-merohedral twin, the solution of which
required the use HKLF 5 file format, to take into consideration the 2
orientation of the unit cell. As can be read from the checkcif documentation:

An exception to this requirement may occur if data from a non-merohedrally
twinned crystal is employed, as this may result in more than one entry
in the reflection file for a given set of h,k,l indices (e.g. data read
into SHELXL with HKLF 5). As a result, more reflections may be used in
the refinement than the apparent number of unique reflections.
;

_vrf_PLAT021_gar168              
;
PROBLEM: Ratio Unique / Expected Reflections too High ...
RESPONSE: The crystal was a non-merohedral twin, solution
used HKLF 5 file format. (see above)
;
_vrf_PLAT413_gar168              
;
PROBLEM: Short Inter XH3 .. XHn HX .. HXX .. XXX Ang.
RESPONSE: H33C comes from a methyl group on a diesordered DMSO solvent
molecule with an occupancy of 12,6%. As such the position of the Methyl
groups is a rough approximation and can explain for such short contacts,
also the hydrogens were modeled with a fixed orientation (AFIX 133)
since they could not stabilise in one position. Other alerts (B) of this type
always implies a disordered DMSO molecule.
;
_vrf_PLAT415_gar168              
;
PROBLEM: Short Inter D-H..H-X HXX .. HXX .. XXX Ang.
RESPONSE: see alert PLAT413
;
_vrf_PLAT432_gar168              
;
PROBLEM: _vrf_PLAT415_gar168

PROBLEM: Short Inter X..Y O5a .. C332 .. 2.82 Ang.
RESPONSE: see alert PLAT413. Also O5a is part of another disordered DMSO
molecule and can be near C332 because of their partial occupancy.
;
_vrf_PLAT313_gar168              
;
PROBLEM: Oxygen with three covalent bonds (rare) ........ O3B
RESPONSE: O3B is part of a disordered DMSO solvent molecule with an
occupancy of 12,6%. It is near a water molecule, that was refined as 100%
occupancy. In reality the water should not be there when the DMSO is in
that less probable position, but to keep whole molecule of water in the
crystal structure it was kept at full occupancy.
;
_vrf_PLAT042_gar168              
;
PROBLEM: Calc. and Rep. MoietyFormula Strings Differ .... ?
RESPONSE: Checkcif binds the water molecule to the DMSO near it because
of short contacts present in the molecule with 12.6% occupency.See PLAT313.
;
loop_
_publ_author_name
'Garry Hanan'
'Daniel Chartrand'
# end Validation Reply Form

# ========================================================
# STRUCTURAL DATA
# ========================================================

data_gar160
_database_code_depnum_ccdc_archive 'CCDC 662536'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
tetra(N"-(2,2'-bipyridinetricarbony-rhenium(I))-N,N'-diphenyl-
isonicotamidate)(acetonitrile)dirhodium(II) tetrakis(hexafluorophospate),
acetonitrile disolvate
;
_chemical_name_common            
;
tetra(N''-(2,2'-bipyridinetricarbony-rhenium(i))-N,N'-
diphenyl-isonicotamidate)(acetonitrile)dirhodium(ii)
tetrakis(hexafluorophospate), acetonitrile disolvate
;
_chemical_melting_point          ?
_chemical_formula_moiety         '(C126 H91 N21 O12 Re4 Rh2), 4(F6P), 2(C2H3N)'
_chemical_formula_sum            'C130 H97 F24 N23 O12 P4 Re4 Rh2'
_chemical_formula_weight         3703.81
_chemical_compound_source        'Synthesized by the authors. See text'

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_hall  'P 2ac 2ab'

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

_cell_length_a                   20.3501(10)
_cell_length_b                   26.4964(15)
_cell_length_c                   26.9640(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     14539.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    83087
_cell_measurement_theta_min      5.479
_cell_measurement_theta_max      133.325

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7200
_exptl_absorpt_coefficient_mu    9.361
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_T_max  0.327
_exptl_absorpt_process_details   'Sadabs (Sheldrick,2004)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro source'
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 5.5
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            198164
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         67.77
_reflns_number_total             23443
_reflns_number_gt                18001
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'

_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^)+(0.1234P)^2^+186.1247P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.38(3)
_refine_ls_number_reflns         23443
_refine_ls_number_parameters     1593
_refine_ls_number_restraints     1998
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.1087
_refine_ls_wR_factor_ref         0.3030
_refine_ls_wR_factor_gt          0.2779
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.260
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.44576(8) 0.82269(6) 0.27577(8) 0.0735(5) Uani 1 1 d . . .
Rh2 Rh 0.45476(8) 0.75190(7) 0.21981(8) 0.0757(5) Uani 1 1 d . . .
Re1 Re 0.08175(5) 0.64675(4) 0.38413(5) 0.0853(4) Uani 1 1 d DU . .
Re2 Re 0.74936(6) 0.63570(5) 0.45478(6) 0.0916(4) Uani 1 1 d D . .
Re3 Re 0.15398(9) 0.91871(7) 0.02742(7) 0.1243(7) Uani 1 1 d DU . .
Re4A Re 0.8250(4) 0.9293(3) 0.1356(5) 0.109(2) Uani 0.274(7) 1 d PDU A 2
Re4B Re 0.81670(12) 0.92621(12) 0.1012(2) 0.1079(12) Uani 0.726(7) 1 d PDU A 1
P1 P 0.8768(15) 0.7048(11) 0.1653(11) 0.162(10) Uiso 0.5 1 d PD B 1
P2 P 0.4868(17) 0.5266(13) 0.4503(13) 0.73(7) Uiso 1 1 d D . .
P3 P 0.0619(10) 0.9403(7) 0.2352(7) 0.197(6) Uiso 1 1 d D . .
P4 P 0.7827(14) 0.8520(10) 0.4524(10) 0.296(13) Uiso 1 1 d D . .
P5 P 0.075(3) 0.609(2) 0.171(2) 0.35(4) Uiso 0.5 1 d PG C 2
F1 F 0.842(4) 0.704(4) 0.2186(19) 0.406(9) Uiso 0.5 1 d PD B 1
F2 F 0.926(4) 0.661(3) 0.184(3) 0.406(9) Uiso 0.5 1 d PD B 1
F3 F 0.927(4) 0.747(3) 0.185(3) 0.406(9) Uiso 0.5 1 d PD B 1
F4 F 0.827(4) 0.662(3) 0.146(3) 0.406(9) Uiso 0.5 1 d PD B 1
F5 F 0.828(4) 0.748(3) 0.147(3) 0.406(9) Uiso 0.5 1 d PD B 1
F6 F 0.913(4) 0.704(4) 0.1123(19) 0.406(9) Uiso 0.5 1 d PD B 1
F7 F 0.538(3) 0.4825(19) 0.464(2) 0.406(9) Uiso 1 1 d D . .
F8 F 0.515(3) 0.562(2) 0.4938(18) 0.406(9) Uiso 1 1 d D . .
F9 F 0.542(2) 0.550(2) 0.415(2) 0.406(9) Uiso 1 1 d D . .
F10 F 0.432(2) 0.504(2) 0.486(2) 0.406(9) Uiso 1 1 d D . .
F11 F 0.459(3) 0.493(2) 0.4058(18) 0.406(9) Uiso 1 1 d D . .
F12 F 0.439(3) 0.5742(18) 0.439(2) 0.406(9) Uiso 1 1 d D . .
F13 F 0.079(3) 0.9651(19) 0.1826(13) 0.406(9) Uiso 1 1 d D . .
F14 F 0.094(3) 0.8877(14) 0.218(2) 0.406(9) Uiso 1 1 d D . .
F15 F -0.0056(19) 0.919(2) 0.2123(19) 0.406(9) Uiso 1 1 d D . .
F16 F 0.1302(18) 0.961(2) 0.257(2) 0.406(9) Uiso 1 1 d D . .
F17 F 0.024(3) 0.9905(15) 0.253(2) 0.406(9) Uiso 1 1 d D . .
F18 F 0.048(3) 0.9139(19) 0.2881(13) 0.406(9) Uiso 1 1 d D . .
F19 F 0.718(2) 0.826(2) 0.474(2) 0.406(9) Uiso 1 1 d D . .
F20 F 0.828(3) 0.8073(18) 0.475(2) 0.406(9) Uiso 1 1 d D . .
F21 F 0.790(3) 0.8795(19) 0.5056(15) 0.406(9) Uiso 1 1 d D . .
F22 F 0.775(3) 0.8223(19) 0.4008(15) 0.406(9) Uiso 1 1 d D . .
F23 F 0.743(3) 0.9000(16) 0.432(2) 0.406(9) Uiso 1 1 d D . .
F24 F 0.850(2) 0.875(2) 0.432(2) 0.406(9) Uiso 1 1 d D . .
F25 F 0.109(5) 0.633(4) 0.123(3) 0.406(9) Uiso 0.5 1 d PG C 2
F26 F 0.032(5) 0.573(3) 0.136(3) 0.406(9) Uiso 0.5 1 d PG C 2
F27 F 0.131(4) 0.566(3) 0.174(4) 0.406(9) Uiso 0.5 1 d PG C 2
F28 F 0.019(4) 0.651(3) 0.169(4) 0.406(9) Uiso 0.5 1 d PG C 2
F29 F 0.118(5) 0.644(3) 0.206(3) 0.406(9) Uiso 0.5 1 d PG C 2
F30 F 0.040(5) 0.584(4) 0.219(3) 0.406(9) Uiso 0.5 1 d PG C 2
O1 O -0.0547(5) 0.6150(6) 0.4200(7) 0.089(5) Uani 1 1 d DU . .
O2 O 0.0786(10) 0.5523(7) 0.3195(9) 0.128(7) Uani 1 1 d DU . .
O3 O 0.1367(10) 0.5808(9) 0.4671(7) 0.126(7) Uani 1 1 d DU . .
O4 O 0.8596(8) 0.5809(7) 0.5098(7) 0.105(6) Uani 1 1 d DU . .
O5 O 0.7487(14) 0.7200(8) 0.5319(9) 0.147(9) Uani 1 1 d DU . .
O6 O 0.6490(9) 0.5832(8) 0.5214(7) 0.113(6) Uani 1 1 d DU . .
O7 O 0.0486(15) 0.9427(13) -0.0500(12) 0.196(13) Uani 1 1 d DU . .
O8 O 0.1093(15) 1.0083(8) 0.0902(10) 0.160(10) Uani 1 1 d DU . .
O9 O 0.2452(14) 0.9943(11) -0.0232(10) 0.166(10) Uani 1 1 d DU . .
O10 O 0.952(3) 0.980(4) 0.103(4) 0.161(9) Uiso 0.274(7) 1 d PDU A 2
O11 O 0.858(6) 0.841(3) 0.067(3) 0.163(9) Uiso 0.274(7) 1 d PDU A 2
O12 O 0.751(5) 0.987(4) 0.055(3) 0.162(9) Uiso 0.274(7) 1 d PDU A 2
O20 O 0.9482(13) 0.9751(16) 0.0750(16) 0.160(8) Uiso 0.726(7) 1 d PDU A 1
O21 O 0.865(2) 0.8355(12) 0.0412(15) 0.165(8) Uiso 0.726(7) 1 d PDU A 1
O22 O 0.758(2) 0.9591(17) 0.0022(8) 0.170(8) Uiso 0.726(7) 1 d PDU A 1
N1 N 0.438(3) 0.8888(12) 0.3229(16) 0.177(12) Uani 1 1 d U . .
N2 N 0.3611(7) 0.7898(6) 0.3040(7) 0.062(4) Uani 1 1 d U . .
N3 N 0.3867(8) 0.7144(6) 0.2629(8) 0.071(4) Uani 1 1 d U . .
N4 N 0.5022(10) 0.7821(8) 0.3275(10) 0.085(5) Uani 1 1 d U . .
N5 N 0.5301(10) 0.7247(8) 0.2637(10) 0.085(5) Uani 1 1 d U . .
N6 N 0.3902(8) 0.8577(7) 0.2215(8) 0.071(4) Uani 1 1 d U . .
N7 N 0.3784(9) 0.7830(7) 0.1801(8) 0.072(4) Uani 1 1 d U . .
N8 N 0.5331(9) 0.8469(8) 0.2397(10) 0.091(6) Uani 1 1 d U A .
N9 N 0.5210(11) 0.7924(9) 0.1788(11) 0.099(6) Uani 1 1 d U A .
N10 N 0.1797(8) 0.6729(8) 0.3560(9) 0.074(4) Uani 1 1 d U . .
N11 N 0.6724(9) 0.6707(8) 0.4088(10) 0.091(5) Uani 1 1 d DU . .
N12 N 0.2272(11) 0.8960(9) 0.0822(10) 0.092(6) Uani 1 1 d U . .
N13A N 0.7275(19) 0.901(2) 0.1584(11) 0.094(9) Uiso 0.274(7) 1 d PDU A 2
N13B N 0.7217(13) 0.8935(10) 0.1289(7) 0.093(7) Uiso 0.726(7) 1 d PDU A 1
N14 N 0.0784(10) 0.7188(8) 0.4259(10) 0.123(8) Uani 1 1 d DU . .
N15 N 0.0505(11) 0.7007(10) 0.3309(10) 0.136(9) Uani 1 1 d DU . .
N16 N 0.7533(11) 0.5803(9) 0.3936(9) 0.119(7) Uani 1 1 d DU . .
N17 N 0.8119(10) 0.6696(10) 0.4028(9) 0.127(8) Uani 1 1 d DU . .
N18 N 0.1880(16) 0.8518(11) -0.0125(11) 0.190(13) Uani 1 1 d DU . .
N19 N 0.1005(11) 0.8607(10) 0.0618(9) 0.129(8) Uani 1 1 d DU . .
N20 N 0.850(4) 0.8916(17) 0.2038(12) 0.137(7) Uiso 0.274(7) 1 d PDU A 2
N21 N 0.802(5) 0.9815(19) 0.1942(14) 0.136(7) Uiso 0.274(7) 1 d PDU A 2
N30 N 0.8448(18) 0.9093(11) 0.1769(8) 0.128(6) Uiso 0.726(7) 1 d PDU A 1
N31 N 0.7859(18) 0.9894(9) 0.1469(9) 0.136(7) Uiso 0.726(7) 1 d PDU A 1
N500 N 0.156(4) 0.625(4) -0.006(4) 0.224(15) Uiso 0.5 1 d PDU D 2
N510 N -0.026(3) 0.412(2) 0.146(2) 0.224(15) Uiso 0.5 1 d PRDU . 1
N520 N 0.644(4) 1.049(4) 0.425(4) 0.224(15) Uiso 0.5 1 d PDU E 1
N530 N 0.755(4) 0.531(2) 0.145(2) 0.224(15) Uiso 0.5 1 d PRDU E 2
C1 C 0.434(3) 0.9231(15) 0.3460(19) 0.172(12) Uani 1 1 d U . .
C2 C 0.425(3) 0.9653(16) 0.376(2) 0.191(16) Uani 1 1 d U . .
H2A H 0.4424 0.9953 0.3597 0.286 Uiso 1 1 calc R . .
H2B H 0.4468 0.9603 0.408 0.286 Uiso 1 1 calc R . .
H2C H 0.3773 0.9699 0.3818 0.286 Uiso 1 1 calc R . .
C3 C 0.3501(11) 0.7411(8) 0.2932(10) 0.071(5) Uani 1 1 d U . .
C4 C 0.2915(10) 0.7153(8) 0.3189(9) 0.062(4) Uani 1 1 d U . .
C5 C 0.2483(10) 0.6892(8) 0.2876(9) 0.066(4) Uani 1 1 d U . .
H5 H 0.2555 0.6859 0.253 0.079 Uiso 1 1 calc R . .
C6 C 0.1937(12) 0.6684(10) 0.3115(12) 0.083(5) Uani 1 1 d U . .
H6 H 0.1645 0.6489 0.2917 0.099 Uiso 1 1 calc R . .
C7 C 0.2218(11) 0.6955(9) 0.3883(11) 0.076(5) Uani 1 1 d U . .
H7 H 0.2129 0.6971 0.4229 0.092 Uiso 1 1 calc R . .
C8 C 0.2792(10) 0.7165(8) 0.3678(9) 0.066(5) Uani 1 1 d U . .
H8 H 0.3104 0.7319 0.3892 0.079 Uiso 1 1 calc R . .
C9 C 0.3092(9) 0.8213(7) 0.3211(8) 0.074(4) Uani 1 1 d DU . .
C10 C 0.3187(10) 0.8482(7) 0.3640(8) 0.088(5) Uani 1 1 d DU . .
H10 H 0.3587 0.8449 0.3818 0.105 Uiso 1 1 calc R . .
C11 C 0.2687(11) 0.8809(8) 0.3815(9) 0.096(6) Uani 1 1 d DU . .
H11 H 0.2742 0.8988 0.4118 0.115 Uiso 1 1 calc R . .
C12 C 0.2135(11) 0.8862(9) 0.3546(10) 0.092(6) Uani 1 1 d DU . .
H12 H 0.1816 0.9103 0.3647 0.111 Uiso 1 1 calc R . .
C13 C 0.2021(10) 0.8583(9) 0.3137(9) 0.085(5) Uani 1 1 d DU . .
H13 H 0.1611 0.8609 0.297 0.102 Uiso 1 1 calc R . .
C14 C 0.2499(10) 0.8258(8) 0.2959(8) 0.078(5) Uani 1 1 d DU . .
H14 H 0.2423 0.8067 0.2666 0.094 Uiso 1 1 calc R . .
C15 C 0.3902(10) 0.6626(7) 0.2641(8) 0.078(5) Uani 1 1 d DU . .
C16 C 0.4107(9) 0.6361(7) 0.3049(8) 0.076(5) Uani 1 1 d DU . .
H16 H 0.4169 0.6534 0.3354 0.091 Uiso 1 1 calc R . .
C17 C 0.4229(11) 0.5838(7) 0.3026(9) 0.093(6) Uani 1 1 d DU . .
H17 H 0.4383 0.5661 0.3309 0.112 Uiso 1 1 calc R . .
C18 C 0.4124(14) 0.5594(8) 0.2594(10) 0.101(6) Uani 1 1 d DU . .
H18 H 0.419 0.5239 0.2576 0.121 Uiso 1 1 calc R . .
C19 C 0.3924(15) 0.5849(8) 0.2185(10) 0.110(7) Uani 1 1 d DU . .
H19 H 0.3861 0.5672 0.1883 0.131 Uiso 1 1 calc R . .
C20 C 0.3810(14) 0.6364(8) 0.2203(9) 0.103(6) Uani 1 1 d DU . .
H20 H 0.3668 0.6538 0.1914 0.124 Uiso 1 1 calc R . .
C21 C 0.5346(13) 0.7414(10) 0.3078(13) 0.088(6) Uani 1 1 d U . .
C22 C 0.5794(11) 0.7179(9) 0.3479(12) 0.086(5) Uani 1 1 d U . .
C23 C 0.6316(12) 0.7456(11) 0.3665(13) 0.095(6) Uani 1 1 d DU . .
H23 H 0.6379 0.7797 0.3569 0.114 Uiso 1 1 calc R . .
C24 C 0.6747(12) 0.7222(9) 0.3996(12) 0.090(6) Uani 1 1 d DU . .
H24 H 0.7066 0.7421 0.4163 0.109 Uiso 1 1 calc R . .
C25 C 0.6234(11) 0.6447(10) 0.3892(12) 0.090(6) Uani 1 1 d DU . .
H25 H 0.619 0.6102 0.398 0.108 Uiso 1 1 calc R . .
C26 C 0.5775(11) 0.6657(9) 0.3558(11) 0.085(5) Uani 1 1 d DU . .
H26 H 0.5462 0.645 0.3393 0.102 Uiso 1 1 calc R . .
C27 C 0.4878(10) 0.7879(8) 0.3780(9) 0.089(5) Uani 1 1 d DU . .
C28 C 0.4520(10) 0.7529(8) 0.4040(9) 0.091(6) Uani 1 1 d DU . .
H28 H 0.4399 0.7219 0.3889 0.109 Uiso 1 1 calc R . .
C29 C 0.4333(10) 0.7633(8) 0.4537(9) 0.089(6) Uani 1 1 d DU . .
H29 H 0.4092 0.7392 0.4724 0.107 Uiso 1 1 calc R . .
C30 C 0.4501(12) 0.8078(9) 0.4740(9) 0.092(6) Uani 1 1 d DU . .
H30 H 0.4363 0.8153 0.5068 0.111 Uiso 1 1 calc R . .
C31 C 0.4861(12) 0.8423(8) 0.4489(9) 0.090(6) Uani 1 1 d DU . .
H31 H 0.4977 0.8733 0.4643 0.108 Uiso 1 1 calc R . .
C32 C 0.5062(11) 0.8326(8) 0.4007(9) 0.089(6) Uani 1 1 d DU . .
H32 H 0.5324 0.8564 0.3834 0.107 Uiso 1 1 calc R . .
C33 C 0.5789(10) 0.6938(8) 0.2415(10) 0.096(5) Uani 1 1 d DU . .
C34 C 0.5602(11) 0.6504(8) 0.2177(9) 0.105(6) Uani 1 1 d DU . .
H34 H 0.5153 0.6405 0.2167 0.126 Uiso 1 1 calc R . .
C35 C 0.6095(12) 0.6203(9) 0.1946(11) 0.119(7) Uani 1 1 d DU . .
H35 H 0.5981 0.5895 0.1789 0.143 Uiso 1 1 calc R . .
C36 C 0.6724(11) 0.6362(11) 0.1954(12) 0.124(7) Uani 1 1 d DU . .
H36 H 0.7044 0.617 0.1781 0.149 Uiso 1 1 calc R . .
C37 C 0.6920(11) 0.6781(11) 0.2196(12) 0.120(7) Uani 1 1 d DU . .
H37 H 0.7371 0.6873 0.2205 0.144 Uiso 1 1 calc R . .
C38 C 0.6452(11) 0.7071(9) 0.2429(11) 0.109(7) Uani 1 1 d DU . .
H38 H 0.6582 0.7367 0.2602 0.131 Uiso 1 1 calc R . .
C39 C 0.3655(11) 0.8306(9) 0.1863(10) 0.073(5) Uani 1 1 d U . .
C40 C 0.3177(13) 0.8540(10) 0.1499(11) 0.083(5) Uani 1 1 d U . .
C41 C 0.2570(13) 0.8729(9) 0.1631(12) 0.087(6) Uani 1 1 d U . .
H41 H 0.2442 0.8728 0.1969 0.105 Uiso 1 1 calc R . .
C42 C 0.2162(13) 0.8912(10) 0.1290(12) 0.084(6) Uani 1 1 d U . .
H42 H 0.1743 0.9019 0.1404 0.1 Uiso 1 1 calc R . .
C43 C 0.2855(15) 0.8799(12) 0.0673(14) 0.100(7) Uani 1 1 d U . .
H43 H 0.2961 0.8817 0.033 0.121 Uiso 1 1 calc R . .
C44 C 0.3339(13) 0.8594(10) 0.1016(11) 0.090(6) Uani 1 1 d U . .
H44 H 0.3763 0.8499 0.0902 0.108 Uiso 1 1 calc R . .
C45 C 0.3925(9) 0.9120(7) 0.2197(9) 0.080(5) Uani 1 1 d DU . .
C46 C 0.4307(9) 0.9360(8) 0.1848(9) 0.095(6) Uani 1 1 d DU . .
H46 H 0.4529 0.917 0.1601 0.114 Uiso 1 1 calc R . .
C47 C 0.4368(11) 0.9891(8) 0.1859(10) 0.105(6) Uani 1 1 d DU . .
H47 H 0.4628 1.006 0.1618 0.126 Uiso 1 1 calc R . .
C48 C 0.4055(12) 1.0155(8) 0.2213(11) 0.106(6) Uani 1 1 d DU . .
H48 H 0.4116 1.051 0.223 0.127 Uiso 1 1 calc R . .
C49 C 0.3656(13) 0.9929(8) 0.2548(11) 0.108(6) Uani 1 1 d DU . .
H49 H 0.3421 1.0126 0.2783 0.129 Uiso 1 1 calc R . .
C50 C 0.3593(11) 0.9409(7) 0.2546(10) 0.094(6) Uani 1 1 d DU . .
H50 H 0.3321 0.9248 0.2785 0.113 Uiso 1 1 calc R . .
C51 C 0.3401(11) 0.7532(8) 0.1501(9) 0.090(5) Uani 1 1 d DU . .
C52 C 0.3648(12) 0.7269(9) 0.1106(10) 0.117(7) Uani 1 1 d DU . .
H52 H 0.4091 0.7324 0.1008 0.14 Uiso 1 1 calc R . .
C53 C 0.3263(14) 0.6919(11) 0.0840(11) 0.127(7) Uani 1 1 d DU . .
H53 H 0.3448 0.6738 0.057 0.153 Uiso 1 1 calc R . .
C54 C 0.2630(14) 0.6841(11) 0.0972(11) 0.123(7) Uani 1 1 d DU . .
H54 H 0.2365 0.6613 0.0787 0.148 Uiso 1 1 calc R . .
C55 C 0.2374(12) 0.7087(10) 0.1363(11) 0.109(7) Uani 1 1 d DU . .
H55 H 0.1934 0.7023 0.1462 0.13 Uiso 1 1 calc R . .
C56 C 0.2749(11) 0.7432(9) 0.1624(9) 0.092(6) Uani 1 1 d DU . .
H56 H 0.2556 0.7606 0.1895 0.111 Uiso 1 1 calc R . .
C57 C 0.5482(13) 0.8288(10) 0.1950(11) 0.097(6) Uani 1 1 d DU . .
C58A C 0.609(2) 0.859(2) 0.1842(12) 0.073(7) Uiso 0.274(7) 1 d PDU A 2
C58B C 0.6087(13) 0.8500(10) 0.1686(8) 0.073(6) Uiso 0.726(7) 1 d PDU A 1
C59A C 0.663(3) 0.8287(18) 0.172(2) 0.080(7) Uiso 0.274(7) 1 d PDU A 2
C59B C 0.6650(15) 0.8211(11) 0.1569(10) 0.080(6) Uiso 0.726(7) 1 d PDU A 1
H59A H 0.6597 0.7929 0.1724 0.095 Uiso 0.274(7) 1 calc PR A 2
H59B H 0.6659 0.7858 0.163 0.096 Uiso 0.726(7) 1 calc PR A 1
C60A C 0.719(2) 0.851(2) 0.160(2) 0.088(7) Uiso 0.274(7) 1 d PDU A 2
C60B C 0.7160(15) 0.8439(11) 0.1374(11) 0.088(7) Uiso 0.726(7) 1 d PDU A 1
H60A H 0.7555 0.8301 0.153 0.105 Uiso 0.274(7) 1 calc PR A 2
H60B H 0.7523 0.8234 0.1285 0.106 Uiso 0.726(7) 1 calc PR A 1
C61A C 0.676(3) 0.929(2) 0.170(3) 0.095(8) Uiso 0.274(7) 1 d PDU A 2
C61B C 0.6666(15) 0.9204(12) 0.1381(12) 0.097(8) Uiso 0.726(7) 1 d PDU A 1
H61A H 0.6809 0.965 0.1686 0.114 Uiso 0.274(7) 1 calc PR A 2
H61B H 0.6669 0.9552 0.1297 0.116 Uiso 0.726(7) 1 calc PR A 1
C62A C 0.618(2) 0.912(2) 0.183(3) 0.082(8) Uiso 0.274(7) 1 d PDU A 2
C62B C 0.6129(14) 0.9020(12) 0.1576(12) 0.084(7) Uiso 0.726(7) 1 d PDU A 1
H62A H 0.5831 0.934 0.1922 0.098 Uiso 0.274(7) 1 calc PR A 2
H62B H 0.5768 0.9236 0.1645 0.1 Uiso 0.726(7) 1 calc PR A 1
C63 C 0.5751(15) 0.8785(9) 0.2725(13) 0.154(10) Uani 1 1 d DU . .
C64 C 0.5562(15) 0.9248(10) 0.2903(13) 0.166(10) Uani 1 1 d DU A .
H64 H 0.5148 0.9389 0.2816 0.2 Uiso 1 1 calc R . .
C65 C 0.6000(18) 0.9512(10) 0.3220(13) 0.173(11) Uani 1 1 d DU . .
H65 H 0.5879 0.9827 0.3361 0.208 Uiso 1 1 calc R A .
C66 C 0.6592(17) 0.9307(12) 0.3317(15) 0.171(11) Uani 1 1 d DU A .
H66 H 0.6895 0.9498 0.3508 0.206 Uiso 1 1 calc R . .
C67 C 0.6781(15) 0.8846(12) 0.3160(15) 0.169(10) Uani 1 1 d DU . .
H67 H 0.7198 0.8711 0.3247 0.203 Uiso 1 1 calc R A .
C68 C 0.6348(15) 0.8578(10) 0.2869(14) 0.157(10) Uani 1 1 d DU A .
H68 H 0.646 0.8246 0.2765 0.188 Uiso 1 1 calc R . .
C69 C 0.5257(14) 0.7807(11) 0.1264(10) 0.123(7) Uani 1 1 d DU . .
C70 C 0.5380(14) 0.7332(11) 0.1087(12) 0.132(8) Uani 1 1 d DU A .
H70 H 0.5521 0.7076 0.131 0.158 Uiso 1 1 calc R . .
C71 C 0.5299(16) 0.7215(12) 0.0581(12) 0.144(8) Uani 1 1 d DU . .
H71 H 0.5392 0.6887 0.0459 0.173 Uiso 1 1 calc R A .
C72 C 0.5086(18) 0.7582(13) 0.0274(11) 0.146(9) Uani 1 1 d DU A .
H72 H 0.4997 0.7502 -0.0063 0.175 Uiso 1 1 calc R . .
C73 C 0.4994(17) 0.8060(12) 0.0432(12) 0.139(8) Uani 1 1 d DU . .
H73 H 0.4874 0.8315 0.0201 0.167 Uiso 1 1 calc R A .
C74 C 0.5074(16) 0.8183(11) 0.0928(12) 0.129(8) Uani 1 1 d DU A .
H74 H 0.5005 0.8519 0.1039 0.155 Uiso 1 1 calc R . .
C75 C -0.0034(7) 0.6273(10) 0.4068(12) 0.092(6) Uani 1 1 d DU . .
C76 C 0.0830(15) 0.5880(10) 0.3433(14) 0.126(8) Uani 1 1 d DU . .
C77 C 0.1206(13) 0.6053(12) 0.4336(10) 0.116(8) Uani 1 1 d DU . .
C78 C 0.0865(11) 0.7254(11) 0.4722(12) 0.132(8) Uani 1 1 d DU . .
H78 H 0.0985 0.6971 0.492 0.158 Uiso 1 1 calc R . .
C79 C 0.0789(13) 0.7697(12) 0.4943(14) 0.133(9) Uani 1 1 d DU . .
H79 H 0.0865 0.7735 0.5288 0.16 Uiso 1 1 calc R . .
C80 C 0.0600(15) 0.8097(13) 0.4657(15) 0.137(9) Uani 1 1 d DU . .
H80 H 0.0494 0.8405 0.4819 0.165 Uiso 1 1 calc R . .
C81 C 0.0558(16) 0.8080(12) 0.4184(15) 0.138(9) Uani 1 1 d DU . .
H81 H 0.0484 0.8373 0.399 0.166 Uiso 1 1 calc R . .
C82 C 0.0628(14) 0.7592(11) 0.3967(13) 0.128(8) Uani 1 1 d DU . .
C83 C 0.0518(12) 0.7506(13) 0.3437(12) 0.141(9) Uani 1 1 d DU . .
C84 C 0.0437(14) 0.7889(13) 0.3113(14) 0.152(10) Uani 1 1 d DU . .
H84 H 0.0441 0.8229 0.3226 0.182 Uiso 1 1 calc R . .
C85 C 0.0351(17) 0.7787(15) 0.2630(16) 0.162(11) Uani 1 1 d DU . .
H85 H 0.0316 0.8062 0.2405 0.194 Uiso 1 1 calc R . .
C86 C 0.031(2) 0.7278(17) 0.2435(14) 0.181(13) Uani 1 1 d DU . .
H86 H 0.0243 0.7199 0.2095 0.218 Uiso 1 1 calc R . .
C87 C 0.0384(15) 0.6903(13) 0.2831(12) 0.142(10) Uani 1 1 d DU . .
H87 H 0.0344 0.6558 0.2741 0.17 Uiso 1 1 calc R . .
C88 C 0.8171(11) 0.6031(9) 0.4916(10) 0.092(6) Uani 1 1 d DU . .
C89 C 0.745(2) 0.6870(12) 0.5041(12) 0.146(10) Uani 1 1 d DU . .
C90 C 0.6872(12) 0.6013(11) 0.4952(11) 0.104(7) Uani 1 1 d DU . .
C91 C 0.7241(12) 0.5382(10) 0.3898(12) 0.121(8) Uani 1 1 d DU . .
H91 H 0.6966 0.5285 0.4166 0.145 Uiso 1 1 calc R . .
C92 C 0.7282(15) 0.5063(12) 0.3517(14) 0.135(8) Uani 1 1 d DU . .
H92 H 0.7047 0.4754 0.3505 0.162 Uiso 1 1 calc R . .
C93 C 0.7688(17) 0.5216(14) 0.3148(15) 0.140(9) Uani 1 1 d DU . .
H93 H 0.7748 0.4994 0.2875 0.168 Uiso 1 1 calc R . .
C94 C 0.7994(15) 0.5634(13) 0.3139(13) 0.135(8) Uani 1 1 d DU . .
H94 H 0.8265 0.5724 0.2866 0.162 Uiso 1 1 calc R . .
C95 C 0.7917(15) 0.5964(12) 0.3552(13) 0.130(8) Uani 1 1 d DU . .
C96 C 0.8204(12) 0.6470(12) 0.3577(13) 0.137(9) Uani 1 1 d DU . .
C97 C 0.8546(15) 0.6674(14) 0.3197(14) 0.155(10) Uani 1 1 d DU . .
H97 H 0.8587 0.6495 0.2893 0.186 Uiso 1 1 calc R . .
C98 C 0.883(2) 0.7129(17) 0.3249(17) 0.163(12) Uani 1 1 d DU . .
H98 H 0.9053 0.7272 0.2975 0.196 Uiso 1 1 calc R . .
C99 C 0.8798(14) 0.7411(16) 0.3712(19) 0.20(3) Uani 1 1 d D . .
H99 H 0.901 0.7726 0.3765 0.242 Uiso 1 1 calc R . .
C100 C 0.8399(14) 0.7150(12) 0.4089(13) 0.130(9) Uani 1 1 d DU . .
H100 H 0.8336 0.7314 0.4398 0.156 Uiso 1 1 calc R . .
C101 C 0.086(2) 0.936(2) -0.0186(18) 0.195(13) Uani 1 1 d DU . .
C102 C 0.130(2) 0.9759(13) 0.0658(16) 0.158(11) Uani 1 1 d DU . .
C103 C 0.212(2) 0.9637(16) -0.0062(16) 0.165(11) Uani 1 1 d DU . .
C104 C 0.2253(17) 0.8504(17) -0.0499(13) 0.196(13) Uani 1 1 d DU . .
H104 H 0.2374 0.8818 -0.0642 0.235 Uiso 1 1 calc R . .
C105 C 0.249(2) 0.8089(19) -0.0710(15) 0.202(13) Uani 1 1 d DU . .
H105 H 0.2751 0.8093 -0.1004 0.242 Uiso 1 1 calc R . .
C106 C 0.233(2) 0.7659(19) -0.0466(17) 0.201(13) Uani 1 1 d DU . .
H106 H 0.2537 0.7356 -0.0572 0.242 Uiso 1 1 calc R . .
C107 C 0.193(2) 0.7627(15) -0.0104(17) 0.198(13) Uani 1 1 d DU . .
H107 H 0.1801 0.7309 0.0027 0.237 Uiso 1 1 calc R . .
C108 C 0.167(2) 0.8085(15) 0.0096(15) 0.192(13) Uani 1 1 d DU . .
C109 C 0.1240(13) 0.8126(12) 0.0532(11) 0.132(9) Uani 1 1 d DU . .
C110 C 0.1007(17) 0.7718(13) 0.0776(13) 0.145(10) Uani 1 1 d DU . .
H110 H 0.1189 0.7395 0.0709 0.174 Uiso 1 1 calc R . .
C111 C 0.0525(18) 0.7763(15) 0.1111(15) 0.149(11) Uani 1 1 d DU . .
H111 H 0.0365 0.7466 0.1267 0.178 Uiso 1 1 calc R . .
C112 C 0.0234(18) 0.8245(19) 0.1246(16) 0.25(4) Uani 1 1 d D . .
H112 H -0.0101 0.8286 0.1488 0.301 Uiso 1 1 calc R . .
C113 C 0.0528(15) 0.8662(13) 0.0959(12) 0.139(10) Uani 1 1 d DU . .
H113 H 0.0367 0.8993 0.1019 0.167 Uiso 1 1 calc R . .
C114 C 0.908(2) 0.959(4) 0.119(4) 0.126(7) Uiso 0.274(7) 1 d PDU A 2
C115 C 0.842(5) 0.875(2) 0.091(3) 0.126(7) Uiso 0.274(7) 1 d PDU A 2
C116 C 0.780(4) 0.961(3) 0.082(2) 0.126(7) Uiso 0.274(7) 1 d PDU A 2
C117 C 0.873(5) 0.846(2) 0.198(2) 0.143(7) Uiso 0.274(7) 1 d PDU A 2
H117 H 0.8749 0.8346 0.1649 0.171 Uiso 0.274(7) 1 calc PR A 2
C118 C 0.894(4) 0.813(2) 0.232(3) 0.155(8) Uiso 0.274(7) 1 d PDU A 2
H118 H 0.9105 0.7804 0.2228 0.185 Uiso 0.274(7) 1 calc PR A 2
C119 C 0.891(6) 0.827(3) 0.282(3) 0.164(8) Uiso 0.274(7) 1 d PDU A 2
H119 H 0.9056 0.806 0.3086 0.196 Uiso 0.274(7) 1 calc PR A 2
C120 C 0.865(6) 0.876(3) 0.2892(16) 0.164(9) Uiso 0.274(7) 1 d PDU A 2
H120 H 0.8604 0.8868 0.3227 0.197 Uiso 0.274(7) 1 calc PR A 2
C121 C 0.841(5) 0.916(2) 0.2475(13) 0.142(7) Uiso 0.274(7) 1 d PDU A 2
C122 C 0.816(4) 0.969(2) 0.2415(15) 0.140(8) Uiso 0.274(7) 1 d PDU A 2
C123 C 0.797(5) 1.015(3) 0.2752(19) 0.164(9) Uiso 0.274(7) 1 d PDU A 2
H123 H 0.8017 1.0105 0.3099 0.197 Uiso 0.274(7) 1 calc PR A 2
C124 C 0.772(6) 1.061(3) 0.260(3) 0.163(8) Uiso 0.274(7) 1 d PDU A 2
H124 H 0.7651 1.0881 0.2819 0.196 Uiso 0.274(7) 1 calc PR A 2
C125 C 0.759(5) 1.065(2) 0.209(3) 0.154(8) Uiso 0.274(7) 1 d PDU A 2
H125 H 0.7401 1.0939 0.1949 0.185 Uiso 0.274(7) 1 calc PR A 2
C126 C 0.776(5) 1.024(2) 0.180(2) 0.143(7) Uiso 0.274(7) 1 d PDU A 2
H126 H 0.7666 1.0278 0.1458 0.171 Uiso 0.274(7) 1 calc PR A 2
C214 C 0.9005(13) 0.9552(18) 0.088(2) 0.127(7) Uiso 0.726(7) 1 d PDU A 1
C215 C 0.840(2) 0.8679(12) 0.0637(16) 0.127(7) Uiso 0.726(7) 1 d PDU A 1
C216 C 0.775(2) 0.9495(19) 0.0425(10) 0.126(7) Uiso 0.726(7) 1 d PDU A 1
C217 C 0.875(2) 0.8661(12) 0.1814(14) 0.142(7) Uiso 0.726(7) 1 d PDU A 1
H217 H 0.8855 0.8484 0.1517 0.171 Uiso 0.726(7) 1 calc PR A 1
C218 C 0.894(2) 0.8443(13) 0.2254(15) 0.155(8) Uiso 0.726(7) 1 d PDU A 1
H218 H 0.9193 0.8141 0.2264 0.186 Uiso 0.726(7) 1 calc PR A 1
C219 C 0.874(3) 0.8689(19) 0.2681(14) 0.164(8) Uiso 0.726(7) 1 d PDU A 1
H219 H 0.8772 0.8526 0.2993 0.197 Uiso 0.726(7) 1 calc PR A 1
C220 C 0.851(3) 0.9156(16) 0.2650(10) 0.165(8) Uiso 0.726(7) 1 d PDU A 1
H220 H 0.8463 0.9347 0.2946 0.197 Uiso 0.726(7) 1 calc PR A 1
C221 C 0.829(2) 0.9409(14) 0.2143(10) 0.141(7) Uiso 0.726(7) 1 d PDU A 1
C222 C 0.794(2) 0.9882(13) 0.1970(11) 0.141(7) Uiso 0.726(7) 1 d PDU A 1
C223 C 0.759(3) 1.0366(14) 0.2189(12) 0.164(8) Uiso 0.726(7) 1 d PDU A 1
H223 H 0.7628 1.0419 0.2536 0.196 Uiso 0.726(7) 1 calc PR A 1
C224 C 0.724(3) 1.0698(18) 0.1943(16) 0.163(8) Uiso 0.726(7) 1 d PDU A 1
H224 H 0.7002 1.0955 0.2109 0.196 Uiso 0.726(7) 1 calc PR A 1
C225 C 0.724(2) 1.0660(14) 0.1416(15) 0.154(8) Uiso 0.726(7) 1 d PDU A 1
H225 H 0.7036 1.0903 0.1209 0.184 Uiso 0.726(7) 1 calc PR A 1
C226 C 0.755(2) 1.0253(14) 0.1236(12) 0.142(7) Uiso 0.726(7) 1 d PDU A 1
H226 H 0.755 1.0223 0.0885 0.171 Uiso 0.726(7) 1 calc PR A 1
C500 C 0.129(3) 0.597(4) 0.019(4) 0.224(15) Uiso 0.5 1 d PDU D 2
C501 C 0.082(3) 0.567(2) 0.044(2) 0.224(15) Uiso 0.5 1 d PDU D 2
H50A H 0.0847 0.5319 0.0318 0.336 Uiso 0.5 1 calc PR D 2
H50B H 0.0381 0.58 0.0389 0.336 Uiso 0.5 1 calc PR D 2
H50C H 0.0922 0.5668 0.0799 0.336 Uiso 0.5 1 calc PR D 2
C510 C 0.010(3) 0.440(2) 0.129(2) 0.224(15) Uiso 0.5 1 d PRDU D 1
C511 C 0.065(3) 0.473(2) 0.121(2) 0.224(15) Uiso 0.5 1 d PRDU D 1
H51A H 0.0587 0.4914 0.0895 0.336 Uiso 0.5 1 calc PR D 1
H51B H 0.1054 0.4526 0.1183 0.336 Uiso 0.5 1 calc PR D 1
H51C H 0.069 0.4967 0.1481 0.336 Uiso 0.5 1 calc PR D 1
C520 C 0.693(4) 1.046(3) 0.405(5) 0.224(15) Uiso 0.5 1 d PDU E 1
C521 C 0.757(4) 1.053(2) 0.385(2) 0.224(15) Uiso 0.5 1 d PDU E 1
H52A H 0.7596 1.0869 0.3693 0.336 Uiso 0.5 1 calc PR E 1
H52B H 0.7655 1.0275 0.3593 0.336 Uiso 0.5 1 calc PR E 1
H52C H 0.7901 1.0507 0.4109 0.336 Uiso 0.5 1 calc PR E 1
C530 C 0.814(4) 0.531(2) 0.146(2) 0.224(15) Uiso 0.5 1 d PRDU E 2
C531 C 0.873(4) 0.524(2) 0.114(2) 0.224(15) Uiso 0.5 1 d PRD E 2
H53A H 0.9021 0.4987 0.1297 0.336 Uiso 0.5 1 calc PR E 2
H53B H 0.8965 0.5558 0.1107 0.336 Uiso 0.5 1 calc PR E 2
H53C H 0.8596 0.5116 0.0814 0.336 Uiso 0.5 1 calc PR E 2

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 0.0455(8) 0.0616(9) 0.1135(16) 0.0073(10) -0.0057(9) -0.0015(7)
Rh2 0.0479(8) 0.0684(9) 0.1107(15) 0.0063(10) 0.0118(9) 0.0038(7)
Re1 0.0556(6) 0.0805(7) 0.1198(10) 0.0037(7) 0.0075(6) -0.0130(5)
Re2 0.0581(6) 0.0823(7) 0.1344(12) -0.0130(7) -0.0241(7) 0.0059(5)
Re3 0.1037(11) 0.1172(11) 0.1520(16) 0.0391(11) -0.0516(11) -0.0212(9)
Re4A 0.059(3) 0.102(3) 0.166(5) 0.015(5) 0.035(4) 0.000(2)
Re4B 0.0556(10) 0.1071(14) 0.161(3) 0.025(2) 0.0262(16) -0.0024(9)
O1 0.042(7) 0.078(9) 0.147(14) 0.006(9) 0.001(8) -0.015(6)
O2 0.064(10) 0.148(19) 0.17(2) -0.039(14) 0.024(12) -0.024(12)
O3 0.082(12) 0.143(19) 0.15(2) 0.017(14) 0.033(14) -0.011(12)
O4 0.083(11) 0.094(12) 0.137(15) -0.039(11) -0.004(11) 0.003(9)
O5 0.127(16) 0.124(18) 0.19(3) -0.014(15) -0.074(18) 0.025(16)
O6 0.089(14) 0.104(13) 0.146(19) -0.013(13) -0.009(12) 0.003(10)
O7 0.18(2) 0.20(2) 0.21(3) 0.08(2) -0.106(19) -0.02(2)
O8 0.15(2) 0.12(2) 0.21(3) -0.003(18) -0.05(2) 0.010(17)
O9 0.15(2) 0.17(3) 0.18(2) 0.017(19) -0.041(19) -0.059(17)
N1 0.25(3) 0.091(17) 0.19(3) -0.024(17) 0.00(3) 0.01(2)
N2 0.038(7) 0.045(7) 0.104(11) -0.013(7) 0.018(7) 0.002(6)
N3 0.050(8) 0.058(8) 0.105(11) -0.017(8) 0.019(8) 0.004(7)
N4 0.060(9) 0.074(9) 0.122(13) 0.001(10) -0.022(9) 0.001(8)
N5 0.061(9) 0.064(9) 0.130(14) 0.016(10) -0.012(10) -0.004(7)
N6 0.049(7) 0.067(8) 0.096(11) 0.012(9) -0.008(8) 0.001(7)
N7 0.048(8) 0.073(9) 0.094(11) -0.003(9) -0.014(8) 0.009(7)
N8 0.051(9) 0.068(10) 0.154(18) 0.020(12) 0.005(11) -0.003(8)
N9 0.064(10) 0.079(10) 0.155(15) 0.011(11) 0.025(11) 0.002(9)
N10 0.041(7) 0.083(9) 0.100(12) 0.006(9) 0.018(8) -0.014(7)
N11 0.047(8) 0.080(9) 0.144(13) 0.001(10) -0.046(9) -0.010(7)
N12 0.066(10) 0.096(11) 0.115(14) 0.011(11) -0.020(11) -0.003(9)
N14 0.068(10) 0.098(12) 0.20(2) -0.064(14) 0.040(13) -0.015(10)
N15 0.061(10) 0.159(17) 0.19(2) 0.04(2) -0.004(14) -0.041(12)
N16 0.066(11) 0.120(13) 0.171(18) -0.053(14) -0.045(11) 0.036(11)
N17 0.062(10) 0.140(17) 0.18(2) 0.030(16) -0.064(13) -0.004(11)
N18 0.16(3) 0.25(3) 0.15(3) -0.05(2) -0.07(2) 0.01(2)
N19 0.097(14) 0.135(15) 0.16(2) 0.016(16) -0.080(14) -0.019(14)
C1 0.25(3) 0.078(16) 0.18(3) -0.030(17) 0.00(3) 0.01(2)
C2 0.27(4) 0.12(2) 0.19(3) -0.02(2) 0.01(3) 0.01(3)
C3 0.056(9) 0.058(8) 0.098(12) -0.021(9) 0.019(9) 0.009(7)
C4 0.045(8) 0.063(9) 0.078(11) 0.014(9) 0.000(8) -0.008(7)
C5 0.044(8) 0.070(9) 0.083(11) 0.005(9) 0.019(8) -0.003(8)
C6 0.058(9) 0.090(11) 0.100(13) -0.003(11) 0.008(10) -0.017(9)
C7 0.056(9) 0.073(10) 0.099(12) 0.012(10) 0.005(9) -0.005(8)
C8 0.045(8) 0.071(9) 0.082(12) 0.019(9) -0.002(8) -0.004(7)
C9 0.057(8) 0.058(8) 0.108(11) -0.004(8) 0.001(9) -0.001(7)
C10 0.082(11) 0.063(10) 0.119(13) -0.010(10) 0.003(11) 0.009(9)
C11 0.091(12) 0.077(10) 0.120(14) -0.005(11) 0.004(11) 0.019(10)
C12 0.085(12) 0.077(11) 0.115(14) 0.006(11) 0.000(11) 0.013(10)
C13 0.069(10) 0.074(11) 0.113(14) 0.014(10) -0.002(10) 0.011(9)
C14 0.066(10) 0.064(9) 0.104(13) 0.009(9) 0.002(10) 0.005(9)
C15 0.062(9) 0.060(8) 0.111(12) -0.030(9) 0.008(9) 0.000(7)
C16 0.054(9) 0.059(9) 0.114(13) -0.005(9) -0.009(9) 0.012(8)
C17 0.079(11) 0.067(10) 0.133(15) -0.016(10) -0.012(11) 0.010(10)
C18 0.099(13) 0.060(10) 0.144(16) -0.030(11) -0.010(13) 0.014(10)
C19 0.113(13) 0.075(11) 0.141(16) -0.035(12) -0.011(13) 0.015(11)
C20 0.094(12) 0.085(11) 0.131(14) -0.032(11) -0.002(12) 0.008(10)
C21 0.060(10) 0.070(10) 0.135(14) 0.010(11) -0.007(11) -0.010(9)
C22 0.042(8) 0.069(10) 0.147(15) 0.000(11) -0.019(10) -0.001(8)
C23 0.052(9) 0.079(11) 0.153(15) 0.005(11) -0.024(10) -0.009(9)
C24 0.058(9) 0.073(10) 0.140(15) 0.002(11) -0.034(10) -0.009(8)
C25 0.052(9) 0.080(10) 0.138(14) 0.000(11) -0.038(10) -0.007(8)
C26 0.043(8) 0.069(10) 0.143(14) 0.007(10) -0.025(10) 0.007(8)
C27 0.070(9) 0.073(9) 0.124(12) -0.009(10) -0.027(10) -0.002(8)
C28 0.060(10) 0.083(11) 0.129(14) -0.003(11) -0.008(11) 0.000(9)
C29 0.052(10) 0.090(11) 0.126(14) -0.003(11) 0.003(10) 0.006(9)
C30 0.064(10) 0.093(12) 0.121(14) -0.011(11) -0.006(11) 0.010(10)
C31 0.074(11) 0.078(11) 0.119(14) -0.016(11) -0.026(11) 0.001(9)
C32 0.074(11) 0.076(10) 0.117(14) -0.012(11) -0.033(11) -0.011(9)
C33 0.069(9) 0.079(10) 0.138(13) 0.026(10) 0.010(10) 0.015(9)
C34 0.079(11) 0.085(11) 0.153(15) 0.018(12) 0.034(12) 0.015(10)
C35 0.091(12) 0.105(13) 0.162(16) 0.018(13) 0.050(13) 0.026(11)
C36 0.081(12) 0.127(14) 0.164(17) 0.025(14) 0.054(12) 0.034(12)
C37 0.079(12) 0.121(14) 0.159(17) 0.031(14) 0.043(12) 0.033(12)
C38 0.074(11) 0.102(12) 0.152(15) 0.040(12) 0.023(12) 0.016(11)
C39 0.051(9) 0.073(10) 0.094(12) 0.011(10) 0.002(9) 0.005(8)
C40 0.068(10) 0.072(10) 0.108(14) 0.006(11) 0.012(10) -0.005(9)
C41 0.071(11) 0.075(10) 0.116(14) -0.011(11) 0.010(11) -0.011(9)
C42 0.060(10) 0.081(11) 0.110(14) -0.011(11) 0.003(11) 0.000(9)
C43 0.080(13) 0.103(15) 0.119(17) 0.015(14) -0.010(14) -0.003(12)
C44 0.072(12) 0.089(13) 0.108(16) 0.017(13) 0.016(12) 0.013(11)
C45 0.052(8) 0.061(9) 0.128(12) 0.002(9) -0.027(9) -0.004(7)
C46 0.047(9) 0.077(10) 0.162(15) 0.000(11) -0.009(10) -0.011(8)
C47 0.065(11) 0.079(11) 0.171(16) 0.007(12) -0.010(12) -0.009(9)
C48 0.070(11) 0.074(11) 0.173(17) -0.005(12) -0.015(12) -0.008(9)
C49 0.076(12) 0.076(11) 0.171(16) -0.012(12) -0.019(12) -0.009(10)
C50 0.067(10) 0.067(10) 0.150(15) -0.003(11) -0.016(11) -0.001(9)
C51 0.082(10) 0.081(10) 0.107(12) -0.006(9) -0.021(10) 0.016(9)
C52 0.109(13) 0.117(13) 0.125(15) -0.040(12) -0.019(13) -0.001(12)
C53 0.121(15) 0.127(14) 0.134(16) -0.057(13) -0.016(14) 0.008(13)
C54 0.117(14) 0.118(14) 0.136(16) -0.041(12) -0.030(14) 0.009(13)
C55 0.107(14) 0.098(13) 0.121(15) -0.019(12) -0.035(12) 0.016(12)
C56 0.088(12) 0.075(11) 0.113(14) -0.009(11) -0.030(11) 0.019(10)
C57 0.062(10) 0.073(11) 0.157(16) 0.016(12) 0.021(12) 0.012(9)
C63 0.144(19) 0.083(12) 0.24(2) 0.068(16) -0.080(18) -0.058(14)
C64 0.17(2) 0.095(13) 0.24(2) 0.059(16) -0.088(18) -0.048(15)
C65 0.18(2) 0.101(14) 0.24(2) 0.058(17) -0.092(19) -0.048(15)
C66 0.16(2) 0.112(15) 0.24(2) 0.057(17) -0.090(19) -0.065(16)
C67 0.153(19) 0.114(14) 0.24(2) 0.063(17) -0.079(18) -0.062(15)
C68 0.143(19) 0.096(14) 0.23(2) 0.069(16) -0.077(18) -0.059(14)
C69 0.097(11) 0.122(13) 0.149(15) 0.008(12) 0.054(12) 0.018(11)
C70 0.110(14) 0.132(15) 0.152(17) 0.006(15) 0.046(15) 0.015(13)
C71 0.127(15) 0.148(17) 0.158(18) -0.009(16) 0.046(16) 0.018(15)
C72 0.126(15) 0.151(17) 0.160(18) -0.004(16) 0.051(15) 0.011(15)
C73 0.110(14) 0.144(16) 0.163(18) 0.002(16) 0.048(15) 0.011(14)
C74 0.101(13) 0.135(15) 0.152(17) 0.008(15) 0.049(14) 0.017(13)
C75 0.047(9) 0.081(11) 0.149(16) 0.000(11) 0.008(10) -0.007(9)
C76 0.055(11) 0.15(2) 0.18(2) -0.026(16) 0.022(13) -0.029(14)
C77 0.072(13) 0.13(2) 0.15(2) 0.016(15) 0.042(15) -0.030(13)
C78 0.067(11) 0.119(13) 0.21(2) -0.065(16) 0.030(15) -0.019(11)
C79 0.060(11) 0.131(15) 0.21(2) -0.060(16) 0.029(14) -0.020(12)
C80 0.064(11) 0.135(15) 0.21(2) -0.055(17) 0.033(15) -0.017(12)
C81 0.069(11) 0.125(14) 0.22(2) -0.039(17) 0.030(16) -0.014(12)
C82 0.062(11) 0.108(13) 0.21(2) -0.047(16) 0.033(14) -0.011(11)
C83 0.064(11) 0.161(18) 0.20(2) 0.068(19) -0.002(14) -0.021(14)
C84 0.081(13) 0.169(19) 0.21(2) 0.08(2) -0.015(16) -0.025(14)
C85 0.091(15) 0.18(2) 0.21(2) 0.09(2) -0.029(18) -0.021(17)
C86 0.14(2) 0.20(2) 0.20(3) 0.09(2) -0.05(2) -0.05(2)
C87 0.073(14) 0.16(2) 0.19(3) 0.05(2) -0.006(18) -0.034(15)
C88 0.070(12) 0.080(13) 0.127(16) -0.047(12) 0.005(12) 0.002(9)
C89 0.123(17) 0.13(2) 0.19(3) -0.006(17) -0.072(19) 0.028(18)
C90 0.080(15) 0.096(15) 0.13(2) -0.011(14) -0.013(13) 0.007(12)
C91 0.082(12) 0.105(14) 0.177(19) -0.061(14) -0.047(13) 0.026(11)
C92 0.089(14) 0.125(16) 0.19(2) -0.048(15) -0.031(14) 0.020(13)
C93 0.091(14) 0.138(17) 0.19(2) -0.037(17) -0.022(14) 0.023(13)
C94 0.078(13) 0.138(17) 0.19(2) -0.028(16) -0.033(14) 0.032(13)
C95 0.073(13) 0.134(16) 0.18(2) -0.028(15) -0.037(13) 0.035(12)
C96 0.067(12) 0.146(18) 0.20(2) 0.033(18) -0.045(15) 0.002(13)
C97 0.095(16) 0.15(2) 0.22(2) 0.04(2) -0.026(17) -0.005(15)
C98 0.10(2) 0.16(2) 0.22(3) 0.05(2) -0.01(2) -0.013(18)
C99 0.036(14) 0.22(5) 0.35(8) 0.13(5) -0.03(3) -0.03(2)
C100 0.073(14) 0.134(19) 0.18(2) 0.031(19) -0.052(16) -0.014(14)
C101 0.18(2) 0.20(2) 0.20(3) 0.07(2) -0.105(19) -0.02(2)
C102 0.15(2) 0.12(2) 0.21(3) 0.00(2) -0.05(2) 0.006(19)
C103 0.15(2) 0.18(3) 0.17(2) 0.02(2) -0.05(2) -0.054(18)
C104 0.17(3) 0.26(3) 0.16(3) -0.05(2) -0.04(2) 0.01(2)
C105 0.17(3) 0.26(3) 0.18(3) -0.05(2) -0.04(2) 0.01(3)
C106 0.17(3) 0.25(3) 0.18(3) -0.05(2) -0.05(2) 0.01(3)
C107 0.17(3) 0.25(3) 0.17(3) -0.05(2) -0.06(2) 0.02(2)
C108 0.16(3) 0.25(3) 0.16(3) -0.06(2) -0.07(2) 0.01(2)
C109 0.093(14) 0.131(16) 0.17(2) 0.018(17) -0.073(14) -0.033(14)
C110 0.106(16) 0.138(17) 0.19(2) 0.016(18) -0.064(16) -0.027(16)
C111 0.099(19) 0.15(2) 0.20(3) 0.01(2) -0.066(19) -0.025(19)
C112 0.12(4) 0.38(9) 0.25(7) 0.16(7) -0.10(4) -0.14(5)
C113 0.111(18) 0.141(18) 0.17(2) 0.016(19) -0.082(17) -0.013(18)

_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 Rh2 2.414(3) . ?
Rh1 N8 2.13(2) . ?
Rh1 N6 2.069(19) . ?
Rh1 N4 2.10(2) . ?
Rh1 N2 2.076(16) . ?
Rh1 N1 2.17(3) . ?
Rh2 N9 2.05(2) . ?
Rh2 N7 2.060(18) . ?
Rh2 N5 2.07(2) . ?
Rh2 N3 2.063(19) . ?
Re1 N15 2.12(2) . ?
Re1 N14 2.217(19) . ?
Re1 N10 2.243(16) . ?
Re1 C77 1.90(3) . ?
Re1 C76 1.91(3) . ?
Re1 C75 1.908(9) . ?
Re2 N17 2.10(2) . ?
Re2 N16 2.209(19) . ?
Re2 N11 2.203(19) . ?
Re2 C90 1.90(3) . ?
Re2 C89 1.90(3) . ?
Re2 C88 1.91(2) . ?
Re3 N19 2.10(2) . ?
Re3 N18 2.19(2) . ?
Re3 N12 2.18(2) . ?
Re3 C103 1.91(4) . ?
Re3 C102 1.90(4) . ?
Re3 C101 1.91(4) . ?
Re4A N21 2.15(2) . ?
Re4A N20 2.15(2) . ?
Re4A N13A 2.21(3) . ?
Re4A C116 1.908(10) . ?
Re4A C115 1.916(9) . ?
Re4A C114 1.910(10) . ?
Re4B N31 2.171(18) . ?
Re4B N30 2.165(18) . ?
Re4B N13B 2.25(3) . ?
Re4B C216 1.904(9) . ?
Re4B C215 1.910(9) . ?
Re4B C214 1.906(9) . ?
P1 F6 1.60(2) . ?
P1 F5 1.60(2) . ?
P1 F4 1.60(2) . ?
P1 F3 1.61(2) . ?
P1 F2 1.61(2) . ?
P1 F1 1.60(2) . ?
P2 F9 1.60(6) . ?
P2 F8 1.60(7) . ?
P2 F7 1.61(5) . ?
P2 F12 1.62(6) . ?
P2 F11 1.60(6) . ?
P2 F10 1.60(6) . ?
P3 F18 1.61(2) . ?
P3 F17 1.61(5) . ?
P3 F16 1.61(5) . ?
P3 F15 1.61(5) . ?
P3 F14 1.60(5) . ?
P3 F13 1.60(2) . ?
P4 F24 1.60(5) . ?
P4 F23 1.60(6) . ?
P4 F22 1.61(5) . ?
P4 F21 1.62(5) . ?
P4 F20 1.62(6) . ?
P4 F19 1.60(5) . ?
P5 F30 1.6094 . ?
P5 F29 1.5847 . ?
P5 F28 1.5937 . ?
P5 F27 1.6061 . ?
P5 F26 1.6045 . ?
P5 F25 1.5987 . ?
O1 C75 1.15(2) . ?
O2 C76 1.15(4) . ?
O3 C77 1.16(4) . ?
O4 C88 1.16(3) . ?
O5 C89 1.15(4) . ?
O6 C90 1.16(3) . ?
O7 C101 1.15(6) . ?
O8 C102 1.16(5) . ?
O9 C103 1.15(5) . ?
O10 C114 1.158(10) . ?
O11 C115 1.1502(12) . ?
O12 C116 1.160(10) . ?
O20 C214 1.157(9) . ?
O21 C215 1.159(9) . ?
O22 C216 1.163(9) . ?
N1 C1 1.10(5) . ?
N2 C9 1.42(2) . ?
N2 C3 1.34(3) . ?
N3 C3 1.31(3) . ?
N3 C15 1.38(2) . ?
N4 C27 1.40(3) . ?
N4 C21 1.37(4) . ?
N5 C33 1.42(3) . ?
N5 C21 1.27(4) . ?
N6 C45 1.44(3) . ?
N6 C39 1.29(3) . ?
N7 C51 1.37(3) . ?
N7 C39 1.30(3) . ?
N8 C63 1.49(3) . ?
N8 C57 1.33(4) . ?
N9 C69 1.45(4) . ?
N9 C57 1.19(3) . ?
N10 C7 1.36(3) . ?
N10 C6 1.24(3) . ?
N11 C25 1.32(3) . ?
N11 C24 1.39(3) . ?
N12 C43 1.32(4) . ?
N12 C42 1.29(4) . ?
N13A C61A 1.33(3) . ?
N13A C60A 1.34(3) . ?
N13B C61B 1.35(2) . ?
N13B C60B 1.34(2) . ?
N14 C82 1.37(3) . ?
N14 C78 1.27(3) . ?
N15 C87 1.34(3) . ?
N15 C83 1.37(3) . ?
N16 C95 1.37(4) . ?
N16 C91 1.27(3) . ?
N17 C96 1.37(3) . ?
N17 C100 1.34(3) . ?
N18 C108 1.36(4) . ?
N18 C104 1.26(3) . ?
N19 C113 1.35(3) . ?
N19 C109 1.38(3) . ?
N20 C121 1.35(2) . ?
N20 C117 1.301(19) . ?
N21 C126 1.31(2) . ?
N21 C122 1.35(2) . ?
N30 C221 1.348(19) . ?
N30 C217 1.309(19) . ?
N31 C226 1.297(18) . ?
N31 C222 1.361(19) . ?
N500 C500 1.1309(12) . ?
N510 F18 1.84(7) 3_545 ?
N510 C510 1.1327 . ?
N520 C520 1.1310(13) . ?
N530 C530 1.2047 . ?
F18 N510 1.84(7) 3 ?
C1 C2 1.40(6) . ?
C2 H2C 0.98 . ?
C2 H2B 0.98 . ?
C2 H2A 0.98 . ?
C4 C8 1.34(3) . ?
C4 C5 1.40(3) . ?
C4 C3 1.54(3) . ?
C5 H5 0.95 . ?
C5 C6 1.40(3) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C7 C8 1.41(3) . ?
C8 H8 0.95 . ?
C9 C14 1.390(19) . ?
C9 C10 1.371(19) . ?
C10 H10 0.95 . ?
C10 C11 1.418(19) . ?
C11 H11 0.95 . ?
C11 C12 1.34(2) . ?
C12 H12 0.95 . ?
C12 C13 1.35(2) . ?
C13 H13 0.95 . ?
C13 C14 1.385(19) . ?
C14 H14 0.95 . ?
C15 C20 1.383(19) . ?
C15 C16 1.369(19) . ?
C16 H16 0.95 . ?
C16 C17 1.410(19) . ?
C17 H17 0.95 . ?
C17 C18 1.35(2) . ?
C18 H18 0.95 . ?
C18 C19 1.35(2) . ?
C19 H19 0.95 . ?
C19 C20 1.386(19) . ?
C20 H20 0.95 . ?
C22 C26 1.40(3) . ?
C22 C23 1.38(3) . ?
C22 C21 1.55(4) . ?
C23 H23 0.95 . ?
C23 C24 1.40(4) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C25 C26 1.41(3) . ?
C26 H26 0.95 . ?
C27 C32 1.385(19) . ?
C27 C28 1.372(19) . ?
C28 H28 0.95 . ?
C28 C29 1.421(19) . ?
C29 H29 0.95 . ?
C29 C30 1.34(2) . ?
C30 H30 0.95 . ?
C30 C31 1.35(2) . ?
C31 H31 0.95 . ?
C31 C32 1.39(2) . ?
C32 H32 0.95 . ?
C33 C38 1.39(2) . ?
C33 C34 1.37(2) . ?
C34 H34 0.95 . ?
C34 C35 1.42(2) . ?
C35 H35 0.95 . ?
C35 C36 1.35(2) . ?
C36 H36 0.95 . ?
C36 C37 1.35(2) . ?
C37 H37 0.95 . ?
C37 C38 1.38(2) . ?
C38 H38 0.95 . ?
C40 C44 1.35(4) . ?
C40 C41 1.38(4) . ?
C40 C39 1.51(4) . ?
C41 H41 0.95 . ?
C41 C42 1.33(4) . ?
C42 H42 0.95 . ?
C43 H43 0.95 . ?
C43 C44 1.46(4) . ?
C44 H44 0.95 . ?
C45 C50 1.386(19) . ?
C45 C46 1.377(19) . ?
C46 H46 0.95 . ?
C46 C47 1.412(19) . ?
C47 H47 0.95 . ?
C47 C48 1.34(2) . ?
C48 H48 0.95 . ?
C48 C49 1.35(2) . ?
C49 H49 0.95 . ?
C49 C50 1.384(19) . ?
C50 H50 0.95 . ?
C51 C56 1.39(2) . ?
C51 C52 1.37(2) . ?
C52 H52 0.95 . ?
C52 C53 1.41(2) . ?
C53 H53 0.95 . ?
C53 C54 1.35(2) . ?
C54 H54 0.95 . ?
C54 C55 1.35(2) . ?
C55 H55 0.95 . ?
C55 C56 1.38(2) . ?
C56 H56 0.95 . ?
C57 C58B 1.53(4) . ?
C58A C62A 1.41(3) . ?
C58A C59A 1.41(3) . ?
C58A C57 1.50(4) . ?
C58B C62B 1.41(3) . ?
C58B C59B 1.42(3) . ?
C59A H59A 0.95 . ?
C59A C60A 1.32(3) . ?
C59B H59B 0.95 . ?
C59B C60B 1.31(3) . ?
C60A H60A 0.95 . ?
C60B H60B 0.95 . ?
C61A H61A 0.95 . ?
C61A C62A 1.32(3) . ?
C61B H61B 0.95 . ?
C61B C62B 1.31(3) . ?
C62A H62A 0.95 . ?
C62B H62B 0.95 . ?
C63 C68 1.39(2) . ?
C63 C64 1.37(2) . ?
C64 H64 0.95 . ?
C64 C65 1.42(5) . ?
C65 H65 0.95 . ?
C65 C66 1.35(5) . ?
C66 H66 0.95 . ?
C66 C67 1.35(5) . ?
C67 H67 0.95 . ?
C67 C68 1.38(5) . ?
C68 H68 0.95 . ?
C69 C74 1.39(2) . ?
C69 C70 1.37(2) . ?
C70 H70 0.95 . ?
C70 C71 1.41(5) . ?
C71 H71 0.95 . ?
C71 C72 1.35(5) . ?
C72 H72 0.95 . ?
C72 C73 1.35(5) . ?
C73 H73 0.95 . ?
C73 C74 1.39(5) . ?
C74 H74 0.95 . ?
C78 H78 0.95 . ?
C78 C79 1.33(3) . ?
C79 H79 0.95 . ?
C79 C80 1.36(4) . ?
C80 H80 0.95 . ?
C80 C81 1.28(4) . ?
C81 H81 0.95 . ?
C81 C82 1.43(3) . ?
C82 C83 1.47(4) . ?
C83 C84 1.35(3) . ?
C84 H84 0.95 . ?
C84 C85 1.34(4) . ?
C85 H85 0.95 . ?
C85 C86 1.45(5) . ?
C86 H86 0.95 . ?
C86 C87 1.47(4) . ?
C87 H87 0.95 . ?
C91 H91 0.95 . ?
C91 C92 1.33(3) . ?
C92 H92 0.95 . ?
C92 C93 1.36(4) . ?
C93 H93 0.95 . ?
C93 C94 1.27(4) . ?
C94 H94 0.95 . ?
C94 C95 1.42(4) . ?
C95 C96 1.47(4) . ?
C96 C97 1.35(3) . ?
C97 H97 0.95 . ?
C97 C98 1.34(4) . ?
C98 H98 0.95 . ?
C98 C99 1.46(5) . ?
C99 H99 0.95 . ?
C99 C100 1.47(4) . ?
C100 H100 0.95 . ?
C104 H104 0.95 . ?
C104 C105 1.33(3) . ?
C105 H105 0.95 . ?
C105 C106 1.36(4) . ?
C106 H106 0.95 . ?
C106 C107 1.28(4) . ?
C107 H107 0.95 . ?
C107 C108 1.42(4) . ?
C108 C109 1.47(4) . ?
C109 C110 1.35(3) . ?
C110 H110 0.95 . ?
C110 C111 1.34(4) . ?
C111 H111 0.95 . ?
C111 C112 1.45(5) . ?
C112 H112 0.95 . ?
C112 C113 1.48(4) . ?
C113 H113 0.95 . ?
C117 H117 0.95 . ?
C117 C118 1.35(3) . ?
C118 H118 0.95 . ?
C118 C119 1.40(4) . ?
C119 H119 0.95 . ?
C119 C120 1.42(4) . ?
C120 H120 0.95 . ?
C120 C121 1.61(3) . ?
C121 C122 1.520(19) . ?
C122 C123 1.56(3) . ?
C123 H123 0.95 . ?
C123 C124 1.38(4) . ?
C124 H124 0.95 . ?
C124 C125 1.40(4) . ?
C125 H125 0.95 . ?
C125 C126 1.35(3) . ?
C126 H126 0.95 . ?
C217 H217 0.95 . ?
C217 C218 1.37(3) . ?
C218 H218 0.95 . ?
C218 C219 1.38(3) . ?
C219 H219 0.95 . ?
C219 C220 1.33(4) . ?
C220 H220 0.95 . ?
C220 C221 1.58(3) . ?
C221 C222 1.515(18) . ?
C222 C223 1.59(3) . ?
C223 H223 0.95 . ?
C223 C224 1.31(4) . ?
C224 H224 0.95 . ?
C224 C225 1.42(3) . ?
C225 H225 0.95 . ?
C225 C226 1.34(3) . ?
C226 H226 0.95 . ?
C500 C501 1.4360(12) . ?
C501 H50C 0.98 . ?
C501 H50B 0.98 . ?
C501 H50A 0.98 . ?
C510 C511 1.4414 . ?
C511 H51C 0.98 . ?
C511 H51B 0.98 . ?
C511 H51A 0.98 . ?
C520 C521 1.4360(14) . ?
C521 H52C 0.98 . ?
C521 H52B 0.98 . ?
C521 H52A 0.98 . ?
C530 C531 1.4802 . ?
C531 H53C 0.98 . ?
C531 H53B 0.98 . ?
C531 H53A 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Rh1 Rh2 83.4(7) . . ?
N6 Rh1 Rh2 87.0(6) . . ?
N4 Rh1 Rh2 88.6(6) . . ?
N2 Rh1 Rh2 88.0(5) . . ?
N1 Rh1 Rh2 177.1(11) . . ?
N6 Rh1 N8 89.9(8) . . ?
N4 Rh1 N8 90.0(9) . . ?
N2 Rh1 N8 171.4(8) . . ?
N6 Rh1 N4 175.6(9) . . ?
N2 Rh1 N4 89.8(8) . . ?
N6 Rh1 N2 89.6(7) . . ?
N8 Rh1 N1 94.8(15) . . ?
N6 Rh1 N1 90.8(13) . . ?
N4 Rh1 N1 93.6(13) . . ?
N2 Rh1 N1 93.8(14) . . ?
N9 Rh2 Rh1 88.9(8) . . ?
N7 Rh2 Rh1 87.6(6) . . ?
N5 Rh2 Rh1 88.2(7) . . ?
N3 Rh2 Rh1 88.3(5) . . ?
N9 Rh2 N7 90.3(9) . . ?
N9 Rh2 N5 90.2(10) . . ?
N7 Rh2 N5 175.7(9) . . ?
N3 Rh2 N5 90.4(8) . . ?
N9 Rh2 N3 177.1(9) . . ?
N7 Rh2 N3 88.8(8) . . ?
C77 Re1 N15 171.2(12) . . ?
C76 Re1 N15 99.4(16) . . ?
C75 Re1 N15 97.3(11) . . ?
N15 Re1 N14 75.8(11) . . ?
C77 Re1 N14 98.8(15) . . ?
C76 Re1 N14 175.1(16) . . ?
C75 Re1 N14 92.4(10) . . ?
N15 Re1 N10 80.2(8) . . ?
N14 Re1 N10 86.2(8) . . ?
C77 Re1 N10 92.6(10) . . ?
C76 Re1 N10 92.6(11) . . ?
C75 Re1 N10 177.4(10) . . ?
C77 Re1 C76 85.9(19) . . ?
C77 Re1 C75 89.8(12) . . ?
C76 Re1 C75 88.6(13) . . ?
C90 Re2 N17 172.9(13) . . ?
C89 Re2 N17 100.8(17) . . ?
C88 Re2 N17 95.9(11) . . ?
N17 Re2 N16 76.4(11) . . ?
N11 Re2 N16 83.4(8) . . ?
C90 Re2 N16 97.6(13) . . ?
C89 Re2 N16 176.1(15) . . ?
C88 Re2 N16 93.5(9) . . ?
N17 Re2 N11 82.8(8) . . ?
C90 Re2 N11 93.0(12) . . ?
C89 Re2 N11 93.6(13) . . ?
C88 Re2 N11 176.9(10) . . ?
C90 Re2 C89 85.0(18) . . ?
C90 Re2 C88 88.0(13) . . ?
C89 Re2 C88 89.4(13) . . ?
C103 Re3 N19 171.4(19) . . ?
C102 Re3 N19 102.0(18) . . ?
C101 Re3 N19 94.9(18) . . ?
N19 Re3 N18 77.7(12) . . ?
N12 Re3 N18 83.9(11) . . ?
C103 Re3 N18 94.5(19) . . ?
C102 Re3 N18 175.6(17) . . ?
C101 Re3 N18 96(2) . . ?
N19 Re3 N12 81.5(8) . . ?
C103 Re3 N12 94.2(16) . . ?
C102 Re3 N12 91.7(16) . . ?
C101 Re3 N12 176.4(18) . . ?
C102 Re3 C103 85(2) . . ?
C103 Re3 C101 89(2) . . ?
C102 Re3 C101 89(2) . . ?
C116 Re4A N21 100(3) . . ?
C115 Re4A N21 171(4) . . ?
C114 Re4A N21 96(5) . . ?
N21 Re4A N20 73.9(9) . . ?
C116 Re4A N20 165(4) . . ?
C115 Re4A N20 99(3) . . ?
C114 Re4A N20 100(3) . . ?
N21 Re4A N13A 80(3) . . ?
N20 Re4A N13A 79(2) . . ?
C116 Re4A N13A 86(3) . . ?
C115 Re4A N13A 95(4) . . ?
C114 Re4A N13A 175(4) . . ?
C116 Re4A C115 87(2) . . ?
C114 Re4A C115 89(3) . . ?
C116 Re4A C114 94(3) . . ?
N30 Re4B N31 72.6(8) . . ?
C216 Re4B N31 95.3(17) . . ?
C215 Re4B N31 176.3(18) . . ?
C214 Re4B N31 93(2) . . ?
C216 Re4B N30 165.9(17) . . ?
C215 Re4B N30 105.4(17) . . ?
C214 Re4B N30 92(2) . . ?
N31 Re4B N13B 82.0(12) . . ?
N30 Re4B N13B 80.4(12) . . ?
C216 Re4B N13B 90.8(16) . . ?
C215 Re4B N13B 94.7(17) . . ?
C214 Re4B N13B 171.7(17) . . ?
C216 Re4B C215 86(2) . . ?
C214 Re4B C215 90(2) . . ?
C216 Re4B C214 96(2) . . ?
F5 P1 F6 90.7(9) . . ?
F6 P1 F4 89.8(9) . . ?
F5 P1 F4 90.3(9) . . ?
F6 P1 F3 90.3(9) . . ?
F5 P1 F3 90.2(9) . . ?
F4 P1 F3 179.5(13) . . ?
F1 P1 F3 89.6(9) . . ?
F6 P1 F2 89.2(9) . . ?
F5 P1 F2 179.6(13) . . ?
F4 P1 F2 90.1(9) . . ?
F3 P1 F2 89.4(9) . . ?
F1 P1 F2 90.0(9) . . ?
F6 P1 F1 179.2(12) . . ?
F5 P1 F1 90.1(9) . . ?
F4 P1 F1 90.3(9) . . ?
F10 P2 F9 179(5) . . ?
F9 P2 F8 87.9(19) . . ?
F11 P2 F8 178(2) . . ?
F10 P2 F8 91.3(19) . . ?
F9 P2 F7 87.5(19) . . ?
F8 P2 F7 91.6(19) . . ?
F11 P2 F7 89.4(19) . . ?
F10 P2 F7 93(2) . . ?
F9 P2 F12 90.6(19) . . ?
F8 P2 F12 84.1(18) . . ?
F7 P2 F12 175(2) . . ?
F11 P2 F12 95(2) . . ?
F10 P2 F12 89.2(19) . . ?
F9 P2 F11 90.9(19) . . ?
F10 P2 F11 89.9(19) . . ?
F17 P3 F18 90.7(19) . . ?
F16 P3 F18 88.4(18) . . ?
F15 P3 F18 92.0(19) . . ?
F14 P3 F18 87.0(18) . . ?
F13 P3 F18 177(2) . . ?
F16 P3 F17 91.7(18) . . ?
F15 P3 F17 89.2(18) . . ?
F14 P3 F17 175(2) . . ?
F13 P3 F17 91.4(19) . . ?
F15 P3 F16 179(2) . . ?
F14 P3 F16 92.9(19) . . ?
F13 P3 F16 90.2(19) . . ?
F14 P3 F15 86.3(18) . . ?
F13 P3 F15 89.3(18) . . ?
F13 P3 F14 90.9(18) . . ?
F23 P4 F24 90.9(19) . . ?
F19 P4 F24 176(2) . . ?
F19 P4 F23 93.0(19) . . ?
F24 P4 F22 87.9(18) . . ?
F23 P4 F22 92.8(19) . . ?
F19 P4 F22 91.6(19) . . ?
F24 P4 F21 93.7(19) . . ?
F23 P4 F21 89.3(18) . . ?
F22 P4 F21 177(2) . . ?
F19 P4 F21 86.7(18) . . ?
F24 P4 F20 85.3(18) . . ?
F23 P4 F20 174(2) . . ?
F22 P4 F20 91.2(19) . . ?
F21 P4 F20 86.9(18) . . ?
F19 P4 F20 90.8(19) . . ?
F29 P5 F30 90.4 . . ?
F28 P5 F30 89.2 . . ?
F27 P5 F30 88.5 . . ?
F26 P5 F30 89.3 . . ?
F25 P5 F30 178.7(2) . . ?
F29 P5 F28 90.2 . . ?
F29 P5 F27 89.8 . . ?
F28 P5 F27 178.85(11) . . ?
F26 P5 F27 90.2 . . ?
F25 P5 F27 91.8 . . ?
F29 P5 F26 179.7(4) . . ?
F28 P5 F26 89.8 . . ?
F25 P5 F26 89.4 . . ?
F29 P5 F25 90.9 . . ?
F28 P5 F25 90.5 . . ?
C1 N1 Rh1 179(4) . . ?
C9 N2 Rh1 119.2(12) . . ?
C3 N2 Rh1 117.6(13) . . ?
C3 N2 C9 120.8(16) . . ?
C3 N3 Rh2 118.3(15) . . ?
C15 N3 Rh2 117.3(13) . . ?
C3 N3 C15 124(2) . . ?
C27 N4 Rh1 118.3(16) . . ?
C21 N4 Rh1 114(2) . . ?
C21 N4 C27 124(2) . . ?
C33 N5 Rh2 118.5(19) . . ?
C21 N5 Rh2 117.9(19) . . ?
C21 N5 C33 123(2) . . ?
C45 N6 Rh1 116.9(15) . . ?
C39 N6 Rh1 119.0(15) . . ?
C39 N6 C45 123(2) . . ?
C51 N7 Rh2 120.3(15) . . ?
C39 N7 Rh2 118.3(17) . . ?
C39 N7 C51 121(2) . . ?
C63 N8 Rh1 112(2) . . ?
C57 N8 Rh1 119.9(19) . . ?
C57 N8 C63 127(2) . . ?
C69 N9 Rh2 117.3(19) . . ?
C57 N9 Rh2 122(2) . . ?
C57 N9 C69 120(3) . . ?
C7 N10 Re1 118.7(17) . . ?
C6 N10 Re1 120.0(17) . . ?
C6 N10 C7 121(2) . . ?
C25 N11 Re2 122.8(17) . . ?
C24 N11 Re2 119.3(14) . . ?
C25 N11 C24 118(2) . . ?
C43 N12 Re3 120(2) . . ?
C42 N12 Re3 125(2) . . ?
C42 N12 C43 115(3) . . ?
C61A N13A Re4A 126(4) . . ?
C60A N13A Re4A 118(4) . . ?
C61A N13A C60A 117(3) . . ?
C61B N13B Re4B 125(2) . . ?
C60B N13B Re4B 121(2) . . ?
C60B N13B C61B 114(3) . . ?
C82 N14 Re1 112.9(19) . . ?
C78 N14 Re1 128(2) . . ?
C78 N14 C82 119(2) . . ?
C87 N15 Re1 125(2) . . ?
C83 N15 Re1 118(2) . . ?
C87 N15 C83 116(3) . . ?
C95 N16 Re2 112.3(19) . . ?
C91 N16 Re2 129(2) . . ?
C91 N16 C95 119(3) . . ?
C96 N17 Re2 119(2) . . ?
C100 N17 Re2 124(2) . . ?
C100 N17 C96 117(3) . . ?
C108 N18 Re3 112(2) . . ?
C104 N18 Re3 127(3) . . ?
C104 N18 C108 121(3) . . ?
C113 N19 Re3 127(2) . . ?
C109 N19 Re3 115(2) . . ?
C113 N19 C109 118(3) . . ?
C121 N20 Re4A 119.6(14) . . ?
C117 N20 Re4A 115(2) . . ?
C117 N20 C121 126(2) . . ?
C126 N21 Re4A 116(2) . . ?
C122 N21 Re4A 119.6(15) . . ?
C126 N21 C122 124(2) . . ?
C221 N30 Re4B 121.1(12) . . ?
C217 N30 Re4B 113.2(19) . . ?
C217 N30 C221 125.7(18) . . ?
C226 N31 Re4B 115.4(19) . . ?
C222 N31 Re4B 120.4(12) . . ?
C226 N31 C222 123.9(18) . . ?
C510 N510 F18 122(3) . 3_545 ?
P3 F18 N510 156(4) . 3 ?
N1 C1 C2 175(7) . . ?
H2B C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N3 C3 N2 124(2) . . ?
N3 C3 C4 118.8(19) . . ?
N2 C3 C4 117.3(18) . . ?
C8 C4 C5 119.0(19) . . ?
C8 C4 C3 125(2) . . ?
C5 C4 C3 116(2) . . ?
C6 C5 H5 122.7 . . ?
C4 C5 H5 122.7 . . ?
C6 C5 C4 115(2) . . ?
N10 C6 H6 116.9 . . ?
C5 C6 H6 116.9 . . ?
N10 C6 C5 126(3) . . ?
N10 C7 H7 121.8 . . ?
C8 C7 H7 121.8 . . ?
N10 C7 C8 116(3) . . ?
C7 C8 H8 118.9 . . ?
C4 C8 H8 118.9 . . ?
C4 C8 C7 122(2) . . ?
C14 C9 N2 122.3(18) . . ?
C10 C9 N2 118.3(17) . . ?
C10 C9 C14 119.4(17) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.9(18) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(19) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.9(19) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(18) . . ?
C9 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C9 119.5(18) . . ?
C16 C15 N3 123.1(18) . . ?
N3 C15 C20 118(2) . . ?
C16 C15 C20 118.1(16) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.5(17) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.8(18) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(18) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(19) . . ?
C19 C20 H20 120 . . ?
C15 C20 H20 120 . . ?
C15 C20 C19 120.0(19) . . ?
N5 C21 N4 127(3) . . ?
N5 C21 C22 124(3) . . ?
N4 C21 C22 109(3) . . ?
C23 C22 C26 119(2) . . ?
C26 C22 C21 119(2) . . ?
C23 C22 C21 119(2) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 119(2) . . ?
N11 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
N11 C24 C23 122(2) . . ?
N11 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
N11 C25 C26 123(2) . . ?
C25 C26 H26 121.1 . . ?
C22 C26 H26 121.1 . . ?
C22 C26 C25 118(2) . . ?
C32 C27 N4 118(2) . . ?
C28 C27 N4 122.3(19) . . ?
C28 C27 C32 119.6(19) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(18) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(19) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.8(19) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(18) . . ?
C31 C32 H32 120.2 . . ?
C27 C32 H32 120.2 . . ?
C27 C32 C31 119.6(18) . . ?
C38 C33 N5 121(2) . . ?
C34 C33 N5 119.2(19) . . ?
C34 C33 C38 119.5(18) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.6(19) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119(2) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C37 C36 C35 123(2) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
C36 C37 C38 118(2) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121(2) . . ?
N6 C39 N7 124(2) . . ?
N7 C39 C40 116(2) . . ?
N6 C39 C40 120(2) . . ?
C44 C40 C41 115(3) . . ?
C44 C40 C39 121(2) . . ?
C41 C40 C39 124(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121(3) . . ?
N12 C42 H42 116.4 . . ?
C41 C42 H42 116.4 . . ?
N12 C42 C41 127(3) . . ?
N12 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
N12 C43 C44 122(3) . . ?
C43 C44 H44 120.4 . . ?
C40 C44 H44 120.4 . . ?
C40 C44 C43 119(3) . . ?
C50 C45 N6 120.8(19) . . ?
C46 C45 N6 120.1(19) . . ?
C46 C45 C50 119.0(17) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.7(18) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(19) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.9(19) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 120(2) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.4(19) . . ?
C52 C51 N7 123(2) . . ?
N7 C51 C56 121(2) . . ?
C52 C51 C56 116.0(18) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 122(2) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 120(2) . . ?
C55 C54 H54 120 . . ?
C53 C54 H54 120 . . ?
C55 C54 C53 120(2) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120(2) . . ?
C55 C56 H56 118.9 . . ?
C51 C56 H56 118.9 . . ?
C55 C56 C51 122.1(19) . . ?
N9 C57 N8 121(3) . . ?
N9 C57 C58B 120(2) . . ?
N8 C57 C58B 118(2) . . ?
N9 C57 C58A 138(3) . . ?
N8 C57 C58A 100(2) . . ?
C62A C58A C59A 118(3) . . ?
C62A C58A C57 130(5) . . ?
C59A C58A C57 113(5) . . ?
C62B C58B C59B 116(3) . . ?
C62B C58B C57 120(2) . . ?
C59B C58B C57 124(2) . . ?
C60A C59A H59A 120.8 . . ?
C58A C59A H59A 120.8 . . ?
C60A C59A C58A 118(3) . . ?
C60B C59B H59B 120.7 . . ?
C58B C59B H59B 120.7 . . ?
C60B C59B C58B 119(2) . . ?
C59A C60A N13A 124(3) . . ?
N13A C60A H60A 117.8 . . ?
C59A C60A H60A 117.8 . . ?
C59B C60B N13B 126(3) . . ?
N13B C60B H60B 116.9 . . ?
C59B C60B H60B 116.9 . . ?
C62A C61A N13A 125(3) . . ?
N13A C61A H61A 117.7 . . ?
C62A C61A H61A 116 . . ?
C62B C61B N13B 125(3) . . ?
N13B C61B H61B 117.6 . . ?
C62B C61B H61B 117.6 . . ?
C61A C62A H62A 122 . . ?
C58A C62A H62A 120.9 . . ?
C61A C62A C58A 118(3) . . ?
C61B C62B H62B 120 . . ?
C58B C62B H62B 120 . . ?
C61B C62B C58B 120(3) . . ?
C68 C63 N8 117(2) . . ?
C64 C63 N8 123(2) . . ?
C64 C63 C68 120(2) . . ?
C65 C64 H64 120.9 . . ?
C63 C64 H64 120.9 . . ?
C63 C64 C65 118(2) . . ?
C66 C65 H65 120.6 . . ?
C64 C65 H65 120.6 . . ?
C66 C65 C64 119(2) . . ?
C67 C66 H66 118 . . ?
C65 C66 H66 118 . . ?
C65 C66 C67 124(2) . . ?
C68 C67 H67 121.2 . . ?
C66 C67 H67 121.2 . . ?
C66 C67 C68 118(2) . . ?
C67 C68 H68 119.5 . . ?
C63 C68 H68 119.5 . . ?
C67 C68 C63 121(2) . . ?
C74 C69 N9 117(2) . . ?
C70 C69 N9 123(3) . . ?
C70 C69 C74 119(2) . . ?
C71 C70 H70 119.4 . . ?
C69 C70 H70 119.4 . . ?
C69 C70 C71 121(2) . . ?
C72 C71 H71 120.9 . . ?
C70 C71 H71 120.9 . . ?
C72 C71 C70 118(2) . . ?
C73 C72 H72 119 . . ?
C71 C72 H72 119 . . ?
C71 C72 C73 122(2) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 121(2) . . ?
C73 C74 H74 120.3 . . ?
C69 C74 H74 120.3 . . ?
C73 C74 C69 119(2) . . ?
O1 C75 Re1 179(3) . . ?
O2 C76 Re1 175(3) . . ?
O3 C77 Re1 171(3) . . ?
N14 C78 H78 118.4 . . ?
C79 C78 H78 118.4 . . ?
N14 C78 C79 123(3) . . ?
C80 C79 H79 121.1 . . ?
C78 C79 H79 121.1 . . ?
C78 C79 C80 118(3) . . ?
C81 C80 H80 118.2 . . ?
C79 C80 H80 118.2 . . ?
C81 C80 C79 124(3) . . ?
C82 C81 H81 122.1 . . ?
C80 C81 H81 122.1 . . ?
C80 C81 C82 116(3) . . ?
N14 C82 C83 118(3) . . ?
C81 C82 C83 122(3) . . ?
N14 C82 C81 120(3) . . ?
C84 C83 N15 124(3) . . ?
N15 C83 C82 114(3) . . ?
C84 C83 C82 122(3) . . ?
C85 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
C85 C84 C83 120(4) . . ?
C86 C85 H85 118.4 . . ?
C84 C85 H85 118.4 . . ?
C84 C85 C86 123(3) . . ?
C87 C86 H86 124.5 . . ?
C85 C86 H86 124.5 . . ?
C85 C86 C87 111(3) . . ?
N15 C87 H87 117.2 . . ?
C86 C87 H87 117.2 . . ?
N15 C87 C86 126(3) . . ?
O4 C88 Re2 173(2) . . ?
O5 C89 Re2 173(5) . . ?
O6 C90 Re2 176(3) . . ?
N16 C91 H91 116.9 . . ?
C92 C91 H91 116.9 . . ?
N16 C91 C92 126(3) . . ?
C93 C92 H92 122.7 . . ?
C91 C92 H92 122.7 . . ?
C91 C92 C93 115(3) . . ?
C94 C93 H93 117.6 . . ?
C92 C93 H93 117.6 . . ?
C94 C93 C92 125(3) . . ?
C95 C94 H94 121.1 . . ?
C93 C94 H94 121.1 . . ?
C93 C94 C95 118(4) . . ?
N16 C95 C96 119(3) . . ?
C94 C95 C96 124(3) . . ?
N16 C95 C94 118(3) . . ?
C97 C96 N17 124(3) . . ?
N17 C96 C95 113(3) . . ?
C97 C96 C95 122(3) . . ?
C98 C97 H97 120 . . ?
C96 C97 H97 120 . . ?
C98 C97 C96 120(4) . . ?
C99 C98 H98 118.9 . . ?
C97 C98 H98 118.9 . . ?
C97 C98 C99 122(3) . . ?
C98 C99 H99 124.1 . . ?
C100 C99 H99 124.1 . . ?
C98 C99 C100 112(3) . . ?
N17 C100 H100 117.6 . . ?
C99 C100 H100 117.6 . . ?
N17 C100 C99 125(3) . . ?
O7 C101 Re3 173(6) . . ?
O8 C102 Re3 174(5) . . ?
O9 C103 Re3 174(5) . . ?
N18 C104 H104 117 . . ?
C105 C104 H104 117 . . ?
N18 C104 C105 126(4) . . ?
C106 C105 H105 123.3 . . ?
C104 C105 H105 123.3 . . ?
C104 C105 C106 113(4) . . ?
C107 C106 H106 117.2 . . ?
C105 C106 H106 117.2 . . ?
C107 C106 C105 126(4) . . ?
C108 C107 H107 121.1 . . ?
C106 C107 H107 121.1 . . ?
C106 C107 C108 118(4) . . ?
N18 C108 C109 118(3) . . ?
C107 C108 C109 126(4) . . ?
N18 C108 C107 116(3) . . ?
C110 C109 N19 122(3) . . ?
N19 C109 C108 114(3) . . ?
C110 C109 C108 123(3) . . ?
C111 C110 H110 119.5 . . ?
C109 C110 H110 119.5 . . ?
C111 C110 C109 121(4) . . ?
C112 C111 H111 118.5 . . ?
C110 C111 H111 118.5 . . ?
C110 C111 C112 123(3) . . ?
C113 C112 H112 124.4 . . ?
C111 C112 H112 124.4 . . ?
C111 C112 C113 111(3) . . ?
N19 C113 H113 117.6 . . ?
C112 C113 H113 117.6 . . ?
N19 C113 C112 125(3) . . ?
O10 C114 Re4A 169(6) . . ?
O11 C115 Re4A 172(6) . . ?
O12 C116 Re4A 168(6) . . ?
N20 C117 H117 114.8 . . ?
C118 C117 H117 114.8 . . ?
N20 C117 C118 130(3) . . ?
C119 C118 H118 120 . . ?
C117 C118 H118 121.3 . . ?
C117 C118 C119 117(2) . . ?
C120 C119 H119 123.4 . . ?
C118 C119 H119 123.4 . . ?
C118 C119 C120 113(3) . . ?
C121 C120 H120 116 . . ?
C119 C120 H120 116 . . ?
C119 C120 C121 128(2) . . ?
N20 C121 C122 113.1(17) . . ?
N20 C121 C120 105.3(19) . . ?
C122 C121 C120 142(2) . . ?
N21 C122 C123 108(2) . . ?
C121 C122 C123 138(3) . . ?
N21 C122 C121 113.4(17) . . ?
C124 C123 H123 116.6 . . ?
C122 C123 H123 116.6 . . ?
C124 C123 C122 127(3) . . ?
C125 C124 H124 122.4 . . ?
C123 C124 H124 122.4 . . ?
C123 C124 C125 115(3) . . ?
C126 C125 H125 121.4 . . ?
C124 C125 H125 121.4 . . ?
C126 C125 C124 117(2) . . ?
N21 C126 H126 116 . . ?
C125 C126 H126 116 . . ?
N21 C126 C125 128(3) . . ?
O20 C214 Re4B 173(5) . . ?
O21 C215 Re4B 169(4) . . ?
O22 C216 Re4B 167(4) . . ?
N30 C217 H217 117.3 . . ?
C218 C217 H217 117.3 . . ?
N30 C217 C218 125(2) . . ?
C219 C218 H218 122 . . ?
C217 C218 H218 122 . . ?
C217 C218 C219 116(2) . . ?
C220 C219 H219 120.3 . . ?
C218 C219 H219 120.3 . . ?
C220 C219 C218 119(3) . . ?
C221 C220 H220 118.4 . . ?
C219 C220 H220 118.4 . . ?
C219 C220 C221 123(2) . . ?
N30 C221 C222 113.0(15) . . ?
N30 C221 C220 108.7(17) . . ?
C222 C221 C220 138(2) . . ?
N31 C222 C223 107.0(16) . . ?
C221 C222 C223 140(2) . . ?
N31 C222 C221 112.7(15) . . ?
C224 C223 H223 116.6 . . ?
C222 C223 H223 116.6 . . ?
C224 C223 C222 127(2) . . ?
C225 C224 H224 121.3 . . ?
C223 C224 H224 121.3 . . ?
C223 C224 C225 117(3) . . ?
C226 C225 H225 122.7 . . ?
C224 C225 H225 122.7 . . ?
C226 C225 C224 114.6(19) . . ?
N31 C226 H226 115.1 . . ?
C225 C226 H226 115.1 . . ?
N31 C226 C225 130(2) . . ?
N500 C500 C501 167(2) . . ?
H50B C501 H50C 110 . . ?
H50A C501 H50C 108 . . ?
C500 C501 H50C 111 . . ?
H50A C501 H50B 109.5 . . ?
C500 C501 H50B 109.5 . . ?
C500 C501 H50A 109.5 . . ?
N510 C510 C511 163.2 . . ?
H51B C511 H51C 109.5 . . ?
H51A C511 H51C 110 . . ?
C510 C511 H51C 109.5 . . ?
H51A C511 H51B 108 . . ?
C510 C511 H51B 109.5 . . ?
C510 C511 H51A 109.5 . . ?
N520 C520 C521 167(2) . . ?
H52B C521 H52C 109.5 . . ?
H52A C521 H52C 109.5 . . ?
C520 C521 H52C 111 . . ?
H52A C521 H52B 108 . . ?
C520 C521 H52B 109.5 . . ?
C520 C521 H52A 109.5 . . ?
N530 C530 C531 143 . . ?
H53B C531 H53C 109.5 . . ?
H53A C531 H53C 109.5 . . ?
C530 C531 H53C 109.5 . . ?
H53A C531 H53B 109.5 . . ?
C530 C531 H53B 109.5 . . ?
C530 C531 H53A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 Rh1 Rh2 N9 -15.3(9) . . . . ?
N8 Rh1 Rh2 N7 -105.7(8) . . . . ?
N8 Rh1 Rh2 N3 165.5(8) . . . . ?
N8 Rh1 Rh2 N5 75.0(9) . . . . ?
N6 Rh1 Rh2 N9 75.0(9) . . . . ?
N6 Rh1 Rh2 N7 -15.4(8) . . . . ?
N6 Rh1 Rh2 N3 -104.3(8) . . . . ?
N6 Rh1 Rh2 N5 165.3(8) . . . . ?
N4 Rh1 Rh2 N9 -105.5(10) . . . . ?
N4 Rh1 Rh2 N7 164.1(8) . . . . ?
N4 Rh1 Rh2 N3 75.3(8) . . . . ?
N4 Rh1 Rh2 N5 -15.2(9) . . . . ?
N2 Rh1 Rh2 N9 164.7(9) . . . . ?
N2 Rh1 Rh2 N7 74.3(8) . . . . ?
N2 Rh1 Rh2 N3 -14.5(8) . . . . ?
N2 Rh1 Rh2 N5 -105.0(8) . . . . ?
Rh2 Rh1 N8 C57 20.9(18) . . . . ?
Rh2 Rh1 N8 C63 -151.6(16) . . . . ?
N6 Rh1 N8 C57 -66(2) . . . . ?
N6 Rh1 N8 C63 121.4(17) . . . . ?
N4 Rh1 N8 C57 110(2) . . . . ?
N4 Rh1 N8 C63 -63.0(17) . . . . ?
N1 Rh1 N8 C57 -157(2) . . . . ?
N1 Rh1 N8 C63 31(2) . . . . ?
Rh2 Rh1 N6 C39 17.0(17) . . . . ?
Rh2 Rh1 N6 C45 -150.8(15) . . . . ?
N8 Rh1 N6 C39 100.4(19) . . . . ?
N8 Rh1 N6 C45 -67.4(16) . . . . ?
N2 Rh1 N6 C39 -71.1(18) . . . . ?
N2 Rh1 N6 C45 121.1(16) . . . . ?
N1 Rh1 N6 C39 -165(2) . . . . ?
N1 Rh1 N6 C45 27(2) . . . . ?
Rh2 Rh1 N4 C21 15.4(17) . . . . ?
Rh2 Rh1 N4 C27 -144.8(16) . . . . ?
N8 Rh1 N4 C21 -67.9(18) . . . . ?
N8 Rh1 N4 C27 131.8(17) . . . . ?
N2 Rh1 N4 C21 103.5(18) . . . . ?
N2 Rh1 N4 C27 -56.8(16) . . . . ?
N1 Rh1 N4 C21 -163(2) . . . . ?
N1 Rh1 N4 C27 37(2) . . . . ?
Rh2 Rh1 N2 C3 15.4(18) . . . . ?
Rh2 Rh1 N2 C9 -147.1(16) . . . . ?
N6 Rh1 N2 C3 102.4(19) . . . . ?
N6 Rh1 N2 C9 -60.1(17) . . . . ?
N4 Rh1 N2 C3 -73(2) . . . . ?
N4 Rh1 N2 C9 124.3(17) . . . . ?
N1 Rh1 N2 C3 -167(2) . . . . ?
N1 Rh1 N2 C9 31(2) . . . . ?
Rh1 Rh2 N9 C57 17(2) . . . . ?
Rh1 Rh2 N9 C69 -152.7(19) . . . . ?
N7 Rh2 N9 C57 105(2) . . . . ?
N7 Rh2 N9 C69 -65(2) . . . . ?
N5 Rh2 N9 C57 -71(2) . . . . ?
N5 Rh2 N9 C69 119(2) . . . . ?
Rh1 Rh2 N7 C39 19.4(19) . . . . ?
Rh1 Rh2 N7 C51 -156.9(19) . . . . ?
N9 Rh2 N7 C39 -69(2) . . . . ?
N9 Rh2 N7 C51 114(2) . . . . ?
N3 Rh2 N7 C39 108(2) . . . . ?
N3 Rh2 N7 C51 -68.5(19) . . . . ?
Rh1 Rh2 N5 C21 19.1(19) . . . . ?
Rh1 Rh2 N5 C33 -152.7(16) . . . . ?
N9 Rh2 N5 C21 108(2) . . . . ?
N9 Rh2 N5 C33 -63.8(17) . . . . ?
N3 Rh2 N5 C21 -69(2) . . . . ?
N3 Rh2 N5 C33 119.1(16) . . . . ?
Rh1 Rh2 N3 C3 18.2(19) . . . . ?
Rh1 Rh2 N3 C15 -151.2(17) . . . . ?
N7 Rh2 N3 C3 -69(2) . . . . ?
N7 Rh2 N3 C15 121.2(18) . . . . ?
N5 Rh2 N3 C3 106(2) . . . . ?
N5 Rh2 N3 C15 -63.0(18) . . . . ?
N14 Re1 N15 C87 178(2) . . . . ?
N14 Re1 N15 C83 8.5(15) . . . . ?
N10 Re1 N15 C87 90(2) . . . . ?
N10 Re1 N15 C83 -80.0(16) . . . . ?
C76 Re1 N15 C87 -1(2) . . . . ?
C76 Re1 N15 C83 -171.1(17) . . . . ?
C75 Re1 N15 C87 -91(2) . . . . ?
C75 Re1 N15 C83 99.1(18) . . . . ?
N15 Re1 N14 C78 173.3(19) . . . . ?
N15 Re1 N14 C82 -3.7(17) . . . . ?
N10 Re1 N14 C78 -105.8(18) . . . . ?
N10 Re1 N14 C82 77.2(18) . . . . ?
C77 Re1 N14 C78 -13.8(19) . . . . ?
C77 Re1 N14 C82 169.2(18) . . . . ?
C75 Re1 N14 C78 76.4(19) . . . . ?
C75 Re1 N14 C82 -100.6(19) . . . . ?
N15 Re1 N10 C6 -59(2) . . . . ?
N15 Re1 N10 C7 118.0(19) . . . . ?
N14 Re1 N10 C6 -135(2) . . . . ?
N14 Re1 N10 C7 41.8(19) . . . . ?
C77 Re1 N10 C6 126(2) . . . . ?
C77 Re1 N10 C7 -57(2) . . . . ?
C76 Re1 N10 C6 40(3) . . . . ?
C76 Re1 N10 C7 -143(2) . . . . ?
N16 Re2 N17 C100 179(2) . . . . ?
N16 Re2 N17 C96 5.9(15) . . . . ?
N11 Re2 N17 C100 95(2) . . . . ?
N11 Re2 N17 C96 -79.0(16) . . . . ?
C89 Re2 N17 C100 2(2) . . . . ?
C89 Re2 N17 C96 -171.3(18) . . . . ?
C88 Re2 N17 C100 -88(2) . . . . ?
C88 Re2 N17 C96 98.1(17) . . . . ?
N17 Re2 N16 C91 -178.8(18) . . . . ?
N17 Re2 N16 C95 -0.9(18) . . . . ?
N11 Re2 N16 C91 -94.7(18) . . . . ?
N11 Re2 N16 C95 83.2(18) . . . . ?
C90 Re2 N16 C91 -3(2) . . . . ?
C90 Re2 N16 C95 175(2) . . . . ?
C88 Re2 N16 C91 85.9(19) . . . . ?
C88 Re2 N16 C95 -96(2) . . . . ?
N17 Re2 N11 C25 125(3) . . . . ?
N17 Re2 N11 C24 -55(2) . . . . ?
N16 Re2 N11 C25 48(3) . . . . ?
N16 Re2 N11 C24 -132(2) . . . . ?
C90 Re2 N11 C25 -49(3) . . . . ?
C90 Re2 N11 C24 131(3) . . . . ?
C89 Re2 N11 C25 -134(3) . . . . ?
C89 Re2 N11 C24 46(3) . . . . ?
N18 Re3 N19 C113 -174(2) . . . . ?
N18 Re3 N19 C109 16.1(15) . . . . ?
N12 Re3 N19 C113 101(2) . . . . ?
N12 Re3 N19 C109 -69.5(15) . . . . ?
C102 Re3 N19 C113 11(3) . . . . ?
C102 Re3 N19 C109 -159(2) . . . . ?
C101 Re3 N19 C113 -79(3) . . . . ?
C101 Re3 N19 C109 111(2) . . . . ?
N19 Re3 N18 C104 174(3) . . . . ?
N19 Re3 N18 C108 -10(3) . . . . ?
N12 Re3 N18 C104 -104(2) . . . . ?
N12 Re3 N18 C108 73(3) . . . . ?
C103 Re3 N18 C104 -10(3) . . . . ?
C103 Re3 N18 C108 166(3) . . . . ?
C101 Re3 N18 C104 80(3) . . . . ?
C101 Re3 N18 C108 -104(3) . . . . ?
N19 Re3 N12 C42 -51(2) . . . . ?
N19 Re3 N12 C43 120(2) . . . . ?
N18 Re3 N12 C42 -129(3) . . . . ?
N18 Re3 N12 C43 42(2) . . . . ?
C103 Re3 N12 C42 137(3) . . . . ?
C103 Re3 N12 C43 -52(3) . . . . ?
C102 Re3 N12 C42 51(3) . . . . ?
C102 Re3 N12 C43 -138(3) . . . . ?
N20 Re4A N21 C126 -177(7) . . . . ?
N20 Re4A N21 C122 4(8) . . . . ?
N13A Re4A N21 C126 -95(6) . . . . ?
N13A Re4A N21 C122 86(7) . . . . ?
C116 Re4A N21 C126 -11(7) . . . . ?
C116 Re4A N21 C122 170(8) . . . . ?
C114 Re4A N21 C126 83(7) . . . . ?
C114 Re4A N21 C122 -95(8) . . . . ?
N21 Re4A N20 C117 179(2) . . . . ?
N21 Re4A N20 C121 0(7) . . . . ?
N13A Re4A N20 C117 97(2) . . . . ?
N13A Re4A N20 C121 -82(6) . . . . ?
C116 Re4A N20 C117 113(10) . . . . ?
C116 Re4A N20 C121 -67(13) . . . . ?
C115 Re4A N20 C117 4(4) . . . . ?
C115 Re4A N20 C121 -176(7) . . . . ?
C114 Re4A N20 C117 -87(4) . . . . ?
C114 Re4A N20 C121 93(7) . . . . ?
N21 Re4A N13A C61A 41(3) . . . . ?
N21 Re4A N13A C60A -140(3) . . . . ?
N20 Re4A N13A C61A 116(3) . . . . ?
N20 Re4A N13A C60A -64(3) . . . . ?
C116 Re4A N13A C61A -59(4) . . . . ?
C116 Re4A N13A C60A 120(4) . . . . ?
C115 Re4A N13A C61A -146(4) . . . . ?
C115 Re4A N13A C60A 34(4) . . . . ?
N30 Re4B N31 C226 -178(3) . . . . ?
N30 Re4B N31 C222 -3(3) . . . . ?
N13B Re4B N31 C226 -96(3) . . . . ?
N13B Re4B N31 C222 79(3) . . . . ?
C216 Re4B N31 C226 -6(3) . . . . ?
C216 Re4B N31 C222 169(3) . . . . ?
C214 Re4B N31 C226 91(3) . . . . ?
C214 Re4B N31 C222 -94(3) . . . . ?
N31 Re4B N30 C217 -179(3) . . . . ?
N31 Re4B N30 C221 3(3) . . . . ?
N13B Re4B N30 C217 97(2) . . . . ?
N13B Re4B N30 C221 -82(3) . . . . ?
C216 Re4B N30 C217 149(7) . . . . ?
C216 Re4B N30 C221 -29(9) . . . . ?
C215 Re4B N30 C217 5(3) . . . . ?
C215 Re4B N30 C221 -174(4) . . . . ?
C214 Re4B N30 C217 -86(3) . . . . ?
C214 Re4B N30 C221 96(4) . . . . ?
N31 Re4B N13B C60B -146.0(18) . . . . ?
N31 Re4B N13B C61B 34.4(18) . . . . ?
N30 Re4B N13B C60B -72.4(18) . . . . ?
N30 Re4B N13B C61B 108.0(18) . . . . ?
C216 Re4B N13B C60B 119(2) . . . . ?
C216 Re4B N13B C61B -61(2) . . . . ?
C215 Re4B N13B C60B 32(2) . . . . ?
C215 Re4B N13B C61B -147(2) . . . . ?
N31 Re4B C216 O22 152(24) . . . . ?
N13B Re4B C216 O22 -126(24) . . . . ?
C215 Re4B C216 O22 -31(24) . . . . ?
C214 Re4B C216 O22 59(24) . . . . ?
N30 Re4B C215 O21 -79(27) . . . . ?
N13B Re4B C215 O21 -160(27) . . . . ?
C216 Re4B C215 O21 109(27) . . . . ?
C214 Re4B C215 O21 13(27) . . . . ?
F17 P3 F18 N510 -18(10) . . . 3 ?
F16 P3 F18 N510 74(10) . . . 3 ?
F15 P3 F18 N510 -107(10) . . . 3 ?
F14 P3 F18 N510 167(10) . . . 3 ?
Rh1 N2 C9 C10 -70(2) . . . . ?
Rh1 N2 C9 C14 109(2) . . . . ?
C3 N2 C9 C10 128(2) . . . . ?
C3 N2 C9 C14 -52(3) . . . . ?
Rh1 N2 C3 N3 -6(3) . . . . ?
Rh1 N2 C3 C4 173.4(16) . . . . ?
C9 N2 C3 N3 157(2) . . . . ?
C9 N2 C3 C4 -24(3) . . . . ?
Rh2 N3 C3 N2 -11(4) . . . . ?
Rh2 N3 C3 C4 169.7(16) . . . . ?
C15 N3 C3 N2 157(2) . . . . ?
C15 N3 C3 C4 -22(4) . . . . ?
Rh2 N3 C15 C16 109.1(19) . . . . ?
Rh2 N3 C15 C20 -62(2) . . . . ?
C3 N3 C15 C16 -60(3) . . . . ?
C3 N3 C15 C20 129(3) . . . . ?
Rh1 N4 C27 C28 101.0(19) . . . . ?
Rh1 N4 C27 C32 -74(2) . . . . ?
C21 N4 C27 C28 -57(3) . . . . ?
C21 N4 C27 C32 128(2) . . . . ?
Rh1 N4 C21 N5 -5(3) . . . . ?
Rh1 N4 C21 C22 174.5(15) . . . . ?
C27 N4 C21 N5 154(3) . . . . ?
C27 N4 C21 C22 -27(3) . . . . ?
Rh2 N5 C33 C34 -57(2) . . . . ?
Rh2 N5 C33 C38 122(2) . . . . ?
C21 N5 C33 C34 131(2) . . . . ?
C21 N5 C33 C38 -49(4) . . . . ?
Rh2 N5 C21 N4 -12(4) . . . . ?
Rh2 N5 C21 C22 168.1(18) . . . . ?
C33 N5 C21 N4 159(2) . . . . ?
C33 N5 C21 C22 -20(4) . . . . ?
Rh1 N6 C45 C46 101.6(18) . . . . ?
Rh1 N6 C45 C50 -75(2) . . . . ?
C39 N6 C45 C46 -66(3) . . . . ?
C39 N6 C45 C50 118(3) . . . . ?
Rh1 N6 C39 N7 -7(3) . . . . ?
Rh1 N6 C39 C40 172.2(17) . . . . ?
C45 N6 C39 N7 160(2) . . . . ?
C45 N6 C39 C40 -21(3) . . . . ?
Rh2 N7 C51 C52 -61(3) . . . . ?
Rh2 N7 C51 C56 111(2) . . . . ?
C39 N7 C51 C52 123(3) . . . . ?
C39 N7 C51 C56 -66(3) . . . . ?
Rh2 N7 C39 N6 -12(3) . . . . ?
Rh2 N7 C39 C40 169.2(16) . . . . ?
C51 N7 C39 N6 164(2) . . . . ?
C51 N7 C39 C40 -15(3) . . . . ?
Rh1 N8 C63 C64 -64(3) . . . . ?
Rh1 N8 C63 C68 112(3) . . . . ?
C57 N8 C63 C64 124(3) . . . . ?
C57 N8 C63 C68 -59(4) . . . . ?
Rh1 N8 C57 N9 -15(4) . . . . ?
Rh1 N8 C57 C58A 176(2) . . . . ?
Rh1 N8 C57 C58B 175.5(16) . . . . ?
C63 N8 C57 N9 157(3) . . . . ?
C63 N8 C57 C58A -13(4) . . . . ?
C63 N8 C57 C58B -13(4) . . . . ?
Rh2 N9 C69 C70 -55(3) . . . . ?
Rh2 N9 C69 C74 115(2) . . . . ?
C57 N9 C69 C70 135(3) . . . . ?
C57 N9 C69 C74 -55(4) . . . . ?
Rh2 N9 C57 N8 -5(4) . . . . ?
Rh2 N9 C57 C58A 160(3) . . . . ?
Rh2 N9 C57 C58B 164.9(16) . . . . ?
C69 N9 C57 N8 165(2) . . . . ?
C69 N9 C57 C58A -31(5) . . . . ?
C69 N9 C57 C58B -25(4) . . . . ?
Re1 N10 C7 C8 -172.8(15) . . . . ?
C6 N10 C7 C8 4(4) . . . . ?
Re1 N10 C6 C5 170(2) . . . . ?
C7 N10 C6 C5 -7(4) . . . . ?
Re2 N11 C25 C26 -174(2) . . . . ?
C24 N11 C25 C26 6(5) . . . . ?
Re2 N11 C24 C23 173(2) . . . . ?
C25 N11 C24 C23 -7(5) . . . . ?
Re3 N12 C43 C44 -174(2) . . . . ?
C42 N12 C43 C44 -1(4) . . . . ?
Re3 N12 C42 C41 173(2) . . . . ?
C43 N12 C42 C41 1(4) . . . . ?
Re4A N13A C61A C62A 180(3) . . . . ?
C60A N13A C61A C62A 0(4) . . . . ?
Re4A N13A C60A C59A -178(2) . . . . ?
C61A N13A C60A C59A 1(4) . . . . ?
Re4B N13B C61B C62B -175(2) . . . . ?
C60B N13B C61B C62B 6(3) . . . . ?
Re4B N13B C60B C59B 174.7(18) . . . . ?
C61B N13B C60B C59B -6(3) . . . . ?
Re1 N14 C82 C81 177(2) . . . . ?
Re1 N14 C82 C83 -1(3) . . . . ?
C78 N14 C82 C81 0(4) . . . . ?
C78 N14 C82 C83 -178(2) . . . . ?
Re1 N14 C78 C79 -175.1(17) . . . . ?
C82 N14 C78 C79 2(2) . . . . ?
Re1 N15 C87 C86 -166(3) . . . . ?
C83 N15 C87 C86 4(4) . . . . ?
Re1 N15 C83 C84 168.7(18) . . . . ?
Re1 N15 C83 C82 -11(2) . . . . ?
C87 N15 C83 C84 -2(2) . . . . ?
C87 N15 C83 C82 178(3) . . . . ?
Re2 N16 C95 C94 179(2) . . . . ?
Re2 N16 C95 C96 -4(3) . . . . ?
C91 N16 C95 C94 -3(4) . . . . ?
C91 N16 C95 C96 174(2) . . . . ?
Re2 N16 C91 C92 179.7(18) . . . . ?
C95 N16 C91 C92 2(2) . . . . ?
Re2 N17 C96 C97 173.9(17) . . . . ?
Re2 N17 C96 C95 -10(2) . . . . ?
C100 N17 C96 C97 0(2) . . . . ?
C100 N17 C96 C95 176(2) . . . . ?
Re2 N17 C100 C99 -175(2) . . . . ?
C96 N17 C100 C99 -1(4) . . . . ?
Re3 N18 C108 C107 -173(3) . . . . ?
Re3 N18 C108 C109 3(4) . . . . ?
C104 N18 C108 C107 3(5) . . . . ?
C104 N18 C108 C109 180(3) . . . . ?
Re3 N18 C104 C105 174(3) . . . . ?
C108 N18 C104 C105 -1(3) . . . . ?
Re3 N19 C113 C112 -170(2) . . . . ?
C109 N19 C113 C112 0(4) . . . . ?
Re3 N19 C109 C110 171.2(16) . . . . ?
Re3 N19 C109 C108 -19(3) . . . . ?
C113 N19 C109 C110 0(2) . . . . ?
C113 N19 C109 C108 170(3) . . . . ?
Re4A N20 C121 C122 -3(9) . . . . ?
Re4A N20 C121 C120 180(6) . . . . ?
C117 N20 C121 C122 178(4) . . . . ?
C117 N20 C121 C120 0(7) . . . . ?
Re4A N20 C117 C118 179(5) . . . . ?
C121 N20 C117 C118 -2(4) . . . . ?
Re4A N21 C126 C125 -177(8) . . . . ?
C122 N21 C126 C125 2(14) . . . . ?
Re4A N21 C122 C121 -6(10) . . . . ?
Re4A N21 C122 C123 178(6) . . . . ?
C126 N21 C122 C121 175(8) . . . . ?
C126 N21 C122 C123 -1(11) . . . . ?
Re4B N30 C221 C222 -2(5) . . . . ?
Re4B N30 C221 C220 175(3) . . . . ?
C217 N30 C221 C222 179(4) . . . . ?
C217 N30 C221 C220 -3(5) . . . . ?
Re4B N30 C217 C218 -175(3) . . . . ?
C221 N30 C217 C218 3(3) . . . . ?
Re4B N31 C226 C225 172(4) . . . . ?
C222 N31 C226 C225 -3(6) . . . . ?
Re4B N31 C222 C221 3(4) . . . . ?
Re4B N31 C222 C223 -173(3) . . . . ?
C226 N31 C222 C221 178(5) . . . . ?
C226 N31 C222 C223 2(3) . . . . ?
C5 C4 C8 C7 -5(3) . . . . ?
C3 C4 C8 C7 175(2) . . . . ?
C8 C4 C5 C6 3(3) . . . . ?
C3 C4 C5 C6 -177(2) . . . . ?
C8 C4 C3 N3 129(3) . . . . ?
C8 C4 C3 N2 -50(3) . . . . ?
C5 C4 C3 N3 -51(3) . . . . ?
C5 C4 C3 N2 130(2) . . . . ?
C4 C5 C6 N10 3(4) . . . . ?
N10 C7 C8 C4 1(3) . . . . ?
N2 C9 C14 C13 -178(2) . . . . ?
C10 C9 C14 C13 2(3) . . . . ?
N2 C9 C10 C11 179(2) . . . . ?
C14 C9 C10 C11 -1.3(19) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C10 C11 C12 C13 6(4) . . . . ?
C11 C12 C13 C14 -5(4) . . . . ?
C12 C13 C14 C9 1(4) . . . . ?
N3 C15 C20 C19 172(2) . . . . ?
C16 C15 C20 C19 0(3) . . . . ?
N3 C15 C16 C17 -171(2) . . . . ?
C20 C15 C16 C17 1(2) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C16 C17 C18 C19 2(4) . . . . ?
C17 C18 C19 C20 -1(5) . . . . ?
C18 C19 C20 C15 0(5) . . . . ?
C23 C22 C26 C25 10(5) . . . . ?
C21 C22 C26 C25 174(3) . . . . ?
C26 C22 C23 C24 -11(5) . . . . ?
C21 C22 C23 C24 -175(3) . . . . ?
C26 C22 C21 N5 -49(4) . . . . ?
C26 C22 C21 N4 131(3) . . . . ?
C23 C22 C21 N5 115(3) . . . . ?
C23 C22 C21 N4 -65(3) . . . . ?
C22 C23 C24 N11 9(5) . . . . ?
N11 C25 C26 C22 -8(5) . . . . ?
N4 C27 C32 C31 172(2) . . . . ?
C28 C27 C32 C31 -2(3) . . . . ?
N4 C27 C28 C29 -174(2) . . . . ?
C32 C27 C28 C29 1.1(19) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C28 C29 C30 C31 -2(3) . . . . ?
C29 C30 C31 C32 1(4) . . . . ?
C30 C31 C32 C27 2(4) . . . . ?
N5 C33 C38 C37 -177(3) . . . . ?
C34 C33 C38 C37 2(4) . . . . ?
N5 C33 C34 C35 179(2) . . . . ?
C38 C33 C34 C35 -1(2) . . . . ?
C33 C34 C35 C36 -2(2) . . . . ?
C34 C35 C36 C37 4(4) . . . . ?
C35 C36 C37 C38 -3(5) . . . . ?
C36 C37 C38 C33 0(5) . . . . ?
C41 C40 C44 C43 -5(4) . . . . ?
C39 C40 C44 C43 177(2) . . . . ?
C44 C40 C41 C42 5(4) . . . . ?
C39 C40 C41 C42 -177(2) . . . . ?
C44 C40 C39 N6 114(3) . . . . ?
C44 C40 C39 N7 -67(3) . . . . ?
C41 C40 C39 N6 -64(3) . . . . ?
C41 C40 C39 N7 115(3) . . . . ?
C40 C41 C42 N12 -3(4) . . . . ?
N12 C43 C44 C40 4(5) . . . . ?
N6 C45 C50 C49 175(2) . . . . ?
C46 C45 C50 C49 -1(3) . . . . ?
N6 C45 C46 C47 -175(2) . . . . ?
C50 C45 C46 C47 1.6(19) . . . . ?
C45 C46 C47 C48 1(2) . . . . ?
C46 C47 C48 C49 -3(4) . . . . ?
C47 C48 C49 C50 4(4) . . . . ?
C48 C49 C50 C45 -1(4) . . . . ?
N7 C51 C56 C55 -172(2) . . . . ?
C52 C51 C56 C55 0(3) . . . . ?
N7 C51 C52 C53 172(2) . . . . ?
C56 C51 C52 C53 0(2) . . . . ?
C51 C52 C53 C54 1(2) . . . . ?
C52 C53 C54 C55 -2(4) . . . . ?
C53 C54 C55 C56 2(5) . . . . ?
C54 C55 C56 C51 -1(4) . . . . ?
N9 C57 C58B C62B 130(3) . . . . ?
N9 C57 C58B C59B -54(3) . . . . ?
N8 C57 C58B C62B -59(3) . . . . ?
N8 C57 C58B C59B 116(2) . . . . ?
C58A C57 C58B C62B -61(9) . . . . ?
C58A C57 C58B C59B 115(9) . . . . ?
C59A C58A C62A C61A 2(4) . . . . ?
C57 C58A C62A C61A -176(3) . . . . ?
C62A C58A C59A C60A -1(2) . . . . ?
C57 C58A C59A C60A 178(2) . . . . ?
C62A C58A C57 N9 137(5) . . . . ?
C62A C58A C57 N8 -56(4) . . . . ?
C62A C58A C57 C58B 123(9) . . . . ?
C59A C58A C57 N9 -41(5) . . . . ?
C59A C58A C57 N8 126(3) . . . . ?
C59A C58A C57 C58B -55(8) . . . . ?
C59B C58B C62B C61B 0(3) . . . . ?
C57 C58B C62B C61B 176(2) . . . . ?
C62B C58B C59B C60B 0(2) . . . . ?
C57 C58B C59B C60B -175(2) . . . . ?
C58A C59A C60A N13A -1(4) . . . . ?
C58B C59B C60B N13B 3(3) . . . . ?
N13A C61A C62A C58A -2(5) . . . . ?
N13B C61B C62B C58B -3(4) . . . . ?
N8 C63 C68 C67 178(3) . . . . ?
C64 C63 C68 C67 -5(4) . . . . ?
N8 C63 C64 C65 179(3) . . . . ?
C68 C63 C64 C65 2(2) . . . . ?
C63 C64 C65 C66 3(2) . . . . ?
C64 C65 C66 C67 -5(5) . . . . ?
C65 C66 C67 C68 2(6) . . . . ?
C66 C67 C68 C63 3(5) . . . . ?
N9 C69 C74 C73 -168(3) . . . . ?
C70 C69 C74 C73 3(4) . . . . ?
N9 C69 C70 C71 168(3) . . . . ?
C74 C69 C70 C71 -2(2) . . . . ?
C69 C70 C71 C72 -1(2) . . . . ?
C70 C71 C72 C73 5(4) . . . . ?
C71 C72 C73 C74 -5(5) . . . . ?
C72 C73 C74 C69 1(5) . . . . ?
N14 C78 C79 C80 2(2) . . . . ?
C78 C79 C80 C81 -7(4) . . . . ?
C79 C80 C81 C82 9(5) . . . . ?
C80 C81 C82 N14 -5(4) . . . . ?
C80 C81 C82 C83 173(3) . . . . ?
N14 C82 C83 C84 -172(2) . . . . ?
N14 C82 C83 N15 8(3) . . . . ?
C81 C82 C83 C84 10(4) . . . . ?
C81 C82 C83 N15 -170(2) . . . . ?
N15 C83 C84 C85 -1(3) . . . . ?
C82 C83 C84 C85 179(3) . . . . ?
C83 C84 C85 C86 3(5) . . . . ?
C84 C85 C86 C87 -1(5) . . . . ?
C85 C86 C87 N15 -3(5) . . . . ?
N16 C91 C92 C93 1(2) . . . . ?
C91 C92 C93 C94 -3(5) . . . . ?
C92 C93 C94 C95 1(5) . . . . ?
C93 C94 C95 N16 2(4) . . . . ?
C93 C94 C95 C96 -176(3) . . . . ?
N16 C95 C96 C97 -175(2) . . . . ?
N16 C95 C96 N17 9(3) . . . . ?
C94 C95 C96 C97 3(4) . . . . ?
C94 C95 C96 N17 -174(2) . . . . ?
N17 C96 C97 C98 0(3) . . . . ?
C95 C96 C97 C98 -177(3) . . . . ?
C96 C97 C98 C99 2(5) . . . . ?
C97 C98 C99 C100 -3(5) . . . . ?
C98 C99 C100 N17 3(5) . . . . ?
N18 C104 C105 C106 -4(3) . . . . ?
C104 C105 C106 C107 8(6) . . . . ?
C105 C106 C107 C108 -7(8) . . . . ?
C106 C107 C108 N18 1(6) . . . . ?
C106 C107 C108 C109 -175(4) . . . . ?
N18 C108 C109 C110 180(3) . . . . ?
N18 C108 C109 N19 10(5) . . . . ?
C107 C108 C109 C110 -4(5) . . . . ?
C107 C108 C109 N19 -173(4) . . . . ?
N19 C109 C110 C111 1(3) . . . . ?
C108 C109 C110 C111 -168(3) . . . . ?
C109 C110 C111 C112 -2(5) . . . . ?
C110 C111 C112 C113 2(5) . . . . ?
C111 C112 C113 N19 0(5) . . . . ?
N20 C117 C118 C119 1(4) . . . . ?
C117 C118 C119 C120 1(8) . . . . ?
C118 C119 C120 C121 -2(11) . . . . ?
C119 C120 C121 N20 2(10) . . . . ?
C119 C120 C121 C122 -175(9) . . . . ?
N20 C121 C122 N21 5(9) . . . . ?
N20 C121 C122 C123 180(8) . . . . ?
C120 C121 C122 N21 -178(9) . . . . ?
C120 C121 C122 C123 -4(17) . . . . ?
N21 C122 C123 C124 -3(11) . . . . ?
C121 C122 C123 C124 -178(9) . . . . ?
C122 C123 C124 C125 6(12) . . . . ?
C123 C124 C125 C126 -4(11) . . . . ?
C124 C125 C126 N21 0(13) . . . . ?
N30 C217 C218 C219 5(3) . . . . ?
C217 C218 C219 C220 -13(6) . . . . ?
C218 C219 C220 C221 14(8) . . . . ?
C219 C220 C221 N30 -5(7) . . . . ?
C219 C220 C221 C222 171(6) . . . . ?
N30 C221 C222 N31 0(6) . . . . ?
N30 C221 C222 C223 174(4) . . . . ?
C220 C221 C222 N31 -176(5) . . . . ?
C220 C221 C222 C223 -2(10) . . . . ?
N31 C222 C223 C224 4(3) . . . . ?
C221 C222 C223 C224 -170(7) . . . . ?
C222 C223 C224 C225 -8(5) . . . . ?
C223 C224 C225 C226 6(6) . . . . ?
C224 C225 C226 N31 -1(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_theta_full        67.77
_diffrn_measured_fraction_theta_full 0.917
_refine_diff_density_max         1.430
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.192

# ========================================================
# STRUCTURAL DATA
# ========================================================

data_gar168
_database_code_depnum_ccdc_archive 'CCDC 662537'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
tetra(N,N'-diphenyl-isonicotamidate) dirhodium, dimethylsulfoxide
pentasolvate, dihydrate

;
_chemical_name_common            
;
tetra(N,N'-diphenyl-isonicotamidate) dirhodium,
dimethylsulfoxide pentasolvate, dihydrate
;
_chemical_melting_point          ?
_chemical_formula_moiety         '(C72 H56 N12 Rh2), 2.5(C2 H6 O S), (H2O)'
_chemical_formula_sum            'C77 H73 N12 O3.5 Rh2 S2.5'
_chemical_formula_weight         1508.445

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_hall  '-P 2ybc'

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                   25.6654(14)
_cell_length_b                   27.3601(15)
_cell_length_c                   21.9392(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.913(3)
_cell_angle_gamma                90.00
_cell_volume                     14083.4(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      15.00
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6216
_exptl_absorpt_coefficient_mu    4.950
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_process_details   'Twinnabs (Sheldrick, 2002)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro source'
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 5.5
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            47610
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         68.12
_reflns_number_total             47610
_reflns_number_gt                43788
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_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^)+(0.0701P)^2^+63.2468P] 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         47610
_refine_ls_number_parameters     1941
_refine_ls_number_restraints     287
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1548
_refine_ls_wR_factor_gt          0.1520
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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_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 0.01725(15) 0.01530(14) 0.01809(15) -0.00020(10) 0.00688(12) 0.00154(11)
Rh2 0.01859(15) 0.01536(15) 0.01796(16) -0.00020(11) 0.00704(12) 0.00211(11)
Rh3 0.02224(16) 0.01757(15) 0.01924(16) -0.00038(11) 0.00648(12) -0.00021(12)
Rh4 0.01920(16) 0.01770(15) 0.01834(16) 0.00031(11) 0.00601(12) -0.00069(11)
N1 0.0185(18) 0.0179(18) 0.0203(18) -0.0015(13) 0.0058(14) 0.0023(14)
N2 0.0244(19) 0.0185(18) 0.0211(19) 0.0021(14) 0.0091(15) 0.0038(14)
N3 0.045(3) 0.048(3) 0.035(3) 0.0012(19) 0.002(2) 0.021(2)
N4 0.0224(19) 0.0198(18) 0.0193(18) 0.0015(13) 0.0100(14) 0.0001(14)
N5 0.0226(19) 0.0158(18) 0.0238(19) -0.0007(13) 0.0096(15) 0.0006(14)
N6 0.050(3) 0.043(3) 0.062(3) 0.007(2) 0.027(2) -0.014(2)
N7 0.0165(18) 0.0222(19) 0.0202(19) -0.0007(13) 0.0072(14) 0.0010(14)
N8 0.0211(18) 0.0221(19) 0.0206(19) -0.0011(14) 0.0075(14) -0.0009(14)
N9 0.025(2) 0.043(3) 0.028(2) 0.0063(17) 0.0089(16) 0.0082(18)
N10 0.0188(17) 0.0202(18) 0.0218(19) -0.0005(13) 0.0094(14) 0.0011(14)
N11 0.0192(18) 0.0210(19) 0.0209(19) 0.0003(13) 0.0093(14) 0.0016(14)
N12 0.038(3) 0.034(2) 0.043(3) 0.0042(18) 0.021(2) -0.0044(19)
N13 0.0238(19) 0.0173(18) 0.0205(19) 0.0000(13) 0.0066(14) 0.0008(14)
N14 0.0194(18) 0.0205(19) 0.0207(19) 0.0016(13) 0.0058(14) -0.0023(14)
N15 0.037(2) 0.022(2) 0.031(2) 0.0039(15) 0.0078(17) 0.0033(17)
N16 0.0204(18) 0.027(2) 0.0187(18) -0.0024(14) 0.0075(14) -0.0002(15)
N17 0.0185(18) 0.027(2) 0.0188(19) -0.0001(14) 0.0059(14) -0.0017(15)
N18 0.028(2) 0.068(4) 0.042(3) 0.006(2) 0.016(2) -0.007(2)
N19 0.034(2) 0.0212(19) 0.021(2) -0.0015(14) 0.0101(16) 0.0023(16)
N20 0.025(2) 0.0204(19) 0.023(2) 0.0023(14) 0.0056(15) 0.0000(15)
N21 0.055(3) 0.026(2) 0.030(2) 0.0055(16) 0.006(2) -0.002(2)
N22 0.027(2) 0.0190(19) 0.027(2) -0.0008(14) 0.0092(15) -0.0038(15)
N23 0.0208(19) 0.026(2) 0.0209(19) 0.0000(14) 0.0075(14) -0.0039(15)
N24 0.039(3) 0.037(3) 0.068(3) 0.015(2) 0.025(2) -0.002(2)
C1 0.023(2) 0.020(2) 0.020(2) 0.0036(16) 0.0048(17) 0.0026(17)
C2 0.026(2) 0.024(2) 0.021(2) 0.0021(16) 0.0086(17) 0.0034(18)
C3 0.031(3) 0.029(2) 0.022(2) -0.0031(17) 0.0109(19) 0.0019(19)
C4 0.032(3) 0.033(3) 0.032(3) -0.011(2) 0.008(2) -0.005(2)
C5 0.028(3) 0.034(3) 0.035(3) -0.005(2) 0.012(2) -0.003(2)
C6 0.021(2) 0.028(2) 0.028(2) -0.0002(18) 0.0104(18) 0.0018(18)
C7 0.025(2) 0.023(2) 0.025(2) 0.0016(17) 0.0071(18) 0.0045(18)
C8 0.044(3) 0.030(3) 0.035(3) 0.005(2) 0.024(2) 0.007(2)
C9 0.050(3) 0.033(3) 0.041(3) 0.003(2) 0.028(3) 0.012(2)
C10 0.039(3) 0.018(2) 0.039(3) 0.0003(18) 0.014(2) 0.011(2)
C11 0.035(3) 0.025(3) 0.040(3) 0.008(2) 0.015(2) 0.005(2)
C12 0.030(2) 0.025(2) 0.033(3) 0.0026(18) 0.017(2) 0.0039(19)
C13 0.023(2) 0.018(2) 0.024(2) 0.0015(16) 0.0088(18) 0.0021(17)
C14 0.028(2) 0.016(2) 0.024(2) 0.0010(16) 0.0059(18) 0.0054(17)
C15 0.028(3) 0.035(3) 0.037(3) -0.001(2) 0.010(2) 0.009(2)
C16 0.031(3) 0.047(4) 0.052(4) -0.005(3) 0.005(2) 0.017(3)
C17 0.056(4) 0.037(3) 0.028(3) 0.005(2) 0.009(2) 0.018(3)
C18 0.040(3) 0.022(2) 0.027(3) -0.0012(18) 0.009(2) 0.010(2)
C19 0.022(2) 0.022(2) 0.023(2) -0.0023(16) 0.0097(17) -0.0067(17)
C20 0.033(3) 0.029(2) 0.028(2) 0.0054(18) 0.017(2) 0.002(2)
C21 0.045(3) 0.039(3) 0.027(3) 0.010(2) 0.013(2) 0.002(2)
C22 0.048(3) 0.034(3) 0.030(3) -0.003(2) 0.022(2) -0.007(2)
C23 0.038(3) 0.027(2) 0.032(3) -0.0019(19) 0.022(2) 0.002(2)
C24 0.031(2) 0.025(2) 0.024(2) 0.0005(17) 0.0127(19) 0.0003(19)
C25 0.030(2) 0.019(2) 0.023(2) 0.0016(16) 0.0115(18) 0.0012(17)
C26 0.031(3) 0.023(2) 0.030(3) 0.0000(18) 0.012(2) -0.0017(19)
C27 0.036(3) 0.029(3) 0.034(3) -0.001(2) 0.005(2) -0.005(2)
C28 0.054(3) 0.022(2) 0.033(3) -0.0069(19) 0.010(2) -0.007(2)
C29 0.061(4) 0.022(3) 0.039(3) -0.005(2) 0.022(3) 0.003(2)
C30 0.042(3) 0.021(2) 0.027(2) 0.0013(17) 0.014(2) 0.005(2)
C31 0.025(2) 0.019(2) 0.025(2) 0.0026(16) 0.0068(18) 0.0034(17)
C32 0.029(2) 0.024(2) 0.026(2) -0.0030(17) 0.0131(19) -0.0044(18)
C33 0.039(3) 0.030(3) 0.052(3) 0.005(2) 0.024(2) 0.001(2)
C34 0.059(4) 0.030(3) 0.074(4) 0.009(3) 0.035(3) -0.004(3)
C35 0.030(3) 0.049(3) 0.040(3) 0.005(2) 0.014(2) -0.010(2)
C36 0.028(2) 0.031(3) 0.028(3) 0.0025(18) 0.0103(19) -0.0039(19)
C37 0.020(2) 0.019(2) 0.021(2) 0.0019(15) 0.0062(16) 0.0041(16)
C38 0.026(2) 0.029(2) 0.026(2) -0.0015(18) 0.0121(19) -0.0013(18)
C39 0.026(3) 0.039(3) 0.040(3) -0.002(2) 0.015(2) -0.002(2)
C40 0.030(3) 0.034(3) 0.045(3) 0.002(2) 0.022(2) 0.008(2)
C41 0.036(3) 0.027(3) 0.031(3) -0.0032(19) 0.016(2) 0.006(2)
C42 0.026(2) 0.025(2) 0.025(2) -0.0017(17) 0.0110(18) -0.0001(18)
C43 0.019(2) 0.024(2) 0.015(2) -0.0026(16) 0.0031(16) 0.0031(17)
C44 0.021(2) 0.026(2) 0.023(2) 0.0015(17) 0.0077(17) 0.0028(17)
C45 0.025(2) 0.031(3) 0.030(3) 0.0053(18) 0.0127(19) 0.0039(19)
C46 0.033(3) 0.039(3) 0.022(2) -0.0021(19) 0.0140(19) 0.004(2)
C47 0.033(3) 0.025(2) 0.026(2) -0.0068(18) 0.0101(19) 0.0034(19)
C48 0.028(2) 0.022(2) 0.026(2) -0.0004(17) 0.0059(18) -0.0002(18)
C49 0.019(2) 0.014(2) 0.025(2) 0.0010(16) 0.0074(17) -0.0008(16)
C50 0.021(2) 0.026(2) 0.019(2) 0.0024(16) 0.0089(17) 0.0036(17)
C51 0.019(2) 0.031(3) 0.025(2) 0.0006(17) 0.0074(17) -0.0001(18)
C52 0.021(2) 0.043(3) 0.026(3) -0.0023(19) 0.0075(18) -0.002(2)
C53 0.031(3) 0.026(2) 0.032(3) 0.0070(19) 0.013(2) 0.0095(19)
C54 0.024(2) 0.028(2) 0.021(2) 0.0011(17) 0.0112(18) 0.0028(18)
C55 0.019(2) 0.018(2) 0.026(2) 0.0003(16) 0.0097(17) 0.0001(16)
C56 0.024(2) 0.026(2) 0.023(2) 0.0007(17) 0.0076(17) 0.0047(18)
C57 0.033(3) 0.027(2) 0.035(3) 0.0027(19) 0.011(2) 0.007(2)
C58 0.036(3) 0.021(2) 0.046(3) -0.003(2) 0.018(2) 0.004(2)
C59 0.038(3) 0.026(2) 0.035(3) -0.0087(19) 0.020(2) -0.001(2)
C60 0.032(3) 0.023(2) 0.028(2) -0.0026(18) 0.0124(19) -0.0039(19)
C61 0.027(2) 0.018(2) 0.024(2) 0.0035(16) 0.0145(18) 0.0042(17)
C62 0.026(2) 0.018(2) 0.027(2) 0.0023(16) 0.0117(18) -0.0006(17)
C63 0.038(3) 0.022(2) 0.030(3) -0.0003(18) 0.021(2) 0.0031(19)
C64 0.035(3) 0.037(3) 0.049(3) 0.002(2) 0.029(2) 0.010(2)
C65 0.022(2) 0.043(3) 0.045(3) -0.004(2) 0.012(2) 0.003(2)
C66 0.025(2) 0.027(2) 0.029(2) -0.0025(18) 0.0107(19) 0.0036(18)
C67 0.021(2) 0.020(2) 0.017(2) 0.0009(15) 0.0038(16) 0.0007(16)
C68 0.020(2) 0.018(2) 0.030(2) 0.0008(16) 0.0115(18) 0.0016(17)
C69 0.031(3) 0.027(2) 0.028(3) 0.0017(18) 0.015(2) -0.0020(19)
C70 0.039(3) 0.032(3) 0.037(3) 0.006(2) 0.021(2) 0.000(2)
C71 0.028(3) 0.032(3) 0.040(3) -0.001(2) 0.011(2) -0.005(2)
C72 0.026(2) 0.030(3) 0.028(3) 0.0007(18) 0.0096(19) -0.0008(19)
C73 0.027(2) 0.017(2) 0.022(2) 0.0034(16) 0.0044(17) 0.0004(17)
C74 0.028(2) 0.024(2) 0.026(2) 0.0016(17) 0.0056(18) -0.0003(19)
C75 0.027(3) 0.030(3) 0.038(3) 0.005(2) 0.001(2) -0.001(2)
C76 0.044(3) 0.025(3) 0.035(3) -0.006(2) -0.006(2) -0.001(2)
C77 0.046(3) 0.027(3) 0.031(3) -0.0030(19) 0.006(2) 0.005(2)
C78 0.034(3) 0.023(2) 0.029(3) 0.0015(18) 0.008(2) 0.0027(19)
C79 0.023(2) 0.016(2) 0.019(2) 0.0020(15) 0.0014(16) 0.0001(16)
C80 0.033(3) 0.022(2) 0.027(2) 0.0012(17) 0.0133(19) 0.0015(19)
C81 0.043(3) 0.027(3) 0.027(3) -0.0030(18) 0.010(2) 0.000(2)
C82 0.050(3) 0.017(2) 0.035(3) -0.0011(18) 0.006(2) -0.009(2)
C83 0.033(3) 0.022(2) 0.044(3) 0.003(2) 0.010(2) -0.008(2)
C84 0.029(2) 0.028(2) 0.026(2) 0.0041(18) 0.0090(19) -0.0036(19)
C85 0.021(2) 0.022(2) 0.024(2) -0.0003(16) 0.0123(18) -0.0034(17)
C86 0.020(2) 0.018(2) 0.023(2) -0.0020(16) 0.0033(17) -0.0043(16)
C87 0.025(2) 0.028(2) 0.026(2) 0.0006(18) 0.0107(18) 0.0009(18)
C88 0.028(2) 0.028(3) 0.034(3) 0.0029(19) 0.009(2) 0.0059(19)
C89 0.046(3) 0.038(3) 0.023(3) 0.0045(19) 0.016(2) 0.009(2)
C90 0.033(3) 0.029(3) 0.029(3) 0.0003(18) 0.013(2) 0.005(2)
C91 0.018(2) 0.032(3) 0.024(2) -0.0025(18) 0.0072(17) 0.0002(18)
C92 0.028(2) 0.033(3) 0.018(2) 0.0013(17) 0.0075(18) 0.0020(19)
C93 0.029(3) 0.044(3) 0.024(3) 0.005(2) 0.008(2) -0.003(2)
C94 0.043(3) 0.049(3) 0.019(2) -0.005(2) 0.016(2) -0.006(2)
C95 0.042(3) 0.042(3) 0.031(3) -0.007(2) 0.014(2) 0.006(2)
C96 0.037(3) 0.025(2) 0.027(3) -0.0010(18) 0.011(2) 0.007(2)
C97 0.020(2) 0.035(3) 0.019(2) 0.0010(17) 0.0073(17) -0.0043(18)
C98 0.027(3) 0.041(3) 0.030(3) -0.003(2) 0.006(2) 0.005(2)
C99 0.023(3) 0.081(5) 0.030(3) -0.004(3) 0.003(2) 0.007(3)
C100 0.029(3) 0.071(4) 0.035(3) -0.018(3) 0.003(2) -0.006(3)
C101 0.035(3) 0.055(4) 0.034(3) -0.015(2) 0.011(2) -0.008(3)
C102 0.025(2) 0.039(3) 0.028(3) -0.0058(19) 0.0071(19) -0.003(2)
C103 0.020(2) 0.024(2) 0.021(2) 0.0010(16) 0.0054(17) 0.0034(17)
C104 0.021(2) 0.038(3) 0.018(2) 0.0014(18) 0.0071(17) 0.0006(19)
C105 0.025(2) 0.040(3) 0.024(2) -0.0007(19) 0.0081(18) -0.005(2)
C106 0.028(3) 0.051(3) 0.032(3) 0.000(2) 0.008(2) -0.012(2)
C107 0.024(3) 0.071(4) 0.048(3) 0.008(3) 0.018(2) 0.011(3)
C108 0.026(3) 0.046(3) 0.033(3) 0.009(2) 0.011(2) 0.006(2)
C109 0.047(3) 0.024(2) 0.025(2) 0.0039(18) 0.013(2) 0.008(2)
C110 0.039(3) 0.041(3) 0.036(3) 0.001(2) 0.013(2) 0.017(2)
C111 0.051(4) 0.056(4) 0.049(4) 0.005(3) 0.021(3) 0.023(3)
C112 0.069(5) 0.048(4) 0.053(4) 0.002(3) 0.027(3) 0.028(3)
C113 0.090(5) 0.027(3) 0.037(3) -0.004(2) 0.023(3) 0.009(3)
C114 0.056(4) 0.030(3) 0.031(3) -0.001(2) 0.012(2) 0.004(2)
C115 0.032(3) 0.028(3) 0.025(2) 0.0057(18) 0.012(2) 0.0076(19)
C116 0.042(3) 0.028(3) 0.027(3) 0.0021(19) 0.011(2) 0.009(2)
C117 0.068(4) 0.042(3) 0.028(3) 0.000(2) 0.010(3) 0.016(3)
C118 0.092(5) 0.049(4) 0.037(3) 0.008(3) 0.040(3) 0.023(4)
C119 0.071(4) 0.040(3) 0.052(4) 0.018(3) 0.040(3) 0.014(3)
C120 0.041(3) 0.027(3) 0.038(3) 0.010(2) 0.019(2) 0.010(2)
C121 0.024(2) 0.027(2) 0.025(2) 0.0001(17) 0.0064(18) -0.0035(18)
C122 0.032(3) 0.025(2) 0.026(2) 0.0038(18) 0.0110(19) 0.0056(19)
C123 0.032(3) 0.023(2) 0.032(3) 0.0007(18) 0.009(2) -0.0011(19)
C124 0.035(3) 0.033(3) 0.032(3) 0.002(2) 0.002(2) 0.002(2)
C125 0.049(3) 0.028(3) 0.040(3) 0.004(2) 0.010(2) -0.004(2)
C126 0.032(3) 0.028(3) 0.026(3) 0.0002(18) 0.0032(19) -0.001(2)
C127 0.027(2) 0.023(2) 0.035(3) 0.0011(18) 0.0088(19) 0.0013(19)
C128 0.034(3) 0.028(3) 0.040(3) 0.007(2) 0.015(2) -0.002(2)
C129 0.048(3) 0.028(3) 0.057(4) 0.009(2) 0.023(3) 0.002(2)
C130 0.064(4) 0.021(3) 0.063(4) -0.005(2) 0.014(3) -0.009(3)
C131 0.080(5) 0.034(3) 0.045(4) -0.009(2) 0.012(3) -0.006(3)
C132 0.055(4) 0.027(3) 0.032(3) -0.003(2) 0.010(2) -0.006(2)
C133 0.024(2) 0.024(2) 0.025(2) 0.0031(17) 0.0127(18) -0.0040(18)
C134 0.022(2) 0.028(2) 0.025(2) -0.0009(17) 0.0076(18) -0.0040(18)
C135 0.020(2) 0.038(3) 0.030(3) 0.0023(19) 0.0091(19) 0.0016(19)
C136 0.034(3) 0.029(3) 0.035(3) -0.0011(19) 0.020(2) 0.001(2)
C137 0.036(3) 0.030(3) 0.024(2) -0.0018(18) 0.015(2) -0.002(2)
C138 0.028(2) 0.025(2) 0.025(2) 0.0029(17) 0.0075(19) -0.0012(19)
C139 0.024(2) 0.020(2) 0.025(2) 0.0034(16) 0.0069(18) -0.0026(17)
C140 0.028(2) 0.018(2) 0.037(3) 0.0056(18) 0.015(2) 0.0001(18)
C141 0.036(3) 0.026(3) 0.039(3) 0.0064(19) 0.018(2) -0.001(2)
C142 0.041(3) 0.036(3) 0.054(3) 0.015(2) 0.027(3) 0.002(2)
C143 0.030(3) 0.036(3) 0.056(4) 0.010(2) 0.013(2) -0.007(2)
C144 0.030(3) 0.027(3) 0.042(3) 0.004(2) 0.011(2) -0.006(2)
S1 0.0701(11) 0.0407(8) 0.0746(11) -0.0093(7) 0.0452(9) -0.0008(7)
O1 0.093(4) 0.053(3) 0.090(4) -0.004(2) 0.045(3) -0.019(3)
C310 0.064(4) 0.036(3) 0.085(5) 0.000(3) 0.039(4) -0.001(3)
C311 0.067(5) 0.084(6) 0.069(5) -0.020(4) 0.029(4) 0.005(4)
S2A 0.085(3) 0.030(2) 0.050(3) 0.0033(19) 0.048(2) 0.009(2)
O2A 0.094(6) 0.086(6) 0.084(6) 0.003(5) 0.031(5) 0.002(5)
C320 0.130(10) 0.130(10) 0.129(10) 0.000(7) 0.041(7) -0.007(7)
S2B 0.083(3) 0.052(3) 0.065(3) -0.005(2) 0.038(3) 0.007(2)
O2B 0.092(6) 0.084(6) 0.088(6) -0.011(5) 0.028(5) 0.010(5)
C322 0.085(8) 0.090(8) 0.075(7) 0.032(6) 0.060(6) 0.022(6)
S2C 0.118(5) 0.084(4) 0.084(4) 0.013(3) 0.028(4) -0.012(4)
O2C 0.098(6) 0.093(6) 0.097(6) 0.010(5) 0.035(5) 0.003(5)
C324 0.062(7) 0.060(7) 0.062(7) 0.024(5) 0.040(6) 0.001(6)
C325 0.098(9) 0.091(9) 0.093(8) 0.024(6) 0.034(6) -0.013(7)
S3A 0.0552(11) 0.0439(10) 0.0503(12) 0.0039(7) 0.0124(8) 0.0000(8)
O3A 0.080(4) 0.040(3) 0.056(3) 0.007(2) 0.004(3) -0.001(3)
C330 0.076(4) 0.047(4) 0.052(4) 0.008(3) 0.031(3) 0.009(3)
C331 0.080(5) 0.066(4) 0.062(4) 0.012(3) 0.020(4) -0.012(4)
S3B 0.081(8) 0.072(8) 0.099(8) 0.018(7) 0.006(7) 0.007(7)
O3B 0.087(10) 0.049(10) 0.069(10) -0.002(9) 0.014(9) 0.003(9)
C332 0.078(6) 0.063(6) 0.065(6) 0.007(5) 0.025(5) -0.001(5)
C333 0.081(7) 0.059(7) 0.063(7) 0.012(6) 0.024(6) -0.001(6)
S4A 0.0480(11) 0.0312(10) 0.0322(10) -0.0018(6) 0.0119(7) 0.0084(7)
O4A 0.077(6) 0.040(4) 0.040(3) 0.001(2) 0.014(3) -0.006(4)
C340 0.091(7) 0.103(11) 0.063(7) 0.020(7) 0.051(6) 0.030(9)
C341 0.096(7) 0.035(6) 0.040(5) -0.010(4) 0.011(5) -0.009(5)
S4B 0.083(5) 0.059(5) 0.085(5) -0.001(4) 0.035(4) 0.009(4)
O4B 0.080(12) 0.040(8) 0.051(8) -0.002(7) 0.004(8) -0.014(9)
C342 0.098(16) 0.075(19) 0.061(14) 0.036(15) 0.044(12) -0.012(16)
C343 0.115(17) 0.053(18) 0.060(16) 0.002(14) 0.020(15) -0.005(15)
S5A 0.0524(15) 0.0307(10) 0.0365(13) -0.0019(7) 0.0071(11) 0.0099(8)
O5A 0.077(5) 0.056(4) 0.057(4) -0.002(3) 0.041(4) 0.011(3)
C350 0.049(4) 0.030(8) 0.049(5) 0.000(4) 0.017(5) 0.002(5)
C351 0.044(9) 0.037(5) 0.070(5) -0.003(4) 0.010(6) -0.006(5)
S5B 0.064(5) 0.044(3) 0.054(4) -0.002(3) 0.013(4) 0.002(3)
O5B 0.101(10) 0.067(8) 0.057(8) 0.007(7) 0.041(8) 0.010(8)
C352 0.048(8) 0.028(11) 0.047(9) -0.005(7) 0.020(8) 0.003(8)
C353 0.052(15) 0.047(10) 0.075(9) -0.004(9) 0.004(11) -0.008(10)
O10 0.162(6) 0.029(2) 0.039(2) -0.0026(17) 0.024(3) -0.013(3)
O20 0.098(5) 0.071(4) 0.070(3) -0.009(3) 0.038(3) -0.009(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 2.035(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_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 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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

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

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        68.12
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.093