#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/00/4310013.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4310013
loop_
_publ_author_name
'F. Albert Cotton'
'Carlos A. Murillo'
'Salah E. Stiriba'
'Xiaoping Wang'
'Rongmin Yu'
_publ_section_title
;
Chiral Organometallic Triangles with Rh-Rh Bonds. 2. Compounds Prepared
from Enantiopure cis-Rh2(C6H4PPh2)2(OAc)2(HOAc)2 and Their Catalytic
Potentials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8223
_journal_page_last               8233
_journal_paper_doi               10.1021/ic051282c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C285 H245.5 Cl8 N9.5 O29.5 P12 Rh12'
_chemical_formula_weight         6165.57
_chemical_name_common
;
{S,S,S-[Rh6(Ph2P(C6H4))6(C2O4)3Py5MeOH]}
{S,S,S-[Rh6(Ph2P(C6H4))6(C2O4)3Py4.5MeOH1.5]},
4(CH2Cl2),3.0MeOH 
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4000(5)
_cell_length_b                   53.8819(19)
_cell_length_c                   18.2036(6)
_cell_measurement_reflns_used    8814
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.20
_cell_volume                     13143.3(8)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            72169
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.8031
_exptl_absorpt_correction_T_min  0.7625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6228
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3155
_refine_ls_number_reflns         38399
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+10.4041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                35170
_reflns_number_total             38399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051282csi20050729_010330_10.cif
_cod_data_source_block           SSS-Rh6(C6H4PPh2)6(O2CCO2)3(py)4.75(CH3OH)1.25
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C285 H245.50 Cl8 N9.50 O29.50 P12 Rh12'
_cod_database_code               4310013
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.03249(5) 0.294122(12) 0.94137(4) 0.01756(16) Uani 1 1 d . . .
Rh2 Rh 0.21108(5) 0.279226(12) 0.92049(4) 0.01820(16) Uani 1 1 d . . .
Rh3 Rh -0.09695(5) 0.173317(12) 0.99423(4) 0.01961(16) Uani 1 1 d . . .
Rh4 Rh 0.07808(5) 0.158460(12) 0.95864(4) 0.01963(16) Uani 1 1 d . . .
Rh5 Rh -0.11229(6) 0.222326(13) 0.64362(4) 0.02028(17) Uani 1 1 d . . .
Rh6 Rh 0.07287(6) 0.213288(13) 0.62804(4) 0.02012(17) Uani 1 1 d . . .
Rh7 Rh 0.32540(6) 0.968599(13) 0.85649(4) 0.01967(16) Uani 1 1 d . . .
Rh8 Rh 0.50877(6) 0.979222(13) 0.87381(4) 0.01978(16) Uani 1 1 d . . .
Rh9 Rh 0.33548(6) 1.019249(13) 0.50882(4) 0.02365(18) Uani 1 1 d . . .
Rh10 Rh 0.50757(6) 1.035815(13) 0.54443(4) 0.02236(17) Uani 1 1 d . A .
Rh11 Rh 0.47946(6) 0.899515(13) 0.55710(4) 0.01995(17) Uani 1 1 d . . .
Rh12 Rh 0.65673(5) 0.915524(12) 0.57730(4) 0.01940(16) Uani 1 1 d . . .
O1 O 0.0054(5) 0.25488(11) 0.9561(3) 0.0214(14) Uani 1 1 d . . .
O2 O 0.1655(5) 0.24645(10) 0.9770(3) 0.0205(14) Uani 1 1 d . . .
O3 O -0.0278(5) 0.20821(10) 1.0133(3) 0.0220(14) Uani 1 1 d . . .
O4 O 0.1081(5) 0.19785(11) 0.9457(3) 0.0219(14) Uani 1 1 d . . .
O5 O -0.0962(5) 0.18713(12) 0.8800(3) 0.0234(15) Uani 1 1 d . . .
O6 O 0.0279(5) 0.16108(11) 0.8475(3) 0.0249(15) Uani 1 1 d . . .
O7 O -0.1122(5) 0.19528(11) 0.7294(3) 0.0252(16) Uani 1 1 d . . .
O8 O 0.0569(5) 0.19420(11) 0.7327(3) 0.0222(15) Uani 1 1 d . . .
O9 O -0.0641(5) 0.24618(11) 0.7333(3) 0.0249(16) Uani 1 1 d . . .
O10 O 0.0945(5) 0.24517(11) 0.6941(3) 0.0235(15) Uani 1 1 d . . .
O11 O 0.0074(5) 0.28367(11) 0.8281(3) 0.0205(14) Uani 1 1 d . . .
O12 O 0.1457(5) 0.26005(10) 0.8287(3) 0.0201(14) Uani 1 1 d . . .
O13 O 0.3224(5) 0.99598(11) 0.7725(3) 0.0250(15) Uani 1 1 d . B .
O14 O 0.4894(5) 0.99833(11) 0.7692(3) 0.0224(15) Uani 1 1 d . B .
O15 O 0.3360(5) 1.00569(11) 0.6231(3) 0.0246(15) Uani 1 1 d . B .
O16 O 0.4616(5) 1.03145(11) 0.6565(3) 0.0238(15) Uani 1 1 d . . .
O17 O 0.4085(5) 0.98483(11) 0.4886(4) 0.0271(15) Uani 1 1 d . B .
O18 O 0.5448(5) 0.99640(11) 0.5536(3) 0.0271(16) Uani 1 1 d . . .
O19 O 0.4471(5) 0.93869(11) 0.5458(3) 0.0216(15) Uani 1 1 d . B .
O20 O 0.6084(5) 0.94854(11) 0.5222(3) 0.0238(15) Uani 1 1 d . B .
O21 O 0.4540(5) 0.90926(11) 0.6712(3) 0.0239(15) Uani 1 1 d . . .
O22 O 0.5912(5) 0.93424(11) 0.6695(3) 0.0201(14) Uani 1 1 d . . .
O23 O 0.3780(5) 0.94575(11) 0.7657(3) 0.0239(15) Uani 1 1 d . . .
O24 O 0.5367(5) 0.94854(11) 0.8059(3) 0.0219(15) Uani 1 1 d . . .
O61 O -0.2712(5) 0.22874(12) 0.6946(4) 0.0304(17) Uani 1 1 d . . .
C611 C -0.3136(10) 0.2531(2) 0.6920(6) 0.053(4) Uani 1 1 d . . .
H61A H -0.3796 0.2529 0.7151 0.079 Uiso 1 1 calc R . .
H61B H -0.3200 0.2584 0.6407 0.079 Uiso 1 1 calc R . .
H61C H -0.2701 0.2647 0.7184 0.079 Uiso 1 1 calc R . .
O71 O 0.1676(5) 0.96229(12) 0.8026(4) 0.0360(18) Uani 1 1 d . . .
C711 C 0.1226(11) 0.9390(3) 0.8010(8) 0.070(4) Uani 1 1 d . . .
H71A H 0.0576 0.9402 0.7765 0.105 Uiso 1 1 calc R . .
H71B H 0.1133 0.9330 0.8513 0.105 Uiso 1 1 calc R . .
H71C H 0.1652 0.9273 0.7740 0.105 Uiso 1 1 calc R . .
P1 P 0.07534(19) 0.30312(5) 1.05636(13) 0.0223(6) Uani 1 1 d . . .
P2 P 0.23435(19) 0.31445(4) 0.86116(13) 0.0214(5) Uani 1 1 d . . .
P3 P -0.1508(2) 0.13554(5) 0.96596(14) 0.0261(6) Uani 1 1 d . . .
P4 P 0.1130(2) 0.15928(5) 1.07756(14) 0.0251(6) Uani 1 1 d . . .
P5 P -0.1057(2) 0.24983(5) 0.55215(15) 0.0277(6) Uani 1 1 d . . .
P6 P 0.0310(2) 0.17979(5) 0.56498(14) 0.0271(6) Uani 1 1 d . . .
P7 P 0.33539(19) 0.94017(5) 0.94450(14) 0.0235(6) Uani 1 1 d . . .
P8 P 0.4620(2) 1.01091(5) 0.94363(15) 0.0287(6) Uani 1 1 d . . .
P9 P 0.2733(2) 1.05558(5) 0.54130(15) 0.0297(6) Uani 1 1 d . A .
P10 P 0.5412(2) 1.03640(5) 0.42589(14) 0.0334(7) Uani 1 1 d D . .
P11 P 0.5219(2) 0.89149(5) 0.44110(14) 0.0278(6) Uani 1 1 d . . .
P12 P 0.68305(19) 0.88016(4) 0.63619(14) 0.0232(6) Uani 1 1 d . . .
N1 N -0.1348(6) 0.29907(14) 0.9417(5) 0.0242(19) Uani 1 1 d . . .
N2 N 0.3489(6) 0.25666(14) 0.8904(4) 0.0249(19) Uani 1 1 d . . .
N3 N -0.2445(6) 0.19493(14) 1.0154(5) 0.030(2) Uani 1 1 d . . .
N4 N 0.2318(6) 0.15504(15) 0.9077(4) 0.0269(19) Uani 1 1 d . . .
N6 N 0.2393(6) 0.20739(14) 0.6460(4) 0.0269(19) Uani 1 1 d . . .
N8 N 0.6740(6) 0.98729(14) 0.8559(4) 0.0226(18) Uani 1 1 d . . .
N10 N 0.6598(7) 1.04111(15) 0.5959(4) 0.032(2) Uani 1 1 d . . .
N11 N 0.3128(6) 0.89411(13) 0.5577(4) 0.0239(18) Uani 1 1 d . . .
N12 N 0.7907(6) 0.93949(14) 0.6071(4) 0.0243(19) Uani 1 1 d . . .
C1 C 0.2690(7) 0.29159(16) 1.0154(5) 0.022(2) Uani 1 1 d . . .
C2 C 0.3722(8) 0.28998(18) 1.0295(5) 0.031(2) Uani 1 1 d . . .
H2A H 0.4159 0.2853 0.9909 0.037 Uiso 1 1 calc R . .
C3 C 0.4118(8) 0.2951(2) 1.0991(6) 0.039(3) Uani 1 1 d . . .
H3A H 0.4812 0.2930 1.1078 0.047 Uiso 1 1 calc R . .
C4 C 0.3506(8) 0.30316(18) 1.1546(6) 0.038(3) Uani 1 1 d . . .
H4A H 0.3776 0.3072 1.2014 0.045 Uiso 1 1 calc R . .
C5 C 0.2500(9) 0.3054(2) 1.1420(6) 0.039(3) Uani 1 1 d . . .
H5A H 0.2079 0.3108 1.1807 0.046 Uiso 1 1 calc R . .
C6 C 0.2074(8) 0.29983(17) 1.0728(6) 0.029(2) Uani 1 1 d . . .
C7 C 0.0503(7) 0.33504(18) 1.0867(5) 0.025(2) Uani 1 1 d . . .
C8 C -0.0438(8) 0.34212(19) 1.1119(5) 0.031(3) Uani 1 1 d . . .
H8A H -0.0949 0.3301 1.1182 0.038 Uiso 1 1 calc R . .
C9 C -0.0618(10) 0.3668(3) 1.1276(6) 0.050(3) Uani 1 1 d . . .
H9A H -0.1261 0.3716 1.1445 0.060 Uiso 1 1 calc R . .
C10 C 0.0062(10) 0.3837(2) 1.1201(7) 0.050(3) Uani 1 1 d . . .
H10A H -0.0087 0.4004 1.1325 0.059 Uiso 1 1 calc R . .
C11 C 0.0989(10) 0.37784(18) 1.0945(7) 0.047(3) Uani 1 1 d . . .
H11A H 0.1468 0.3906 1.0873 0.056 Uiso 1 1 calc R . .
C12 C 0.1237(8) 0.35339(18) 1.0787(5) 0.031(2) Uani 1 1 d . . .
H12A H 0.1890 0.3492 1.0628 0.038 Uiso 1 1 calc R . .
C13 C 0.0185(8) 0.28520(17) 1.1321(5) 0.026(2) Uani 1 1 d . . .
C14 C 0.0231(9) 0.2941(2) 1.2024(6) 0.047(3) Uani 1 1 d . . .
H14A H 0.0528 0.3098 1.2112 0.057 Uiso 1 1 calc R . .
C15 C -0.0149(9) 0.2805(2) 1.2617(6) 0.045(3) Uani 1 1 d . . .
H15A H -0.0112 0.2871 1.3101 0.054 Uiso 1 1 calc R . .
C16 C -0.0566(10) 0.2583(3) 1.2502(6) 0.052(3) Uani 1 1 d . . .
H16A H -0.0823 0.2493 1.2907 0.063 Uiso 1 1 calc R . .
C17 C -0.0629(9) 0.2482(2) 1.1793(6) 0.044(3) Uani 1 1 d . . .
H17A H -0.0896 0.2321 1.1715 0.053 Uiso 1 1 calc R . .
C18 C -0.0286(8) 0.26269(19) 1.1202(6) 0.036(3) Uani 1 1 d . . .
H18A H -0.0379 0.2569 1.0713 0.043 Uiso 1 1 calc R . .
C19 C 0.0553(7) 0.33022(17) 0.9168(5) 0.023(2) Uani 1 1 d . . .
C20 C -0.0180(7) 0.34855(16) 0.9306(5) 0.024(2) Uani 1 1 d . . .
H20A H -0.0806 0.3438 0.9506 0.029 Uiso 1 1 calc R . .
C21 C 0.0001(8) 0.37321(18) 0.9153(6) 0.034(3) Uani 1 1 d . . .
H21A H -0.0505 0.3851 0.9245 0.040 Uiso 1 1 calc R . .
C22 C 0.0907(9) 0.38092(19) 0.8867(6) 0.040(3) Uani 1 1 d . . .
H22A H 0.1037 0.3979 0.8770 0.048 Uiso 1 1 calc R . .
C23 C 0.1605(9) 0.36312(19) 0.8731(6) 0.036(3) Uani 1 1 d . . .
H23A H 0.2231 0.3682 0.8537 0.044 Uiso 1 1 calc R . .
C24 C 0.1454(7) 0.33831(16) 0.8857(5) 0.023(2) Uani 1 1 d . . .
C25 C 0.3542(7) 0.33049(16) 0.8687(5) 0.026(2) Uani 1 1 d . . .
C26 C 0.4185(7) 0.33358(17) 0.8077(5) 0.027(2) Uani 1 1 d . . .
H26A H 0.4007 0.3267 0.7615 0.032 Uiso 1 1 calc R . .
C27 C 0.5073(8) 0.3466(2) 0.8149(6) 0.037(3) Uani 1 1 d . . .
H27A H 0.5507 0.3484 0.7740 0.045 Uiso 1 1 calc R . .
C28 C 0.5330(8) 0.35728(17) 0.8838(6) 0.032(3) Uani 1 1 d . . .
H28A H 0.5937 0.3662 0.8896 0.039 Uiso 1 1 calc R . .
C29 C 0.4700(8) 0.35461(18) 0.9405(6) 0.032(3) Uani 1 1 d . . .
H29A H 0.4868 0.3621 0.9861 0.038 Uiso 1 1 calc R . .
C30 C 0.3824(8) 0.34149(17) 0.9356(5) 0.028(2) Uani 1 1 d . . .
H30A H 0.3408 0.3398 0.9775 0.033 Uiso 1 1 calc R . .
C31 C 0.2205(8) 0.31061(18) 0.7615(5) 0.028(2) Uani 1 1 d . . .
C32 C 0.1675(9) 0.3280(2) 0.7201(6) 0.039(3) Uani 1 1 d . . .
H32A H 0.1385 0.3421 0.7433 0.046 Uiso 1 1 calc R . .
C33 C 0.1575(10) 0.3247(2) 0.6453(6) 0.045(3) Uani 1 1 d . . .
H33A H 0.1252 0.3372 0.6172 0.054 Uiso 1 1 calc R . .
C34 C 0.1928(9) 0.3038(2) 0.6099(6) 0.046(3) Uani 1 1 d . . .
H34A H 0.1822 0.3014 0.5588 0.055 Uiso 1 1 calc R . .
C35 C 0.2447(9) 0.2863(2) 0.6521(6) 0.041(3) Uani 1 1 d . . .
H35A H 0.2713 0.2719 0.6297 0.049 Uiso 1 1 calc R . .
C36 C 0.2572(8) 0.29038(18) 0.7274(5) 0.028(2) Uani 1 1 d . . .
H36A H 0.2928 0.2785 0.7556 0.034 Uiso 1 1 calc R . .
C37 C 0.0473(8) 0.12173(17) 0.9598(5) 0.024(2) Uani 1 1 d . . .
C38 C 0.1232(8) 0.10372(18) 0.9504(6) 0.034(3) Uani 1 1 d . . .
H38A H 0.1908 0.1087 0.9447 0.041 Uiso 1 1 calc R . .
C39 C 0.0984(9) 0.0789(2) 0.9494(6) 0.044(3) Uani 1 1 d . . .
H39A H 0.1504 0.0671 0.9432 0.052 Uiso 1 1 calc R . .
C40 C 0.0037(10) 0.0705(2) 0.9569(7) 0.057(4) Uani 1 1 d . . .
H40A H -0.0104 0.0532 0.9559 0.068 Uiso 1 1 calc R . .
C41 C -0.0704(9) 0.0874(2) 0.9658(7) 0.052(3) Uani 1 1 d . . .
H41A H -0.1368 0.0818 0.9734 0.062 Uiso 1 1 calc R . .
C42 C -0.0505(8) 0.11295(17) 0.9638(6) 0.029(2) Uani 1 1 d . . .
C43 C -0.2475(8) 0.12096(17) 1.0231(6) 0.028(2) Uani 1 1 d . . .
C44 C -0.3448(8) 0.11762(19) 1.0007(7) 0.039(3) Uani 1 1 d . . .
H44A H -0.3638 0.1223 0.9523 0.046 Uiso 1 1 calc R . .
C45 C -0.4141(9) 0.1078(2) 1.0468(8) 0.060(4) Uani 1 1 d . . .
H45A H -0.4805 0.1051 1.0303 0.072 Uiso 1 1 calc R . .
C46 C -0.3867(10) 0.1018(2) 1.1186(8) 0.054(4) Uani 1 1 d . . .
H46A H -0.4359 0.0959 1.1518 0.065 Uiso 1 1 calc R . .
C47 C -0.2931(11) 0.1042(2) 1.1411(6) 0.050(3) Uani 1 1 d . . .
H47A H -0.2743 0.0990 1.1890 0.060 Uiso 1 1 calc R . .
C48 C -0.2246(8) 0.11419(18) 1.0949(7) 0.040(3) Uani 1 1 d . . .
H48A H -0.1584 0.1167 1.1123 0.048 Uiso 1 1 calc R . .
C49 C -0.2127(8) 0.1342(2) 0.8749(6) 0.036(3) Uani 1 1 d . . .
C50 C -0.2621(8) 0.1542(2) 0.8501(6) 0.040(3) Uani 1 1 d . . .
H50A H -0.2647 0.1688 0.8795 0.048 Uiso 1 1 calc R . .
C51 C -0.3091(9) 0.1539(3) 0.7825(8) 0.060(4) Uani 1 1 d . . .
H51A H -0.3405 0.1686 0.7651 0.072 Uiso 1 1 calc R . .
C52 C -0.3113(11) 0.1333(4) 0.7409(8) 0.085(6) Uani 1 1 d . . .
H52A H -0.3468 0.1330 0.6957 0.101 Uiso 1 1 calc R . .
C53 C -0.2614(13) 0.1129(3) 0.7653(8) 0.083(6) Uani 1 1 d . . .
H53A H -0.2617 0.0983 0.7360 0.100 Uiso 1 1 calc R . .
C54 C -0.2104(9) 0.1127(2) 0.8311(7) 0.060(4) Uani 1 1 d . . .
H54A H -0.1745 0.0984 0.8464 0.072 Uiso 1 1 calc R . .
C55 C -0.0906(8) 0.16447(16) 1.1007(5) 0.028(3) Uani 1 1 d . . .
C56 C -0.1720(8) 0.16655(17) 1.1503(6) 0.030(2) Uani 1 1 d . . .
H56A H -0.2355 0.1711 1.1314 0.036 Uiso 1 1 calc R . .
C57 C -0.1629(8) 0.16228(18) 1.2241(6) 0.031(3) Uani 1 1 d . . .
H57A H -0.2188 0.1650 1.2552 0.037 Uiso 1 1 calc R . .
C58 C -0.0738(9) 0.1541(2) 1.2546(6) 0.042(3) Uani 1 1 d . . .
H58A H -0.0698 0.1499 1.3051 0.050 Uiso 1 1 calc R . .
C59 C 0.0087(8) 0.15231(18) 1.2096(5) 0.029(2) Uani 1 1 d . . .
H59A H 0.0710 0.1476 1.2302 0.035 Uiso 1 1 calc R . .
C60 C 0.0024(7) 0.15732(18) 1.1337(5) 0.026(2) Uani 1 1 d . . .
C61 C 0.1979(8) 0.13635(17) 1.1189(5) 0.027(2) Uani 1 1 d . . .
C62 C 0.1652(8) 0.11204(18) 1.1235(6) 0.036(3) Uani 1 1 d . . .
H62A H 0.1013 0.1077 1.1047 0.044 Uiso 1 1 calc R . .
C63 C 0.2244(10) 0.09392(19) 1.1552(7) 0.047(3) Uani 1 1 d . . .
H63A H 0.2018 0.0772 1.1565 0.057 Uiso 1 1 calc R . .
C64 C 0.3164(12) 0.1000(2) 1.1852(7) 0.062(4) Uani 1 1 d . . .
H64A H 0.3570 0.0878 1.2083 0.074 Uiso 1 1 calc R . .
C65 C 0.3451(9) 0.1232(2) 1.1802(7) 0.056(4) Uani 1 1 d . . .
H65A H 0.4082 0.1276 1.2001 0.067 Uiso 1 1 calc R . .
C66 C 0.2884(8) 0.1419(2) 1.1474(6) 0.036(3) Uani 1 1 d . . .
H66A H 0.3131 0.1584 1.1450 0.043 Uiso 1 1 calc R . .
C67 C 0.1729(7) 0.18867(17) 1.1062(5) 0.024(2) Uani 1 1 d . . .
C68 C 0.1348(8) 0.20356(18) 1.1601(6) 0.035(3) Uani 1 1 d . . .
H68A H 0.0769 0.1984 1.1858 0.042 Uiso 1 1 calc R . .
C69 C 0.1786(9) 0.2260(2) 1.1781(6) 0.038(3) Uani 1 1 d . . .
H69A H 0.1498 0.2363 1.2147 0.045 Uiso 1 1 calc R . .
C70 C 0.2632(9) 0.2331(2) 1.1428(6) 0.042(3) Uani 1 1 d . . .
H70A H 0.2949 0.2483 1.1555 0.051 Uiso 1 1 calc R . .
C71 C 0.3030(8) 0.2182(2) 1.0885(6) 0.040(3) Uani 1 1 d . . .
H71D H 0.3627 0.2232 1.0645 0.048 Uiso 1 1 calc R . .
C72 C 0.2579(7) 0.19643(18) 1.0686(6) 0.032(2) Uani 1 1 d . . .
H72A H 0.2843 0.1867 1.0296 0.039 Uiso 1 1 calc R . .
C73 C 0.0918(8) 0.23470(17) 0.5372(5) 0.023(2) Uani 1 1 d . . .
C74 C 0.1853(8) 0.2373(2) 0.5040(5) 0.040(3) Uani 1 1 d . . .
H74A H 0.2385 0.2274 0.5222 0.048 Uiso 1 1 calc R . .
C75 C 0.2051(9) 0.2529(2) 0.4478(6) 0.050(3) Uani 1 1 d . . .
H75A H 0.2697 0.2536 0.4266 0.059 Uiso 1 1 calc R . .
C76 C 0.1292(10) 0.2678(2) 0.4221(7) 0.057(4) Uani 1 1 d . . .
H76A H 0.1415 0.2790 0.3829 0.069 Uiso 1 1 calc R . .
C77 C 0.0393(9) 0.2665(2) 0.4516(6) 0.041(3) Uani 1 1 d . . .
H77A H -0.0128 0.2768 0.4338 0.049 Uiso 1 1 calc R . .
C78 C 0.0207(8) 0.24978(19) 0.5097(5) 0.032(3) Uani 1 1 d . . .
C79 C -0.1269(7) 0.28323(18) 0.5691(6) 0.028(2) Uani 1 1 d . . .
C80 C -0.1008(8) 0.2932(2) 0.6363(6) 0.040(3) Uani 1 1 d . . .
H80A H -0.0837 0.2825 0.6758 0.048 Uiso 1 1 calc R . .
C81 C -0.0991(9) 0.3195(2) 0.6473(7) 0.048(3) Uani 1 1 d . . .
H81A H -0.0787 0.3261 0.6933 0.058 Uiso 1 1 calc R . .
C82 C -0.1264(10) 0.3349(2) 0.5923(9) 0.060(4) Uani 1 1 d . . .
H82A H -0.1241 0.3524 0.5992 0.072 Uiso 1 1 calc R . .
C83 C -0.1575(9) 0.3252(2) 0.5264(8) 0.054(4) Uani 1 1 d . . .
H83A H -0.1787 0.3360 0.4881 0.065 Uiso 1 1 calc R . .
C84 C -0.1581(8) 0.2992(2) 0.5153(6) 0.042(3) Uani 1 1 d . . .
H84A H -0.1805 0.2927 0.4697 0.051 Uiso 1 1 calc R . .
C85 C -0.1921(8) 0.24402(19) 0.4773(6) 0.035(3) Uani 1 1 d . . .
C86 C -0.1666(9) 0.2292(2) 0.4179(6) 0.044(3) Uani 1 1 d . . .
H86A H -0.1005 0.2230 0.4139 0.053 Uiso 1 1 calc R . .
C87 C -0.2362(12) 0.2234(3) 0.3643(7) 0.065(4) Uani 1 1 d . . .
H87A H -0.2175 0.2131 0.3241 0.078 Uiso 1 1 calc R . .
C88 C -0.3323(12) 0.2323(3) 0.3690(8) 0.069(5) Uani 1 1 d . . .
H88A H -0.3791 0.2283 0.3315 0.083 Uiso 1 1 calc R . .
C89 C -0.3605(10) 0.2464(3) 0.4262(8) 0.061(4) Uani 1 1 d . . .
H89A H -0.4272 0.2524 0.4284 0.073 Uiso 1 1 calc R . .
C90 C -0.2953(10) 0.2524(3) 0.4812(7) 0.063(4) Uani 1 1 d . . .
H90A H -0.3172 0.2620 0.5219 0.075 Uiso 1 1 calc R . .
C91 C -0.1623(8) 0.19692(17) 0.5705(5) 0.031(2) Uani 1 1 d . . .
C92 C -0.2653(8) 0.19473(19) 0.5569(6) 0.030(2) Uani 1 1 d . . .
H92A H -0.3117 0.2050 0.5820 0.036 Uiso 1 1 calc R . .
C93 C -0.2979(9) 0.1773(2) 0.5065(6) 0.045(3) Uani 1 1 d . . .
H93A H -0.3675 0.1760 0.4973 0.054 Uiso 1 1 calc R . .
C94 C -0.2344(10) 0.1621(2) 0.4695(6) 0.053(4) Uani 1 1 d . . .
H94A H -0.2597 0.1504 0.4349 0.063 Uiso 1 1 calc R . .
C95 C -0.1358(9) 0.1635(2) 0.4821(6) 0.044(3) Uani 1 1 d . . .
H95A H -0.0912 0.1531 0.4556 0.053 Uiso 1 1 calc R . .
C96 C -0.0982(9) 0.18020(18) 0.5344(5) 0.035(3) Uani 1 1 d . . .
C97 C 0.1052(8) 0.17159(19) 0.4823(5) 0.034(3) Uani 1 1 d . . .
C98 C 0.0940(9) 0.1873(2) 0.4208(6) 0.043(3) Uani 1 1 d . . .
H98A H 0.0504 0.2011 0.4225 0.052 Uiso 1 1 calc R . .
C99 C 0.1472(10) 0.1821(3) 0.3586(6) 0.060(4) Uani 1 1 d . . .
H99A H 0.1378 0.1919 0.3159 0.072 Uiso 1 1 calc R . .
C100 C 0.2124(11) 0.1632(3) 0.3573(8) 0.069(5) Uani 1 1 d . . .
H10B H 0.2530 0.1608 0.3152 0.083 Uiso 1 1 calc R . .
C101 C 0.2215(10) 0.1473(2) 0.4155(7) 0.058(4) Uani 1 1 d . . .
H10C H 0.2653 0.1335 0.4129 0.070 Uiso 1 1 calc R . .
C102 C 0.1665(9) 0.1516(2) 0.4776(7) 0.052(3) Uani 1 1 d . . .
H10D H 0.1713 0.1405 0.5178 0.062 Uiso 1 1 calc R . .
C103 C 0.0416(9) 0.15162(17) 0.6222(6) 0.032(3) Uani 1 1 d . . .
C104 C -0.0393(10) 0.1360(2) 0.6324(7) 0.055(3) Uani 1 1 d . . .
H10E H -0.1006 0.1392 0.6079 0.066 Uiso 1 1 calc R . .
C105 C -0.0302(10) 0.1154(2) 0.6789(8) 0.055(4) Uani 1 1 d . . .
H10F H -0.0868 0.1052 0.6880 0.066 Uiso 1 1 calc R . .
C106 C 0.0587(11) 0.1097(2) 0.7111(7) 0.056(4) Uani 1 1 d . . .
H10G H 0.0654 0.0951 0.7399 0.067 Uiso 1 1 calc R . .
C107 C 0.1367(10) 0.1250(2) 0.7017(7) 0.052(3) Uani 1 1 d . . .
H10H H 0.1986 0.1215 0.7250 0.062 Uiso 1 1 calc R . .
C108 C 0.1273(10) 0.1458(2) 0.6585(6) 0.045(3) Uani 1 1 d . . .
H10I H 0.1830 0.1566 0.6538 0.054 Uiso 1 1 calc R . .
C109 C -0.1781(8) 0.30677(17) 0.8804(6) 0.026(2) Uani 1 1 d . . .
H10J H -0.1368 0.3105 0.8394 0.032 Uiso 1 1 calc R . .
C110 C -0.2795(8) 0.30962(17) 0.8727(6) 0.034(3) Uani 1 1 d . . .
H11B H -0.3073 0.3150 0.8274 0.040 Uiso 1 1 calc R . .
C111 C -0.3419(8) 0.30440(19) 0.9335(7) 0.039(3) Uani 1 1 d . . .
H11C H -0.4121 0.3066 0.9311 0.047 Uiso 1 1 calc R . .
C112 C -0.2965(9) 0.2961(2) 0.9951(7) 0.040(3) Uani 1 1 d . . .
H11D H -0.3355 0.2921 1.0371 0.048 Uiso 1 1 calc R . .
C113 C -0.1938(7) 0.2933(2) 0.9980(6) 0.032(2) Uani 1 1 d . . .
H11E H -0.1644 0.2871 1.0417 0.039 Uiso 1 1 calc R . .
C114 C 0.3449(7) 0.23222(18) 0.9033(6) 0.030(2) Uani 1 1 d . . .
H11F H 0.2826 0.2249 0.9158 0.036 Uiso 1 1 calc R . .
C115 C 0.4285(8) 0.2173(2) 0.8991(6) 0.038(3) Uani 1 1 d . . .
H11G H 0.4232 0.2001 0.9091 0.045 Uiso 1 1 calc R . .
C116 C 0.5204(9) 0.2274(2) 0.8804(6) 0.040(3) Uani 1 1 d . . .
H11H H 0.5790 0.2175 0.8789 0.048 Uiso 1 1 calc R . .
C117 C 0.5231(8) 0.2525(2) 0.8641(5) 0.032(2) Uani 1 1 d . . .
H11I H 0.5834 0.2602 0.8485 0.038 Uiso 1 1 calc R . .
C118 C 0.4363(8) 0.26621(18) 0.8708(5) 0.029(2) Uani 1 1 d . . .
H11J H 0.4393 0.2835 0.8607 0.035 Uiso 1 1 calc R . .
C119 C -0.3330(9) 0.1855(2) 1.0176(6) 0.043(3) Uani 1 1 d . . .
H11K H -0.3412 0.1702 0.9922 0.051 Uiso 1 1 calc R . .
C120 C -0.4172(9) 0.1945(3) 1.0517(7) 0.057(4) Uani 1 1 d . . .
H12B H -0.4779 0.1855 1.0539 0.068 Uiso 1 1 calc R . .
C121 C -0.4065(10) 0.2184(3) 1.0832(8) 0.066(4) Uani 1 1 d . . .
H12C H -0.4613 0.2267 1.1058 0.080 Uiso 1 1 calc R . .
C122 C -0.3130(9) 0.2293(2) 1.0798(7) 0.059(4) Uani 1 1 d . . .
H12D H -0.3026 0.2454 1.1000 0.070 Uiso 1 1 calc R . .
C123 C -0.2355(9) 0.2169(2) 1.0472(6) 0.043(3) Uani 1 1 d . . .
H12E H -0.1716 0.2245 1.0474 0.051 Uiso 1 1 calc R . .
C124 C 0.3141(8) 0.14693(17) 0.9406(6) 0.032(2) Uani 1 1 d . . .
H12F H 0.3087 0.1413 0.9899 0.038 Uiso 1 1 calc R . .
C125 C 0.4045(8) 0.14613(19) 0.9086(7) 0.041(3) Uani 1 1 d . . .
H12G H 0.4600 0.1401 0.9357 0.049 Uiso 1 1 calc R . .
C126 C 0.4178(9) 0.1538(2) 0.8389(7) 0.048(3) Uani 1 1 d . . .
H12H H 0.4811 0.1530 0.8156 0.058 Uiso 1 1 calc R . .
C127 C 0.3331(9) 0.1631(2) 0.8022(6) 0.042(3) Uani 1 1 d . . .
H12I H 0.3377 0.1692 0.7534 0.051 Uiso 1 1 calc R . .
C128 C 0.2431(8) 0.1631(2) 0.8393(6) 0.034(3) Uani 1 1 d . . .
H12J H 0.1859 0.1692 0.8143 0.041 Uiso 1 1 calc R . .
C134 C 0.2840(8) 0.22057(19) 0.7000(6) 0.030(2) Uani 1 1 d . . .
H13A H 0.2437 0.2295 0.7337 0.036 Uiso 1 1 calc R . .
C135 C 0.3860(8) 0.2214(2) 0.7078(7) 0.041(3) Uani 1 1 d . . .
H13B H 0.4144 0.2312 0.7458 0.049 Uiso 1 1 calc R . .
C136 C 0.4471(9) 0.20839(19) 0.6620(6) 0.041(3) Uani 1 1 d . . .
H13C H 0.5176 0.2091 0.6672 0.049 Uiso 1 1 calc R . .
C137 C 0.4041(8) 0.19451(19) 0.6088(6) 0.036(3) Uani 1 1 d . . .
H13D H 0.4443 0.1850 0.5762 0.044 Uiso 1 1 calc R . .
C138 C 0.3048(8) 0.19420(18) 0.6024(6) 0.033(3) Uani 1 1 d . . .
H13E H 0.2770 0.1841 0.5649 0.039 Uiso 1 1 calc R . .
C139 C 0.0759(7) 0.24092(16) 0.9685(5) 0.017(2) Uani 1 1 d . . .
C140 C 0.0510(7) 0.21273(16) 0.9772(5) 0.019(2) Uani 1 1 d . . .
C141 C -0.0331(7) 0.17811(16) 0.8366(5) 0.016(2) Uani 1 1 d . . .
C142 C -0.0284(8) 0.19025(16) 0.7581(5) 0.020(2) Uani 1 1 d . . .
C143 C 0.0283(7) 0.25117(16) 0.7386(5) 0.018(2) Uani 1 1 d . . .
C144 C 0.0636(7) 0.26664(15) 0.8042(5) 0.017(2) Uani 1 1 d . . .
C201 C 0.5307(8) 0.95705(17) 0.9608(5) 0.027(2) Uani 1 1 d . . .
C202 C 0.6260(8) 0.9554(2) 0.9933(6) 0.035(3) Uani 1 1 d . . .
H20B H 0.6761 0.9668 0.9787 0.042 Uiso 1 1 calc R . .
C203 C 0.6495(8) 0.9375(2) 1.0462(6) 0.040(3) Uani 1 1 d . . .
H20C H 0.7157 0.9362 1.0646 0.048 Uiso 1 1 calc R . .
C204 C 0.5754(9) 0.9215(2) 1.0720(6) 0.039(3) Uani 1 1 d . . .
H20D H 0.5898 0.9100 1.1099 0.046 Uiso 1 1 calc R . .
C205 C 0.4806(8) 0.9227(2) 1.0418(6) 0.037(3) Uani 1 1 d . . .
H20E H 0.4308 0.9114 1.0579 0.045 Uiso 1 1 calc R . .
C206 C 0.4573(8) 0.94039(18) 0.9878(5) 0.027(2) Uani 1 1 d . . .
C207 C 0.3210(7) 0.90685(18) 0.9229(6) 0.033(3) Uani 1 1 d . . .
C208 C 0.2913(7) 0.88969(19) 0.9786(5) 0.031(2) Uani 1 1 d . . .
H20F H 0.2719 0.8955 1.0257 0.037 Uiso 1 1 calc R . .
C209 C 0.2910(8) 0.86460(19) 0.9634(6) 0.035(3) Uani 1 1 d . . .
H20G H 0.2691 0.8535 1.0005 0.042 Uiso 1 1 calc R . .
C210 C 0.3200(8) 0.8553(2) 0.8989(7) 0.039(3) Uani 1 1 d . . .
H21B H 0.3245 0.8379 0.8913 0.047 Uiso 1 1 calc R . .
C211 C 0.3437(8) 0.8721(2) 0.8427(7) 0.042(3) Uani 1 1 d . . .
H21C H 0.3584 0.8660 0.7950 0.050 Uiso 1 1 calc R . .
C212 C 0.3460(8) 0.89749(19) 0.8556(6) 0.034(3) Uani 1 1 d . . .
H21D H 0.3652 0.9085 0.8172 0.041 Uiso 1 1 calc R . .
C213 C 0.2467(9) 0.94424(19) 1.0199(6) 0.035(3) Uani 1 1 d . . .
C214 C 0.2713(9) 0.9577(2) 1.0829(6) 0.044(3) Uani 1 1 d . . .
H21E H 0.3386 0.9627 1.0900 0.053 Uiso 1 1 calc R . .
C215 C 0.2012(10) 0.9640(3) 1.1355(7) 0.056(4) Uani 1 1 d . . .
H21F H 0.2187 0.9738 1.1770 0.067 Uiso 1 1 calc R . .
C216 C 0.1032(14) 0.9554(3) 1.1254(8) 0.081(5) Uani 1 1 d . . .
H21G H 0.0542 0.9591 1.1614 0.097 Uiso 1 1 calc R . .
C217 C 0.0752(10) 0.9412(2) 1.0625(9) 0.062(4) Uani 1 1 d . . .
H21H H 0.0086 0.9356 1.0557 0.075 Uiso 1 1 calc R . .
C218 C 0.1488(9) 0.9358(2) 1.0121(7) 0.045(3) Uani 1 1 d . . .
H21I H 0.1322 0.9260 0.9705 0.054 Uiso 1 1 calc R . .
C219 C 0.2727(8) 0.99219(18) 0.9320(5) 0.028(2) Uani 1 1 d . . .
C220 C 0.1714(7) 0.99297(17) 0.9477(5) 0.025(2) Uani 1 1 d . . .
H22B H 0.1270 0.9829 0.9200 0.030 Uiso 1 1 calc R . .
C221 C 0.1336(9) 1.0079(2) 1.0019(6) 0.039(3) Uani 1 1 d . . .
H22C H 0.0637 1.0080 1.0103 0.047 Uiso 1 1 calc R . .
C222 C 0.1948(10) 1.0227(2) 1.0448(6) 0.046(3) Uani 1 1 d . . .
H22D H 0.1680 1.0323 1.0838 0.055 Uiso 1 1 calc R . .
C223 C 0.2959(9) 1.0232(2) 1.0294(5) 0.038(3) Uani 1 1 d . . .
H22E H 0.3398 1.0333 1.0573 0.046 Uiso 1 1 calc R . .
C224 C 0.3323(8) 1.00858(18) 0.9724(5) 0.029(2) Uani 1 1 d . . .
C225 C 0.5334(9) 1.0172(2) 1.0285(6) 0.041(3) Uani 1 1 d . . .
C226 C 0.5229(10) 1.0008(2) 1.0869(6) 0.051(4) Uani 1 1 d . . .
H22F H 0.4790 0.9870 1.0820 0.062 Uiso 1 1 calc R . .
C227 C 0.5745(13) 1.0039(3) 1.1520(7) 0.072(5) Uani 1 1 d . . .
H22G H 0.5644 0.9924 1.1908 0.086 Uiso 1 1 calc R . .
C228 C 0.6368(13) 1.0223(4) 1.1617(10) 0.091(6) Uani 1 1 d . . .
H22H H 0.6723 1.0241 1.2065 0.110 Uiso 1 1 calc R . .
C229 C 0.6492(12) 1.0385(3) 1.1061(11) 0.086(6) Uani 1 1 d . . .
H22I H 0.6941 1.0520 1.1135 0.104 Uiso 1 1 calc R . .
C230 C 0.5984(10) 1.0369(2) 1.0356(8) 0.062(4) Uani 1 1 d . . .
H23B H 0.6092 1.0486 0.9973 0.074 Uiso 1 1 calc R . .
C231 C 0.4682(7) 1.04102(18) 0.8965(6) 0.032(3) Uani 1 1 d . . .
C232 C 0.4022(9) 1.06075(19) 0.9152(7) 0.048(3) Uani 1 1 d . . .
H23C H 0.3529 1.0586 0.9522 0.058 Uiso 1 1 calc R . .
C233 C 0.4113(13) 1.0829(2) 0.8787(10) 0.087(5) Uani 1 1 d . . .
H23D H 0.3673 1.0961 0.8905 0.104 Uiso 1 1 calc R . .
C234 C 0.4821(11) 1.0864(2) 0.8257(8) 0.063(4) Uani 1 1 d . . .
H23E H 0.4862 1.1018 0.8009 0.076 Uiso 1 1 calc R . .
C235 C 0.5471(12) 1.0677(2) 0.8079(8) 0.070(5) Uani 1 1 d . . .
H23F H 0.5972 1.0703 0.7719 0.084 Uiso 1 1 calc R . .
C236 C 0.5392(9) 1.04507(19) 0.8430(7) 0.047(3) Uani 1 1 d . . .
H23G H 0.5836 1.0320 0.8300 0.056 Uiso 1 1 calc R . .
C237 C 0.4690(8) 1.07204(19) 0.5498(5) 0.031(3) Uani 1 1 d . . .
C238 C 0.5388(9) 1.09084(19) 0.5561(6) 0.040(3) Uani 1 1 d . A .
H23H H 0.6077 1.0869 0.5520 0.048 Uiso 1 1 calc R . .
C239 C 0.5108(12) 1.1154(2) 0.5684(7) 0.060(4) Uani 1 1 d . . .
H23I H 0.5610 1.1277 0.5738 0.073 Uiso 1 1 calc R A .
C240 C 0.4075(11) 1.1224(2) 0.5730(9) 0.079(5) Uani 1 1 d . A .
H24A H 0.3884 1.1391 0.5818 0.095 Uiso 1 1 calc R . .
C241 C 0.3389(11) 1.1043(2) 0.5642(7) 0.062(4) Uani 1 1 d . . .
H24B H 0.2698 1.1083 0.5666 0.074 Uiso 1 1 calc R A .
C242 C 0.3692(9) 1.07925(18) 0.5514(6) 0.036(3) Uani 1 1 d . A .
C243 C 0.2152(8) 1.05256(18) 0.6313(6) 0.033(3) Uani 1 1 d . . .
C244 C 0.2529(10) 1.0628(2) 0.6937(6) 0.052(3) Uani 1 1 d . B .
H24C H 0.3066 1.0743 0.6898 0.063 Uiso 1 1 calc R . .
C245 C 0.2151(13) 1.0571(3) 0.7642(8) 0.076(5) Uani 1 1 d . . .
H24D H 0.2443 1.0642 0.8069 0.091 Uiso 1 1 calc R B .
C246 C 0.1393(13) 1.0419(3) 0.7699(6) 0.064(4) Uani 1 1 d . B .
H24E H 0.1112 1.0388 0.8169 0.076 Uiso 1 1 calc R . .
C247 C 0.1001(13) 1.0305(2) 0.7104(8) 0.071(5) Uani 1 1 d . . .
H24F H 0.0484 1.0186 0.7165 0.085 Uiso 1 1 calc R B .
C248 C 0.1349(10) 1.0361(2) 0.6403(7) 0.056(4) Uani 1 1 d . B .
H24G H 0.1042 1.0288 0.5985 0.068 Uiso 1 1 calc R . .
C249 C 0.1797(8) 1.07199(18) 0.4848(6) 0.033(3) Uani 1 1 d . . .
C250 C 0.2000(9) 1.07778(17) 0.4115(6) 0.037(3) Uani 1 1 d . B .
H25A H 0.2622 1.0729 0.3912 0.045 Uiso 1 1 calc R . .
C251 C 0.1357(10) 1.0899(2) 0.3693(7) 0.049(3) Uani 1 1 d . . .
H25B H 0.1519 1.0935 0.3196 0.059 Uiso 1 1 calc R B .
C252 C 0.0450(10) 1.0972(2) 0.3980(8) 0.053(4) Uani 1 1 d . B .
H25C H -0.0013 1.1055 0.3668 0.063 Uiso 1 1 calc R . .
C253 C 0.0192(9) 1.0931(2) 0.4698(8) 0.054(3) Uani 1 1 d . . .
H25D H -0.0423 1.0989 0.4892 0.065 Uiso 1 1 calc R B .
C254 C 0.3425(9) 1.02731(17) 0.4008(5) 0.033(3) Uani 1 1 d . A .
C256 C 0.0876(9) 1.0800(2) 0.5136(7) 0.049(3) Uani 1 1 d . B .
H25E H 0.0715 1.0764 0.5633 0.058 Uiso 1 1 calc R . .
C255 C 0.2606(10) 1.02369(19) 0.3549(7) 0.046(3) Uani 1 1 d . . .
H25F H 0.1984 1.0190 0.3758 0.056 Uiso 1 1 calc R B .
C257 C 0.2677(13) 1.0267(2) 0.2782(7) 0.062(4) Uani 1 1 d . B .
H25G H 0.2123 1.0235 0.2471 0.074 Uiso 1 1 calc R . .
C258 C 0.3568(16) 1.0346(2) 0.2500(7) 0.073(5) Uani 1 1 d . . .
H25H H 0.3614 1.0372 0.1986 0.087 Uiso 1 1 calc R B .
C259 C 0.4387(11) 1.0387(2) 0.2916(7) 0.052(3) Uani 1 1 d . A .
H25I H 0.4995 1.0439 0.2698 0.062 Uiso 1 1 calc R . .
C260 C 0.4318(9) 1.03505(18) 0.3688(5) 0.035(3) Uani 1 1 d . A .
C261 C 0.5937(13) 1.0655(2) 0.3869(10) 0.029(3) Uiso 0.466(15) 1 d PGD A 1
C262 C 0.5370(12) 1.0871(3) 0.3817(10) 0.043(4) Uiso 0.466(15) 1 d PG A 1
H26B H 0.4687 1.0869 0.3958 0.052 Uiso 0.466(15) 1 calc PR A 1
C263 C 0.5801(15) 1.1089(2) 0.3560(10) 0.056(5) Uiso 0.466(15) 1 d PG A 1
H26C H 0.5414 1.1236 0.3524 0.067 Uiso 0.466(15) 1 calc PR A 1
C264 C 0.6800(15) 1.1091(2) 0.3354(10) 0.041(4) Uiso 0.466(15) 1 d PG A 1
H26D H 0.7095 1.1240 0.3178 0.049 Uiso 0.466(15) 1 calc PR A 1
C265 C 0.7367(12) 1.0876(3) 0.3405(11) 0.063(5) Uiso 0.466(15) 1 d PG A 1
H26E H 0.8049 1.0877 0.3265 0.076 Uiso 0.466(15) 1 calc PR A 1
C266 C 0.6935(12) 1.0658(3) 0.3663(11) 0.042(4) Uiso 0.466(15) 1 d PG A 1
H26F H 0.7322 1.0511 0.3698 0.051 Uiso 0.466(15) 1 calc PR A 1
C26A C 0.6250(11) 1.0610(2) 0.3884(9) 0.029(3) Uiso 0.534(15) 1 d PGD A 2
C26B C 0.5806(10) 1.0843(3) 0.3867(9) 0.043(4) Uiso 0.534(15) 1 d PG A 2
H26G H 0.5129 1.0862 0.4010 0.052 Uiso 0.534(15) 1 calc PR A 2
C26C C 0.6354(13) 1.1048(2) 0.3641(9) 0.056(5) Uiso 0.534(15) 1 d PG A 2
H26H H 0.6051 1.1207 0.3630 0.067 Uiso 0.534(15) 1 calc PR A 2
C26D C 0.7345(12) 1.1020(2) 0.3432(9) 0.041(4) Uiso 0.534(15) 1 d PG A 2
H26I H 0.7719 1.1161 0.3277 0.049 Uiso 0.534(15) 1 calc PR A 2
C26E C 0.7789(10) 1.0787(3) 0.3449(9) 0.063(5) Uiso 0.534(15) 1 d PG A 2
H26J H 0.8466 1.0768 0.3306 0.076 Uiso 0.534(15) 1 calc PR A 2
C26F C 0.7241(11) 1.0582(2) 0.3675(9) 0.042(4) Uiso 0.534(15) 1 d PG A 2
H26K H 0.7544 1.0423 0.3686 0.051 Uiso 0.534(15) 1 calc PR A 2
C267 C 0.6143(9) 1.0089(2) 0.3986(5) 0.035(3) Uani 1 1 d . A .
C268 C 0.5754(10) 0.99115(19) 0.3484(6) 0.042(3) Uani 1 1 d . . .
H26L H 0.5134 0.9941 0.3245 0.051 Uiso 1 1 calc R A .
C269 C 0.6283(10) 0.9696(2) 0.3344(6) 0.050(3) Uani 1 1 d . A .
H26M H 0.6022 0.9579 0.3007 0.060 Uiso 1 1 calc R . .
C270 C 0.7196(10) 0.9649(3) 0.3691(7) 0.056(4) Uani 1 1 d . . .
H27B H 0.7557 0.9502 0.3586 0.068 Uiso 1 1 calc R A .
C271 C 0.7555(10) 0.9814(3) 0.4171(7) 0.062(4) Uani 1 1 d . A .
H27C H 0.8172 0.9783 0.4412 0.075 Uiso 1 1 calc R . .
C272 C 0.7017(9) 1.0037(3) 0.4324(7) 0.057(4) Uani 1 1 d . . .
H27D H 0.7279 1.0151 0.4672 0.068 Uiso 1 1 calc R A .
C273 C 0.7153(7) 0.90263(16) 0.4829(5) 0.021(2) Uani 1 1 d . . .
C274 C 0.8166(8) 0.90516(19) 0.4664(6) 0.035(3) Uani 1 1 d . . .
H27E H 0.8599 0.9108 0.5042 0.042 Uiso 1 1 calc R . .
C275 C 0.8576(9) 0.89994(19) 0.3990(6) 0.037(3) Uani 1 1 d . . .
H27F H 0.9272 0.9020 0.3912 0.044 Uiso 1 1 calc R . .
C276 C 0.7979(8) 0.89180(19) 0.3433(6) 0.034(3) Uani 1 1 d . . .
H27G H 0.8253 0.8882 0.2964 0.041 Uiso 1 1 calc R . .
C277 C 0.6989(8) 0.88886(19) 0.3559(5) 0.034(3) Uani 1 1 d . . .
H27H H 0.6575 0.8828 0.3174 0.041 Uiso 1 1 calc R . .
C278 C 0.6555(8) 0.89446(18) 0.4245(5) 0.027(2) Uani 1 1 d . . .
C279 C 0.4934(8) 0.85975(19) 0.4075(6) 0.036(3) Uani 1 1 d . . .
C280 C 0.3993(9) 0.8537(2) 0.3824(6) 0.044(3) Uani 1 1 d . . .
H28B H 0.3502 0.8663 0.3772 0.053 Uiso 1 1 calc R . .
C281 C 0.3761(9) 0.8293(2) 0.3647(7) 0.053(4) Uani 1 1 d . . .
H28C H 0.3106 0.8252 0.3489 0.064 Uiso 1 1 calc R . .
C282 C 0.4470(11) 0.8112(3) 0.3698(8) 0.070(5) Uani 1 1 d . . .
H28D H 0.4326 0.7945 0.3561 0.084 Uiso 1 1 calc R . .
C283 C 0.5376(11) 0.8176(2) 0.3947(8) 0.071(5) Uani 1 1 d . . .
H28E H 0.5867 0.8049 0.3985 0.085 Uiso 1 1 calc R . .
C284 C 0.5643(9) 0.8413(2) 0.4151(7) 0.048(3) Uani 1 1 d . . .
H28F H 0.6290 0.8448 0.4337 0.058 Uiso 1 1 calc R . .
C285 C 0.4636(9) 0.9104(2) 0.3674(6) 0.037(3) Uani 1 1 d . . .
C286 C 0.4157(9) 0.9327(2) 0.3815(6) 0.042(3) Uani 1 1 d . . .
H28G H 0.4069 0.9374 0.4314 0.050 Uiso 1 1 calc R . .
C287 C 0.3804(10) 0.9484(2) 0.3286(7) 0.055(3) Uani 1 1 d . . .
H28H H 0.3487 0.9636 0.3411 0.066 Uiso 1 1 calc R . .
C288 C 0.3925(11) 0.9413(3) 0.2555(9) 0.077(5) Uani 1 1 d . . .
H28I H 0.3703 0.9519 0.2171 0.093 Uiso 1 1 calc R . .
C289 C 0.4353(11) 0.9195(4) 0.2394(7) 0.083(6) Uani 1 1 d . . .
H28J H 0.4421 0.9146 0.1895 0.099 Uiso 1 1 calc R . .
C290 C 0.4700(9) 0.9039(3) 0.2945(6) 0.053(3) Uani 1 1 d . . .
H29B H 0.4986 0.8883 0.2816 0.064 Uiso 1 1 calc R . .
C291 C 0.5056(7) 0.86340(15) 0.5799(5) 0.020(2) Uani 1 1 d . . .
C292 C 0.4365(7) 0.84539(17) 0.5647(6) 0.028(2) Uani 1 1 d . . .
H29C H 0.3744 0.8500 0.5436 0.033 Uiso 1 1 calc R . .
C293 C 0.4558(8) 0.81954(18) 0.5799(6) 0.036(3) Uani 1 1 d . . .
H29D H 0.4065 0.8074 0.5691 0.044 Uiso 1 1 calc R . .
C294 C 0.5446(10) 0.8126(2) 0.6097(6) 0.046(3) Uani 1 1 d . . .
H29E H 0.5573 0.7955 0.6191 0.055 Uiso 1 1 calc R . .
C295 C 0.6161(8) 0.82994(18) 0.6263(6) 0.033(3) Uani 1 1 d . . .
H29F H 0.6775 0.8250 0.6481 0.039 Uiso 1 1 calc R . .
C296 C 0.5969(8) 0.85574(17) 0.6103(5) 0.030(2) Uani 1 1 d . . .
C297 C 0.8044(7) 0.86424(16) 0.6321(5) 0.022(2) Uani 1 1 d . . .
C298 C 0.8305(8) 0.85283(18) 0.5642(6) 0.032(3) Uani 1 1 d . . .
H29G H 0.7876 0.8544 0.5229 0.039 Uiso 1 1 calc R . .
C299 C 0.9174(8) 0.8396(2) 0.5585(6) 0.036(3) Uani 1 1 d . . .
H29H H 0.9346 0.8318 0.5134 0.043 Uiso 1 1 calc R . .
C300 C 0.9810(8) 0.83750(18) 0.6197(6) 0.036(3) Uani 1 1 d . . .
H30B H 1.0409 0.8281 0.6161 0.043 Uiso 1 1 calc R . .
C301 C 0.9571(8) 0.84885(18) 0.6837(5) 0.029(2) Uani 1 1 d . . .
H30C H 1.0009 0.8476 0.7247 0.035 Uiso 1 1 calc R . .
C302 C 0.8691(7) 0.86220(17) 0.6897(5) 0.026(2) Uani 1 1 d . . .
H30D H 0.8534 0.8701 0.7349 0.031 Uiso 1 1 calc R . .
C303 C 0.6670(8) 0.88335(18) 0.7369(5) 0.031(3) Uani 1 1 d . . .
C304 C 0.7062(7) 0.90436(18) 0.7720(5) 0.027(2) Uani 1 1 d . . .
H30E H 0.7435 0.9163 0.7451 0.033 Uiso 1 1 calc R . .
C305 C 0.6902(8) 0.90743(19) 0.8449(5) 0.033(3) Uani 1 1 d . . .
H30F H 0.7163 0.9217 0.8687 0.039 Uiso 1 1 calc R . .
C306 C 0.6373(9) 0.8904(2) 0.8854(6) 0.041(3) Uani 1 1 d . . .
H30G H 0.6253 0.8931 0.9362 0.049 Uiso 1 1 calc R . .
C307 C 0.6030(9) 0.8702(3) 0.8523(6) 0.048(3) Uani 1 1 d . . .
H30H H 0.5688 0.8581 0.8807 0.058 Uiso 1 1 calc R . .
C308 C 0.6154(8) 0.86616(19) 0.7787(5) 0.032(3) Uani 1 1 d . . .
H30I H 0.5888 0.8517 0.7564 0.038 Uiso 1 1 calc R . .
C309 C 0.7208(8) 0.97463(19) 0.8036(6) 0.038(3) Uani 1 1 d . . .
H30J H 0.6818 0.9651 0.7704 0.045 Uiso 1 1 calc R . .
C310 C 0.8238(10) 0.9746(2) 0.7949(7) 0.048(3) Uani 1 1 d . . .
H31A H 0.8543 0.9646 0.7583 0.058 Uiso 1 1 calc R . .
C311 C 0.8819(9) 0.9896(2) 0.8412(7) 0.047(3) Uani 1 1 d . . .
H31B H 0.9525 0.9898 0.8367 0.057 Uiso 1 1 calc R . .
C312 C 0.8337(9) 1.0040(2) 0.8937(7) 0.048(3) Uani 1 1 d . . .
H31C H 0.8699 1.0150 0.9245 0.057 Uiso 1 1 calc R . .
C313 C 0.7302(9) 1.0017(2) 0.8996(6) 0.041(3) Uani 1 1 d . . .
H31D H 0.6975 1.0109 0.9369 0.049 Uiso 1 1 calc R . .
C319 C 0.7347(9) 1.0534(2) 0.5660(7) 0.045(3) Uani 1 1 d . A .
H31E H 0.7269 1.0603 0.5182 0.053 Uiso 1 1 calc R . .
C320 C 0.8281(11) 1.0567(2) 0.6044(9) 0.067(4) Uani 1 1 d . . .
H32B H 0.8817 1.0651 0.5810 0.080 Uiso 1 1 calc R A .
C321 C 0.8397(10) 1.0479(2) 0.6731(8) 0.055(3) Uani 1 1 d . A .
H32C H 0.8992 1.0505 0.7004 0.066 Uiso 1 1 calc R . .
C322 C 0.7604(9) 1.0349(2) 0.7011(7) 0.045(3) Uani 1 1 d . . .
H32D H 0.7659 1.0281 0.7490 0.054 Uiso 1 1 calc R A .
C323 C 0.6748(8) 1.03152(18) 0.6634(6) 0.035(3) Uani 1 1 d . A .
H32E H 0.6231 1.0220 0.6853 0.042 Uiso 1 1 calc R . .
C324 C 0.2522(8) 0.89891(18) 0.5021(6) 0.032(3) Uani 1 1 d . . .
H32F H 0.2811 0.9041 0.4571 0.038 Uiso 1 1 calc R . .
C325 C 0.1495(8) 0.8968(2) 0.5054(7) 0.043(3) Uani 1 1 d . . .
H32G H 0.1090 0.9007 0.4641 0.052 Uiso 1 1 calc R . .
C326 C 0.1078(8) 0.88894(19) 0.5705(6) 0.036(3) Uani 1 1 d . . .
H32H H 0.0376 0.8871 0.5750 0.044 Uiso 1 1 calc R . .
C327 C 0.1698(8) 0.8837(2) 0.6289(6) 0.040(3) Uani 1 1 d . . .
H32I H 0.1438 0.8782 0.6746 0.047 Uiso 1 1 calc R . .
C328 C 0.2702(8) 0.88682(18) 0.6187(6) 0.033(3) Uani 1 1 d . . .
H32J H 0.3125 0.8834 0.6593 0.040 Uiso 1 1 calc R . .
C329 C 0.7824(9) 0.96429(18) 0.5978(5) 0.034(3) Uani 1 1 d . . .
H32K H 0.7189 0.9713 0.5876 0.041 Uiso 1 1 calc R . .
C330 C 0.8656(9) 0.9796(2) 0.6031(6) 0.042(3) Uani 1 1 d . . .
H33B H 0.8568 0.9970 0.5966 0.051 Uiso 1 1 calc R . .
C331 C 0.9553(9) 0.9712(2) 0.6165(6) 0.046(3) Uani 1 1 d . . .
H33C H 1.0119 0.9818 0.6167 0.055 Uiso 1 1 calc R . .
C332 C 0.9635(8) 0.9452(2) 0.6310(6) 0.038(3) Uani 1 1 d . . .
H33D H 1.0257 0.9381 0.6444 0.045 Uiso 1 1 calc R . .
C333 C 0.8788(8) 0.9308(2) 0.6250(6) 0.034(3) Uani 1 1 d . . .
H33E H 0.8847 0.9135 0.6343 0.041 Uiso 1 1 calc R . .
C334 C 0.4041(8) 1.00197(16) 0.7452(5) 0.022(2) Uani 1 1 d . . .
C335 C 0.3984(7) 1.01391(16) 0.6677(5) 0.023(2) Uani 1 1 d . B .
C336 C 0.4874(8) 0.98104(18) 0.5232(5) 0.026(2) Uani 1 1 d . B .
C337 C 0.5164(8) 0.95343(16) 0.5311(5) 0.020(2) Uani 1 1 d . . .
C338 C 0.5086(8) 0.92696(16) 0.6947(5) 0.025(2) Uani 1 1 d . . .
C339 C 0.4696(7) 0.94142(16) 0.7625(5) 0.019(2) Uani 1 1 d . . .
O91 O 0.1789(11) 0.9951(3) 0.5120(8) 0.033(4) Uiso 0.50 1 d PD B 1
C911 C 0.170(2) 0.9738(4) 0.4638(14) 0.052(8) Uiso 0.50 1 d PD B 1
H91A H 0.1051 0.9659 0.4707 0.077 Uiso 0.50 1 calc PR B 1
H91B H 0.2232 0.9618 0.4756 0.077 Uiso 0.50 1 calc PR B 1
H91C H 0.1773 0.9792 0.4127 0.077 Uiso 0.50 1 calc PR B 1
N9 N 0.1922(10) 0.9966(3) 0.4824(8) 0.034(5) Uiso 0.50 1 d PG B 2
C314 C 0.2039(11) 0.9723(3) 0.4580(10) 0.047(8) Uiso 0.50 1 d PG B 2
H31F H 0.2660 0.9641 0.4643 0.056 Uiso 0.50 1 calc PR B 2
C315 C 0.1248(15) 0.9601(2) 0.4244(11) 0.090(10) Uiso 0.50 1 d PG B 2
H31G H 0.1328 0.9435 0.4078 0.108 Uiso 0.50 1 calc PR B 2
C316 C 0.0339(12) 0.9721(3) 0.4152(11) 0.101(11) Uiso 0.50 1 d PG B 2
H31H H -0.0202 0.9638 0.3922 0.121 Uiso 0.50 1 calc PR B 2
C317 C 0.0221(10) 0.9964(3) 0.4396(10) 0.066(8) Uiso 0.50 1 d PG B 2
H31I H -0.0400 1.0046 0.4333 0.079 Uiso 0.50 1 calc PR B 2
C318 C 0.1013(11) 1.0086(2) 0.4732(9) 0.049(6) Uiso 0.50 1 d PG B 2
H31J H 0.0933 1.0252 0.4899 0.059 Uiso 0.50 1 calc PR B 2
C1S C 0.7968(13) 0.9719(3) 0.1756(8) 0.085(5) Uani 1 1 d . . .
H1S1 H 0.7240 0.9701 0.1681 0.102 Uiso 1 1 calc R . .
H1S2 H 0.8074 0.9846 0.2141 0.102 Uiso 1 1 calc R . .
Cl1 Cl 0.8463(4) 0.94354(9) 0.2055(3) 0.1127(17) Uani 1 1 d . . .
Cl2 Cl 0.8513(4) 0.98180(10) 0.0945(3) 0.1179(17) Uani 1 1 d . . .
C2S C 0.1723(13) 0.8988(3) 0.2292(9) 0.086(5) Uani 1 1 d . . .
H2S1 H 0.2289 0.9105 0.2348 0.103 Uiso 1 1 calc R . .
H2S2 H 0.1346 0.9042 0.1852 0.103 Uiso 1 1 calc R . .
Cl3 Cl 0.1040(8) 0.9028(2) 0.2953(4) 0.250(5) Uani 1 1 d . . .
Cl4 Cl 0.2225(4) 0.87035(9) 0.2094(3) 0.1127(17) Uani 1 1 d . . .
C3S C 0.7174(11) 0.2934(3) 0.2820(8) 0.089(5) Uani 0.64(5) 1 d PD C 1
H3S1 H 0.7725 0.2818 0.2706 0.107 Uiso 0.64(5) 1 calc PR C 1
H3S2 H 0.6903 0.2885 0.3304 0.107 Uiso 0.64(5) 1 calc PR C 1
Cl5 Cl 0.7676(3) 0.32221(8) 0.2908(3) 0.0952(14) Uani 0.64(5) 1 d PD C 1
Cl6 Cl 0.6270(15) 0.2888(3) 0.2190(10) 0.102(5) Uani 0.64(5) 1 d PD C 1
C3SB C 0.7174(11) 0.2934(3) 0.2820(8) 0.089(5) Uani 0.36(5) 1 d P C 2
H3S3 H 0.7665 0.2809 0.2987 0.107 Uiso 0.36(5) 1 calc PR C 2
H3S4 H 0.6577 0.2921 0.3136 0.107 Uiso 0.36(5) 1 calc PR C 2
Cl5B Cl 0.7676(3) 0.32221(8) 0.2908(3) 0.0952(14) Uani 0.36(5) 1 d P C 2
Cl6B Cl 0.685(5) 0.2874(4) 0.1944(14) 0.107(14) Uani 0.36(5) 1 d PD C 2
C4S C 0.402(2) 0.2088(5) 0.3028(14) 0.157(9) Uiso 0.335(9) 1 d P D 1
H4S1 H 0.4530 0.1987 0.2780 0.188 Uiso 0.335(9) 1 calc PR D 1
H4S2 H 0.3346 0.2041 0.2846 0.188 Uiso 0.335(9) 1 calc PR D 1
Cl7 Cl 0.410(2) 0.2065(5) 0.4041(16) 0.206(5) Uiso 0.335(9) 1 d P D 1
Cl8 Cl 0.4253(9) 0.2423(2) 0.2920(6) 0.249(5) Uiso 0.335(9) 1 d P D 1
C4SB C 0.402(2) 0.2088(5) 0.3028(14) 0.157(9) Uiso 0.665(9) 1 d P D 2
H4S3 H 0.3328 0.2058 0.2851 0.188 Uiso 0.665(9) 1 calc PR D 2
H4S4 H 0.4012 0.2055 0.3563 0.188 Uiso 0.665(9) 1 calc PR D 2
Cl7B Cl 0.4895(11) 0.1824(2) 0.2559(7) 0.206(5) Uiso 0.665(9) 1 d P D 2
Cl8B Cl 0.4253(9) 0.2423(2) 0.2920(6) 0.249(5) Uiso 0.665(9) 1 d P D 2
C5S C 0.7932(8) 0.24135(19) 0.8749(6) 0.037(3) Uani 1 1 d . . .
H5S1 H 0.7389 0.2505 0.8988 0.056 Uiso 1 1 calc R . .
H5S2 H 0.8263 0.2522 0.8392 0.056 Uiso 1 1 calc R . .
H5S3 H 0.8416 0.2359 0.9119 0.056 Uiso 1 1 calc R . .
O1S O 0.7534(5) 0.22022(12) 0.8380(4) 0.0292(16) Uani 1 1 d . . .
H1S H 0.7937 0.2083 0.8416 0.044 Uiso 1 1 calc R . .
C7S C 0.2435(9) 0.9510(2) 0.6264(6) 0.043(3) Uani 1 1 d . . .
H7S1 H 0.2990 0.9568 0.5959 0.064 Uiso 1 1 calc R . .
H7S2 H 0.1976 0.9411 0.5962 0.064 Uiso 1 1 calc R . .
H7S3 H 0.2694 0.9407 0.6665 0.064 Uiso 1 1 calc R . .
O3S O 0.1913(5) 0.97192(13) 0.6563(4) 0.0391(19) Uani 1 1 d . . .
H3S H 0.2232 0.9850 0.6470 0.059 Uiso 1 1 calc R . .
O2SB O -0.0273(15) 1.0748(3) 0.2066(10) 0.073(4) Uiso 0.50 1 d PD E 1
C6SB C -0.039(4) 1.0572(7) 0.1498(19) 0.097(8) Uiso 0.50 1 d PD E 1
O2SA O -0.0729(14) 1.0372(3) 0.1327(10) 0.073(4) Uiso 0.50 1 d PD F 2
C6SA C -0.046(4) 1.0587(6) 0.176(2) 0.097(8) Uiso 0.50 1 d PD F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C19 Rh1 O1 174.3(3) . . ?
C19 Rh1 O11 93.6(3) . . ?
O1 Rh1 O11 80.6(2) . . ?
C19 Rh1 P1 87.7(3) . . ?
O1 Rh1 P1 98.05(18) . . ?
O11 Rh1 P1 173.59(18) . . ?
C19 Rh1 N1 92.2(3) . . ?
O1 Rh1 N1 87.0(3) . . ?
O11 Rh1 N1 83.1(3) . . ?
P1 Rh1 N1 103.1(2) . . ?
C19 Rh1 Rh2 97.3(3) . . ?
O1 Rh1 Rh2 82.46(16) . . ?
O11 Rh1 Rh2 85.48(16) . . ?
P1 Rh1 Rh2 88.13(7) . . ?
N1 Rh1 Rh2 165.59(19) . . ?
C1 Rh2 O2 88.3(3) . . ?
C1 Rh2 O12 170.2(3) . . ?
O2 Rh2 O12 81.9(2) . . ?
C1 Rh2 P2 94.7(3) . . ?
O2 Rh2 P2 171.46(18) . . ?
O12 Rh2 P2 95.19(17) . . ?
C1 Rh2 N2 94.1(3) . . ?
O2 Rh2 N2 84.6(3) . . ?
O12 Rh2 N2 83.5(3) . . ?
P2 Rh2 N2 103.1(2) . . ?
C1 Rh2 Rh1 97.4(3) . . ?
O2 Rh2 Rh1 85.39(16) . . ?
O12 Rh2 Rh1 83.41(17) . . ?
P2 Rh2 Rh1 86.29(7) . . ?
N2 Rh2 Rh1 164.5(2) . . ?
C55 Rh3 O3 92.0(3) . . ?
C55 Rh3 O5 173.5(3) . . ?
O3 Rh3 O5 81.5(2) . . ?
C55 Rh3 P3 91.1(3) . . ?
O3 Rh3 P3 172.29(19) . . ?
O5 Rh3 P3 95.31(18) . . ?
C55 Rh3 N3 89.7(4) . . ?
O3 Rh3 N3 84.3(3) . . ?
O5 Rh3 N3 89.5(3) . . ?
P3 Rh3 N3 102.8(2) . . ?
C55 Rh3 Rh4 97.6(3) . . ?
O3 Rh3 Rh4 85.33(17) . . ?
O5 Rh3 Rh4 82.10(17) . . ?
P3 Rh3 Rh4 87.27(7) . . ?
N3 Rh3 Rh4 167.5(2) . . ?
C37 Rh4 O6 90.6(3) . . ?
C37 Rh4 O4 174.3(3) . . ?
O6 Rh4 O4 83.7(2) . . ?
C37 Rh4 P4 93.0(3) . . ?
O6 Rh4 P4 172.08(18) . . ?
O4 Rh4 P4 92.73(17) . . ?
C37 Rh4 N4 96.3(3) . . ?
O6 Rh4 N4 84.5(3) . . ?
O4 Rh4 N4 82.3(3) . . ?
P4 Rh4 N4 102.1(2) . . ?
C37 Rh4 Rh3 96.7(3) . . ?
O6 Rh4 Rh3 86.06(17) . . ?
O4 Rh4 Rh3 83.81(17) . . ?
P4 Rh4 Rh3 86.51(7) . . ?
N4 Rh4 Rh3 164.0(2) . . ?
C91 Rh5 O7 91.1(3) . . ?
C91 Rh5 O9 172.5(3) . . ?
O7 Rh5 O9 81.6(2) . . ?
C91 Rh5 P5 88.4(3) . . ?
O7 Rh5 P5 177.3(2) . . ?
O9 Rh5 P5 98.96(18) . . ?
C91 Rh5 O61 93.4(4) . . ?
O7 Rh5 O61 79.1(2) . . ?
O9 Rh5 O61 83.4(2) . . ?
P5 Rh5 O61 103.49(18) . . ?
C91 Rh5 Rh6 96.9(3) . . ?
O7 Rh5 Rh6 87.19(18) . . ?
O9 Rh5 Rh6 84.72(18) . . ?
P5 Rh5 Rh6 90.28(8) . . ?
O61 Rh5 Rh6 163.04(17) . . ?
C73 Rh6 O10 89.1(3) . . ?
C73 Rh6 O8 173.3(3) . . ?
O10 Rh6 O8 84.3(2) . . ?
C73 Rh6 P6 94.2(3) . . ?
O10 Rh6 P6 172.73(19) . . ?
O8 Rh6 P6 92.50(17) . . ?
C73 Rh6 N6 94.2(3) . . ?
O10 Rh6 N6 84.2(3) . . ?
O8 Rh6 N6 84.6(3) . . ?
P6 Rh6 N6 102.0(2) . . ?
C73 Rh6 Rh5 96.0(3) . . ?
O10 Rh6 Rh5 85.09(18) . . ?
O8 Rh6 Rh5 84.05(18) . . ?
P6 Rh6 Rh5 88.11(8) . . ?
N6 Rh6 Rh5 165.1(2) . . ?
C219 Rh7 O13 92.7(3) . . ?
C219 Rh7 O23 174.0(3) . . ?
O13 Rh7 O23 81.5(2) . . ?
C219 Rh7 P7 87.9(3) . . ?
O13 Rh7 P7 177.6(2) . . ?
O23 Rh7 P7 97.94(18) . . ?
C219 Rh7 O71 93.5(3) . . ?
O13 Rh7 O71 77.5(2) . . ?
O23 Rh7 O71 83.9(2) . . ?
P7 Rh7 O71 104.75(18) . . ?
C219 Rh7 Rh8 96.5(3) . . ?
O13 Rh7 Rh8 87.18(18) . . ?
O23 Rh7 Rh8 84.72(17) . . ?
P7 Rh7 Rh8 90.47(8) . . ?
O71 Rh7 Rh8 162.09(17) . . ?
C201 Rh8 O24 88.3(3) . . ?
C201 Rh8 O14 171.3(3) . . ?
O24 Rh8 O14 83.0(2) . . ?
C201 Rh8 P8 92.7(3) . . ?
O24 Rh8 P8 173.9(2) . . ?
O14 Rh8 P8 95.94(18) . . ?
C201 Rh8 N8 94.9(4) . . ?
O24 Rh8 N8 83.8(3) . . ?
O14 Rh8 N8 84.2(3) . . ?
P8 Rh8 N8 102.1(2) . . ?
C201 Rh8 Rh7 96.0(3) . . ?
O24 Rh8 Rh7 85.55(18) . . ?
O14 Rh8 Rh7 83.33(18) . . ?
P8 Rh8 Rh7 88.34(8) . . ?
N8 Rh8 Rh7 164.5(2) . . ?
C254 Rh9 O17 89.8(3) . . ?
C254 Rh9 O15 172.5(3) . . ?
O17 Rh9 O15 82.7(2) . . ?
C254 Rh9 P9 95.1(3) . . ?
O17 Rh9 P9 172.8(2) . . ?
O15 Rh9 P9 92.40(18) . . ?
C254 Rh9 N9 87.2(5) . . ?
O17 Rh9 N9 83.5(4) . . ?
O15 Rh9 N9 91.3(4) . . ?
P9 Rh9 N9 102.1(4) . . ?
C254 Rh9 O91 100.2(5) . . ?
O17 Rh9 O91 86.3(4) . . ?
O15 Rh9 O91 78.8(4) . . ?
P9 Rh9 O91 98.0(3) . . ?
N9 Rh9 O91 13.3(5) . . ?
C254 Rh9 Rh10 97.5(3) . . ?
O17 Rh9 Rh10 86.17(18) . . ?
O15 Rh9 Rh10 82.78(17) . . ?
P9 Rh9 Rh10 87.88(8) . . ?
N9 Rh9 Rh10 168.7(4) . . ?
O91 Rh9 Rh10 160.8(3) . . ?
C237 Rh10 O16 89.2(3) . . ?
C237 Rh10 O18 172.7(3) . . ?
O16 Rh10 O18 83.5(2) . . ?
C237 Rh10 P10 94.9(3) . . ?
O16 Rh10 P10 172.59(19) . . ?
O18 Rh10 P10 92.39(18) . . ?
C237 Rh10 N10 95.1(4) . . ?
O16 Rh10 N10 83.1(3) . . ?
O18 Rh10 N10 83.4(3) . . ?
P10 Rh10 N10 102.6(2) . . ?
C237 Rh10 Rh9 96.8(3) . . ?
O16 Rh10 Rh9 86.74(18) . . ?
O18 Rh10 Rh9 83.44(18) . . ?
P10 Rh10 Rh9 86.66(8) . . ?
N10 Rh10 Rh9 164.2(2) . . ?
C291 Rh11 O19 173.4(3) . . ?
C291 Rh11 O21 93.6(3) . . ?
O19 Rh11 O21 79.8(2) . . ?
C291 Rh11 P11 87.9(3) . . ?
O19 Rh11 P11 98.66(17) . . ?
O21 Rh11 P11 173.71(19) . . ?
C291 Rh11 N11 92.7(3) . . ?
O19 Rh11 N11 85.9(3) . . ?
O21 Rh11 N11 82.6(3) . . ?
P11 Rh11 N11 103.5(2) . . ?
C291 Rh11 Rh12 97.7(3) . . ?
O19 Rh11 Rh12 82.55(18) . . ?
O21 Rh11 Rh12 85.82(18) . . ?
P11 Rh11 Rh12 87.93(8) . . ?
N11 Rh11 Rh12 164.87(19) . . ?
C273 Rh12 O20 90.3(3) . . ?
C273 Rh12 O22 171.7(3) . . ?
O20 Rh12 O22 81.5(2) . . ?
C273 Rh12 P12 93.1(3) . . ?
O20 Rh12 P12 171.57(19) . . ?
O22 Rh12 P12 95.21(17) . . ?
C273 Rh12 N12 95.3(3) . . ?
O20 Rh12 N12 83.0(3) . . ?
O22 Rh12 N12 82.5(3) . . ?
P12 Rh12 N12 104.3(2) . . ?
C273 Rh12 Rh11 97.1(3) . . ?
O20 Rh12 Rh11 86.11(18) . . ?
O22 Rh12 Rh11 83.70(17) . . ?
P12 Rh12 Rh11 85.81(7) . . ?
N12 Rh12 Rh11 163.56(19) . . ?
C139 O1 Rh1 119.5(6) . . ?
C139 O2 Rh2 114.5(6) . . ?
C140 O3 Rh3 116.7(6) . . ?
C140 O4 Rh4 117.6(6) . . ?
C141 O5 Rh3 117.8(5) . . ?
C141 O6 Rh4 114.0(5) . . ?
C142 O7 Rh5 116.6(6) . . ?
C142 O8 Rh6 119.6(6) . . ?
C143 O9 Rh5 118.1(6) . . ?
C143 O10 Rh6 118.9(6) . . ?
C144 O11 Rh1 115.1(6) . . ?
C144 O12 Rh2 120.2(6) . . ?
C334 O13 Rh7 116.8(6) . . ?
C334 O14 Rh8 119.4(6) . . ?
C335 O15 Rh9 119.9(6) . . ?
C335 O16 Rh10 114.9(6) . . ?
C336 O17 Rh9 116.4(6) . . ?
C336 O18 Rh10 117.8(6) . . ?
C337 O19 Rh11 119.4(6) . . ?
C337 O20 Rh12 113.9(5) . . ?
C338 O21 Rh11 114.3(6) . . ?
C338 O22 Rh12 119.8(6) . . ?
C339 O23 Rh7 117.4(6) . . ?
C339 O24 Rh8 118.9(6) . . ?
C611 O61 Rh5 118.8(6) . . ?
C711 O71 Rh7 121.8(7) . . ?
C6 P1 C7 102.8(4) . . ?
C6 P1 C13 103.3(5) . . ?
C7 P1 C13 100.9(4) . . ?
C6 P1 Rh1 112.8(3) . . ?
C7 P1 Rh1 116.1(3) . . ?
C13 P1 Rh1 118.8(3) . . ?
C24 P2 C25 102.9(4) . . ?
C24 P2 C31 104.9(4) . . ?
C25 P2 C31 102.5(5) . . ?
C24 P2 Rh2 113.4(3) . . ?
C25 P2 Rh2 119.6(3) . . ?
C31 P2 Rh2 111.9(3) . . ?
C42 P3 C43 104.3(4) . . ?
C42 P3 C49 106.5(5) . . ?
C43 P3 C49 100.0(5) . . ?
C42 P3 Rh3 112.3(3) . . ?
C43 P3 Rh3 119.3(3) . . ?
C49 P3 Rh3 112.9(4) . . ?
C60 P4 C61 103.7(5) . . ?
C60 P4 C67 104.3(4) . . ?
C61 P4 C67 101.1(4) . . ?
C60 P4 Rh4 112.3(3) . . ?
C61 P4 Rh4 121.1(3) . . ?
C67 P4 Rh4 112.5(3) . . ?
C85 P5 C79 101.3(5) . . ?
C85 P5 C78 105.6(5) . . ?
C79 P5 C78 102.2(4) . . ?
C85 P5 Rh5 114.9(3) . . ?
C79 P5 Rh5 121.1(3) . . ?
C78 P5 Rh5 110.2(3) . . ?
C96 P6 C103 104.8(5) . . ?
C96 P6 C97 105.4(5) . . ?
C103 P6 C97 102.7(5) . . ?
C96 P6 Rh6 113.0(3) . . ?
C103 P6 Rh6 111.0(3) . . ?
C97 P6 Rh6 118.6(3) . . ?
C206 P7 C213 105.0(5) . . ?
C206 P7 C207 101.1(5) . . ?
C213 P7 C207 102.0(5) . . ?
C206 P7 Rh7 111.3(3) . . ?
C213 P7 Rh7 114.8(3) . . ?
C207 P7 Rh7 120.7(4) . . ?
C224 P8 C231 103.8(5) . . ?
C224 P8 C225 105.4(5) . . ?
C231 P8 C225 101.9(5) . . ?
C224 P8 Rh8 112.4(3) . . ?
C231 P8 Rh8 113.6(3) . . ?
C225 P8 Rh8 118.2(4) . . ?
C242 P9 C243 105.9(5) . . ?
C242 P9 C249 101.5(5) . . ?
C243 P9 C249 104.7(5) . . ?
C242 P9 Rh9 112.4(4) . . ?
C243 P9 Rh9 108.9(3) . . ?
C249 P9 Rh9 122.1(3) . . ?
C260 P10 C267 104.2(5) . . ?
C260 P10 C261 97.0(7) . . ?
C267 P10 C261 111.9(7) . . ?
C260 P10 C26A 108.0(6) . . ?
C267 P10 C26A 98.7(6) . . ?
C260 P10 Rh10 113.4(4) . . ?
C267 P10 Rh10 111.2(3) . . ?
C261 P10 Rh10 117.6(6) . . ?
C26A P10 Rh10 119.4(5) . . ?
C278 P11 C279 103.2(5) . . ?
C278 P11 C285 104.1(5) . . ?
C279 P11 C285 100.5(5) . . ?
C278 P11 Rh11 113.1(3) . . ?
C279 P11 Rh11 116.0(3) . . ?
C285 P11 Rh11 118.0(4) . . ?
C296 P12 C297 102.4(4) . . ?
C296 P12 C303 104.5(5) . . ?
C297 P12 C303 100.7(4) . . ?
C296 P12 Rh12 113.4(3) . . ?
C297 P12 Rh12 121.5(3) . . ?
C303 P12 Rh12 112.4(3) . . ?
C109 N1 C113 117.5(8) . . ?
C109 N1 Rh1 117.9(7) . . ?
C113 N1 Rh1 124.4(7) . . ?
C118 N2 C114 117.7(9) . . ?
C118 N2 Rh2 124.9(6) . . ?
C114 N2 Rh2 116.7(6) . . ?
C119 N3 C123 115.0(9) . . ?
C119 N3 Rh3 126.0(7) . . ?
C123 N3 Rh3 116.3(7) . . ?
C124 N4 C128 115.8(9) . . ?
C124 N4 Rh4 126.6(7) . . ?
C128 N4 Rh4 117.5(7) . . ?
C134 N6 C138 114.0(9) . . ?
C134 N6 Rh6 117.6(7) . . ?
C138 N6 Rh6 127.8(7) . . ?
C309 N8 C313 117.1(9) . . ?
C309 N8 Rh8 117.6(7) . . ?
C313 N8 Rh8 124.8(7) . . ?
C319 N10 C323 117.1(10) . . ?
C319 N10 Rh10 125.3(8) . . ?
C323 N10 Rh10 117.6(7) . . ?
C328 N11 C324 116.0(9) . . ?
C328 N11 Rh11 118.4(7) . . ?
C324 N11 Rh11 125.5(7) . . ?
C333 N12 C329 117.3(9) . . ?
C333 N12 Rh12 124.4(7) . . ?
C329 N12 Rh12 117.8(7) . . ?
C6 C1 C2 117.5(9) . . ?
C6 C1 Rh2 121.2(7) . . ?
C2 C1 Rh2 121.1(7) . . ?
C3 C2 C1 121.7(10) . . ?
C4 C3 C2 120.1(10) . . ?
C5 C4 C3 119.4(10) . . ?
C4 C5 C6 121.8(10) . . ?
C1 C6 C5 119.4(9) . . ?
C1 C6 P1 119.1(7) . . ?
C5 C6 P1 121.5(8) . . ?
C8 C7 C12 118.4(9) . . ?
C8 C7 P1 121.3(8) . . ?
C12 C7 P1 120.0(7) . . ?
C9 C8 C7 119.3(11) . . ?
C10 C9 C8 122.1(12) . . ?
C9 C10 C11 121.0(12) . . ?
C10 C11 C12 120.6(11) . . ?
C11 C12 C7 118.6(10) . . ?
C14 C13 C18 118.3(10) . . ?
C14 C13 P1 119.8(8) . . ?
C18 C13 P1 122.0(7) . . ?
C13 C14 C15 121.5(12) . . ?
C16 C15 C14 119.9(11) . . ?
C15 C16 C17 121.2(11) . . ?
C16 C17 C18 117.9(11) . . ?
C13 C18 C17 121.0(10) . . ?
C24 C19 C20 116.9(8) . . ?
C24 C19 Rh1 121.3(7) . . ?
C20 C19 Rh1 121.8(7) . . ?
C21 C20 C19 120.9(9) . . ?
C20 C21 C22 121.3(10) . . ?
C23 C22 C21 117.3(10) . . ?
C22 C23 C24 123.6(10) . . ?
C23 C24 C19 119.8(9) . . ?
C23 C24 P2 123.6(8) . . ?
C19 C24 P2 116.5(7) . . ?
C30 C25 C26 117.8(9) . . ?
C30 C25 P2 120.0(8) . . ?
C26 C25 P2 122.1(7) . . ?
C27 C26 C25 120.6(9) . . ?
C26 C27 C28 119.6(10) . . ?
C29 C28 C27 118.9(10) . . ?
C28 C29 C30 122.9(10) . . ?
C29 C30 C25 120.2(10) . . ?
C36 C31 C32 118.8(9) . . ?
C36 C31 P2 120.6(8) . . ?
C32 C31 P2 120.6(8) . . ?
C33 C32 C31 119.6(11) . . ?
C32 C33 C34 122.2(11) . . ?
C33 C34 C35 117.6(10) . . ?
C36 C35 C34 119.4(11) . . ?
C31 C36 C35 122.3(10) . . ?
C42 C37 C38 116.7(9) . . ?
C42 C37 Rh4 121.6(7) . . ?
C38 C37 Rh4 121.5(7) . . ?
C39 C38 C37 119.5(10) . . ?
C40 C39 C38 123.4(11) . . ?
C41 C40 C39 118.3(11) . . ?
C40 C41 C42 121.0(11) . . ?
C37 C42 C41 120.8(10) . . ?
C37 C42 P3 118.0(7) . . ?
C41 C42 P3 121.2(8) . . ?
C44 C43 C48 116.9(10) . . ?
C44 C43 P3 123.7(8) . . ?
C48 C43 P3 119.3(8) . . ?
C45 C44 C43 121.0(12) . . ?
C44 C45 C46 119.2(12) . . ?
C47 C46 C45 121.0(12) . . ?
C46 C47 C48 119.2(12) . . ?
C47 C48 C43 122.5(11) . . ?
C50 C49 C54 118.8(11) . . ?
C50 C49 P3 119.1(8) . . ?
C54 C49 P3 122.0(10) . . ?
C49 C50 C51 120.9(12) . . ?
C52 C51 C50 121.4(15) . . ?
C51 C52 C53 118.1(14) . . ?
C52 C53 C54 122.3(14) . . ?
C53 C54 C49 118.3(14) . . ?
C56 C55 C60 114.9(9) . . ?
C56 C55 Rh3 124.5(8) . . ?
C60 C55 Rh3 120.4(7) . . ?
C57 C56 C55 122.9(10) . . ?
C56 C57 C58 121.4(10) . . ?
C59 C58 C57 118.4(10) . . ?
C58 C59 C60 121.3(10) . . ?
C59 C60 C55 120.9(9) . . ?
C59 C60 P4 121.2(8) . . ?
C55 C60 P4 117.4(7) . . ?
C66 C61 C62 118.0(9) . . ?
C66 C61 P4 124.2(8) . . ?
C62 C61 P4 117.7(8) . . ?
C63 C62 C61 120.8(10) . . ?
C62 C63 C64 120.5(10) . . ?
C65 C64 C63 117.2(11) . . ?
C64 C65 C66 123.9(12) . . ?
C61 C66 C65 119.5(11) . . ?
C68 C67 C72 118.8(9) . . ?
C68 C67 P4 122.9(8) . . ?
C72 C67 P4 118.3(8) . . ?
C67 C68 C69 121.7(10) . . ?
C70 C69 C68 119.1(11) . . ?
C69 C70 C71 119.9(10) . . ?
C72 C71 C70 121.1(11) . . ?
C71 C72 C67 119.2(10) . . ?
C78 C73 C74 114.4(9) . . ?
C78 C73 Rh6 123.8(7) . . ?
C74 C73 Rh6 121.3(8) . . ?
C75 C74 C73 124.3(11) . . ?
C74 C75 C76 118.3(11) . . ?
C77 C76 C75 120.4(11) . . ?
C76 C77 C78 119.9(11) . . ?
C73 C78 C77 122.6(10) . . ?
C73 C78 P5 119.3(7) . . ?
C77 C78 P5 118.1(8) . . ?
C84 C79 C80 117.8(10) . . ?
C84 C79 P5 122.6(8) . . ?
C80 C79 P5 119.2(8) . . ?
C79 C80 C81 120.9(10) . . ?
C82 C81 C80 120.0(12) . . ?
C81 C82 C83 119.7(12) . . ?
C82 C83 C84 120.2(12) . . ?
C79 C84 C83 121.2(12) . . ?
C86 C85 C90 116.8(11) . . ?
C86 C85 P5 121.8(9) . . ?
C90 C85 P5 121.0(9) . . ?
C85 C86 C87 120.9(13) . . ?
C88 C87 C86 120.5(14) . . ?
C89 C88 C87 120.6(13) . . ?
C88 C89 C90 121.3(15) . . ?
C89 C90 C85 119.9(14) . . ?
C92 C91 C96 117.6(9) . . ?
C92 C91 Rh5 119.8(8) . . ?
C96 C91 Rh5 122.5(8) . . ?
C93 C92 C91 118.9(11) . . ?
C94 C93 C92 122.7(11) . . ?
C95 C94 C93 119.7(11) . . ?
C94 C95 C96 120.4(11) . . ?
C95 C96 C91 120.5(11) . . ?
C95 C96 P6 122.8(9) . . ?
C91 C96 P6 116.5(8) . . ?
C102 C97 C98 119.2(10) . . ?
C102 C97 P6 124.4(9) . . ?
C98 C97 P6 116.4(8) . . ?
C99 C98 C97 118.7(12) . . ?
C100 C99 C98 120.7(13) . . ?
C99 C100 C101 121.3(12) . . ?
C100 C101 C102 119.1(13) . . ?
C97 C102 C101 120.9(12) . . ?
C108 C103 C104 117.0(10) . . ?
C108 C103 P6 121.9(8) . . ?
C104 C103 P6 121.0(10) . . ?
C103 C104 C105 119.7(13) . . ?
C106 C105 C104 121.0(12) . . ?
C107 C106 C105 119.1(11) . . ?
C106 C107 C108 120.2(13) . . ?
C103 C108 C107 122.9(11) . . ?
N1 C109 C110 123.5(10) . . ?
C109 C110 C111 118.8(10) . . ?
C112 C111 C110 116.7(10) . . ?
C111 C112 C113 120.9(11) . . ?
N1 C113 C112 122.5(10) . . ?
N2 C114 C115 121.9(10) . . ?
C114 C115 C116 120.4(10) . . ?
C117 C116 C115 117.3(10) . . ?
C116 C117 C118 118.7(10) . . ?
N2 C118 C117 124.0(9) . . ?
N3 C119 C120 128.7(11) . . ?
C119 C120 C121 115.0(12) . . ?
C122 C121 C120 117.2(12) . . ?
C123 C122 C121 119.9(12) . . ?
N3 C123 C122 123.9(11) . . ?
N4 C124 C125 124.3(10) . . ?
C124 C125 C126 121.1(11) . . ?
C125 C126 C127 116.7(11) . . ?
C128 C127 C126 118.2(11) . . ?
N4 C128 C127 123.9(10) . . ?
N6 C134 C135 122.1(10) . . ?
C136 C135 C134 121.3(11) . . ?
C137 C136 C135 117.8(11) . . ?
C138 C137 C136 119.5(10) . . ?
C137 C138 N6 125.3(10) . . ?
O1 C139 O2 128.1(9) . . ?
O1 C139 C140 116.6(8) . . ?
O2 C139 C140 115.2(8) . . ?
O4 C140 O3 128.8(8) . . ?
O4 C140 C139 116.4(8) . . ?
O3 C140 C139 114.7(8) . . ?
O6 C141 O5 128.8(8) . . ?
O6 C141 C142 115.2(8) . . ?
O5 C141 C142 116.0(7) . . ?
O8 C142 O7 128.4(9) . . ?
O8 C142 C141 116.3(8) . . ?
O7 C142 C141 115.3(8) . . ?
O10 C143 O9 126.2(8) . . ?
O10 C143 C144 115.4(8) . . ?
O9 C143 C144 118.4(8) . . ?
O12 C144 O11 127.9(8) . . ?
O12 C144 C143 113.5(8) . . ?
O11 C144 C143 118.6(8) . . ?
C202 C201 C206 116.2(9) . . ?
C202 C201 Rh8 120.1(8) . . ?
C206 C201 Rh8 123.3(8) . . ?
C203 C202 C201 122.4(11) . . ?
C204 C203 C202 119.7(11) . . ?
C205 C204 C203 119.5(10) . . ?
C204 C205 C206 120.7(11) . . ?
C205 C206 C201 121.2(10) . . ?
C205 C206 P7 120.0(8) . . ?
C201 C206 P7 118.5(7) . . ?
C212 C207 C208 117.8(9) . . ?
C212 C207 P7 121.6(8) . . ?
C208 C207 P7 120.5(8) . . ?
C209 C208 C207 119.5(10) . . ?
C210 C209 C208 122.9(10) . . ?
C209 C210 C211 117.6(10) . . ?
C212 C211 C210 121.3(11) . . ?
C207 C212 C211 120.6(10) . . ?
C214 C213 C218 118.3(11) . . ?
C214 C213 P7 121.7(9) . . ?
C218 C213 P7 119.7(9) . . ?
C215 C214 C213 122.4(13) . . ?
C214 C215 C216 117.5(14) . . ?
C215 C216 C217 121.9(14) . . ?
C218 C217 C216 117.4(14) . . ?
C217 C218 C213 122.4(13) . . ?
C220 C219 C224 115.5(9) . . ?
C220 C219 Rh7 120.4(8) . . ?
C224 C219 Rh7 124.0(8) . . ?
C221 C220 C219 121.9(10) . . ?
C220 C221 C222 121.7(11) . . ?
C223 C222 C221 118.4(10) . . ?
C222 C223 C224 119.0(11) . . ?
C223 C224 C219 123.2(10) . . ?
C223 C224 P8 120.8(9) . . ?
C219 C224 P8 116.0(8) . . ?
C230 C225 C226 118.8(11) . . ?
C230 C225 P8 123.0(10) . . ?
C226 C225 P8 118.2(9) . . ?
C227 C226 C225 121.9(14) . . ?
C228 C227 C226 121.8(17) . . ?
C227 C228 C229 118.1(17) . . ?
C228 C229 C230 124.4(16) . . ?
C225 C230 C229 115.1(14) . . ?
C236 C231 C232 118.6(10) . . ?
C236 C231 P8 120.0(8) . . ?
C232 C231 P8 121.3(8) . . ?
C233 C232 C231 118.6(12) . . ?
C234 C233 C232 121.6(13) . . ?
C233 C234 C235 120.6(12) . . ?
C234 C235 C236 119.3(13) . . ?
C231 C236 C235 121.3(11) . . ?
C238 C237 C242 116.3(10) . . ?
C238 C237 Rh10 122.5(8) . . ?
C242 C237 Rh10 121.1(8) . . ?
C237 C238 C239 121.7(12) . . ?
C238 C239 C240 121.3(12) . . ?
C241 C240 C239 117.2(12) . . ?
C240 C241 C242 120.5(13) . . ?
C237 C242 C241 122.7(10) . . ?
C237 C242 P9 118.7(8) . . ?
C241 C242 P9 118.5(9) . . ?
C244 C243 C248 116.3(11) . . ?
C244 C243 P9 123.8(10) . . ?
C248 C243 P9 119.3(9) . . ?
C243 C244 C245 122.5(14) . . ?
C246 C245 C244 119.1(14) . . ?
C245 C246 C247 121.5(14) . . ?
C246 C247 C248 120.4(15) . . ?
C247 C248 C243 120.1(13) . . ?
C250 C249 C256 117.3(10) . . ?
C250 C249 P9 120.4(9) . . ?
C256 C249 P9 122.2(8) . . ?
C251 C250 C249 122.4(12) . . ?
C250 C251 C252 119.6(12) . . ?
C253 C252 C251 122.5(12) . . ?
C252 C253 C256 117.2(12) . . ?
C255 C254 C260 117.9(10) . . ?
C255 C254 Rh9 121.2(9) . . ?
C260 C254 Rh9 120.8(8) . . ?
C249 C256 C253 120.9(11) . . ?
C254 C255 C257 121.6(13) . . ?
C258 C257 C255 117.9(13) . . ?
C259 C258 C257 123.4(13) . . ?
C258 C259 C260 118.5(14) . . ?
C254 C260 C259 120.6(11) . . ?
C254 C260 P10 118.1(8) . . ?
C259 C260 P10 120.8(10) . . ?
C262 C261 C266 120.0 . . ?
C262 C261 P10 121.6(9) . . ?
C266 C261 P10 118.4(9) . . ?
C261 C262 C263 120.0 . . ?
C264 C263 C262 120.0 . . ?
C263 C264 C265 120.0 . . ?
C266 C265 C264 120.0 . . ?
C265 C266 C261 120.0 . . ?
C26B C26A C26F 120.0 . . ?
C26B C26A P10 113.1(8) . . ?
C26F C26A P10 126.8(8) . . ?
C26A C26B C26C 120.0 . . ?
C26B C26C C26D 120.0 . . ?
C26E C26D C26C 120.0 . . ?
C26D C26E C26F 120.0 . . ?
C26E C26F C26A 120.0 . . ?
C272 C267 C268 117.9(11) . . ?
C272 C267 P10 120.4(9) . . ?
C268 C267 P10 121.3(9) . . ?
C269 C268 C267 119.6(12) . . ?
C268 C269 C270 121.2(12) . . ?
C271 C270 C269 119.2(13) . . ?
C270 C271 C272 120.3(13) . . ?
C267 C272 C271 121.7(12) . . ?
C274 C273 C278 115.0(8) . . ?
C274 C273 Rh12 122.0(7) . . ?
C278 C273 Rh12 122.2(7) . . ?
C275 C274 C273 124.1(10) . . ?
C276 C275 C274 119.7(11) . . ?
C277 C276 C275 119.1(9) . . ?
C276 C277 C278 121.9(10) . . ?
C273 C278 C277 120.2(9) . . ?
C273 C278 P11 117.5(7) . . ?
C277 C278 P11 122.2(8) . . ?
C280 C279 C284 119.4(10) . . ?
C280 C279 P11 121.0(9) . . ?
C284 C279 P11 119.3(9) . . ?
C279 C280 C281 120.3(12) . . ?
C282 C281 C280 120.4(11) . . ?
C283 C282 C281 117.9(11) . . ?
C282 C283 C284 124.4(15) . . ?
C283 C284 C279 117.6(13) . . ?
C290 C285 C286 115.5(10) . . ?
C290 C285 P11 121.9(10) . . ?
C286 C285 P11 122.5(8) . . ?
C287 C286 C285 124.5(11) . . ?
C286 C287 C288 117.6(13) . . ?
C289 C288 C287 120.0(13) . . ?
C288 C289 C290 121.1(13) . . ?
C285 C290 C289 121.3(13) . . ?
C292 C291 C296 117.4(8) . . ?
C292 C291 Rh11 121.6(7) . . ?
C296 C291 Rh11 121.0(7) . . ?
C291 C292 C293 121.6(9) . . ?
C294 C293 C292 119.9(10) . . ?
C293 C294 C295 120.7(10) . . ?
C294 C295 C296 119.1(10) . . ?
C291 C296 C295 121.2(9) . . ?
C291 C296 P12 116.3(7) . . ?
C295 C296 P12 122.2(8) . . ?
C302 C297 C298 118.5(9) . . ?
C302 C297 P12 124.6(7) . . ?
C298 C297 P12 116.9(7) . . ?
C299 C298 C297 120.0(10) . . ?
C298 C299 C300 119.7(10) . . ?
C301 C300 C299 120.2(10) . . ?
C300 C301 C302 120.2(10) . . ?
C297 C302 C301 121.4(9) . . ?
C308 C303 C304 118.5(9) . . ?
C308 C303 P12 122.7(8) . . ?
C304 C303 P12 118.8(8) . . ?
C305 C304 C303 119.1(10) . . ?
C304 C305 C306 121.7(10) . . ?
C307 C306 C305 119.0(10) . . ?
C306 C307 C308 122.1(11) . . ?
C307 C308 C303 119.7(11) . . ?
N8 C309 C310 123.5(10) . . ?
C309 C310 C311 118.9(11) . . ?
C312 C311 C310 118.4(11) . . ?
C311 C312 C313 117.7(11) . . ?
N8 C313 C312 124.3(11) . . ?
N10 C319 C320 121.3(11) . . ?
C321 C320 C319 120.5(12) . . ?
C320 C321 C322 115.8(13) . . ?
C323 C322 C321 122.8(12) . . ?
N10 C323 C322 122.4(11) . . ?
N11 C324 C325 124.3(11) . . ?
C326 C325 C324 117.7(11) . . ?
C327 C326 C325 118.8(10) . . ?
C328 C327 C326 117.6(11) . . ?
N11 C328 C327 125.6(11) . . ?
N12 C329 C330 120.9(10) . . ?
C331 C330 C329 122.9(11) . . ?
C330 C331 C332 116.4(11) . . ?
C333 C332 C331 118.4(10) . . ?
N12 C333 C332 123.9(10) . . ?
O14 C334 O13 129.0(9) . . ?
O14 C334 C335 115.5(8) . . ?
O13 C334 C335 115.3(9) . . ?
O15 C335 O16 126.9(9) . . ?
O15 C335 C334 118.5(8) . . ?
O16 C335 C334 114.6(8) . . ?
O17 C336 O18 129.2(9) . . ?
O17 C336 C337 114.7(9) . . ?
O18 C336 C337 116.1(9) . . ?
O19 C337 O20 128.0(8) . . ?
O19 C337 C336 116.4(9) . . ?
O20 C337 C336 115.6(8) . . ?
O22 C338 O21 127.9(8) . . ?
O22 C338 C339 115.4(8) . . ?
O21 C338 C339 116.7(9) . . ?
O23 C339 O24 127.9(8) . . ?
O23 C339 C338 117.6(9) . . ?
O24 C339 C338 114.4(8) . . ?
C911 O91 Rh9 118.0(16) . . ?
C314 N9 C318 120.0 . . ?
C314 N9 Rh9 117.8(8) . . ?
C318 N9 Rh9 120.2(8) . . ?
C315 C314 N9 120.0 . . ?
C314 C315 C316 120.0 . . ?
C317 C316 C315 120.0 . . ?
C318 C317 C316 120.0 . . ?
C317 C318 N9 120.0 . . ?
Cl2 C1S Cl1 112.0(8) . . ?
Cl3 C2S Cl4 121.8(11) . . ?
Cl6 C3S Cl5 118.8(11) . . ?
Cl8 C4S Cl7 99.3(16) . . ?
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 C19 2.019(9) . ?
Rh1 O1 2.162(6) . ?
Rh1 O11 2.164(6) . ?
Rh1 P1 2.224(3) . ?
Rh1 N1 2.258(8) . ?
Rh1 Rh2 2.5529(10) . ?
Rh2 C1 2.007(9) . ?
Rh2 O2 2.133(6) . ?
Rh2 O12 2.152(6) . ?
Rh2 P2 2.206(2) . ?
Rh2 N2 2.279(8) . ?
Rh3 C55 1.997(10) . ?
Rh3 O3 2.124(6) . ?
Rh3 O5 2.208(6) . ?
Rh3 P3 2.220(3) . ?
Rh3 N3 2.327(8) . ?
Rh3 Rh4 2.5622(10) . ?
Rh4 C37 2.022(9) . ?
Rh4 O6 2.136(6) . ?
Rh4 O4 2.173(6) . ?
Rh4 P4 2.215(3) . ?
Rh4 N4 2.268(8) . ?
Rh5 C91 2.023(10) . ?
Rh5 O7 2.136(6) . ?
Rh5 O9 2.175(6) . ?
Rh5 P5 2.231(3) . ?
Rh5 O61 2.349(7) . ?
Rh5 Rh6 2.5446(11) . ?
Rh6 C73 2.033(9) . ?
Rh6 O10 2.116(6) . ?
Rh6 O8 2.176(6) . ?
Rh6 P6 2.211(3) . ?
Rh6 N6 2.276(8) . ?
Rh7 C219 2.001(10) . ?
Rh7 O13 2.125(6) . ?
Rh7 O23 2.178(6) . ?
Rh7 P7 2.220(3) . ?
Rh7 O71 2.355(7) . ?
Rh7 Rh8 2.5423(11) . ?
Rh8 C201 2.005(9) . ?
Rh8 O24 2.098(6) . ?
Rh8 O14 2.181(6) . ?
Rh8 P8 2.219(3) . ?
Rh8 N8 2.280(8) . ?
Rh9 C254 2.017(10) . ?
Rh9 O17 2.129(6) . ?
Rh9 O15 2.205(6) . ?
Rh9 P9 2.208(3) . ?
Rh9 N9 2.326(12) . ?
Rh9 O91 2.470(15) . ?
Rh9 Rh10 2.5558(11) . ?
Rh10 C237 2.022(10) . ?
Rh10 O16 2.145(6) . ?
Rh10 O18 2.188(6) . ?
Rh10 P10 2.205(3) . ?
Rh10 N10 2.262(9) . ?
Rh11 C291 2.020(9) . ?
Rh11 O19 2.165(6) . ?
Rh11 O21 2.169(6) . ?
Rh11 P11 2.230(3) . ?
Rh11 N11 2.252(8) . ?
Rh11 Rh12 2.5535(11) . ?
Rh12 C273 2.013(8) . ?
Rh12 O20 2.142(6) . ?
Rh12 O22 2.147(6) . ?
Rh12 P12 2.214(2) . ?
Rh12 N12 2.277(8) . ?
O1 C139 1.229(11) . ?
O2 C139 1.246(11) . ?
O3 C140 1.267(11) . ?
O4 C140 1.249(11) . ?
O5 C141 1.257(10) . ?
O6 C141 1.245(10) . ?
O7 C142 1.267(11) . ?
O8 C142 1.252(11) . ?
O9 C143 1.271(11) . ?
O10 C143 1.246(11) . ?
O11 C144 1.264(10) . ?
O12 C144 1.237(10) . ?
O13 C334 1.245(11) . ?
O14 C334 1.239(12) . ?
O15 C335 1.246(11) . ?
O16 C335 1.286(11) . ?
O17 C336 1.247(12) . ?
O18 C336 1.258(12) . ?
O19 C337 1.251(11) . ?
O20 C337 1.271(11) . ?
O21 C338 1.276(11) . ?
O22 C338 1.260(12) . ?
O23 C339 1.251(11) . ?
O24 C339 1.257(11) . ?
O61 C611 1.431(13) . ?
O71 C711 1.395(14) . ?
P1 C6 1.803(11) . ?
P1 C7 1.838(9) . ?
P1 C13 1.848(10) . ?
P2 C24 1.809(9) . ?
P2 C25 1.829(10) . ?
P2 C31 1.835(10) . ?
P3 C42 1.813(10) . ?
P3 C43 1.839(10) . ?
P3 C49 1.855(12) . ?
P4 C60 1.804(10) . ?
P4 C61 1.840(10) . ?
P4 C67 1.850(10) . ?
P5 C85 1.814(11) . ?
P5 C79 1.848(10) . ?
P5 C78 1.863(11) . ?
P6 C96 1.818(12) . ?
P6 C103 1.846(11) . ?
P6 C97 1.858(11) . ?
P7 C206 1.814(11) . ?
P7 C213 1.830(11) . ?
P7 C207 1.848(10) . ?
P8 C224 1.820(11) . ?
P8 C231 1.837(11) . ?
P8 C225 1.847(11) . ?
P9 C242 1.820(11) . ?
P9 C243 1.821(11) . ?
P9 C249 1.847(10) . ?
P10 C260 1.797(12) . ?
P10 C267 1.844(11) . ?
P10 C261 1.861(10) . ?
P10 C26A 1.866(9) . ?
P11 C278 1.823(10) . ?
P11 C279 1.856(10) . ?
P11 C285 1.857(10) . ?
P12 C296 1.813(11) . ?
P12 C297 1.841(10) . ?
P12 C303 1.854(10) . ?
N1 C109 1.325(12) . ?
N1 C113 1.330(12) . ?
N2 C118 1.328(12) . ?
N2 C114 1.339(12) . ?
N3 C119 1.292(14) . ?
N3 C123 1.323(13) . ?
N4 C124 1.328(13) . ?
N4 C128 1.327(12) . ?
N6 C134 1.353(12) . ?
N6 C138 1.380(13) . ?
N8 C309 1.329(13) . ?
N8 C313 1.341(13) . ?
N10 C319 1.321(14) . ?
N10 C323 1.348(13) . ?
N11 C328 1.310(13) . ?
N11 C324 1.322(12) . ?
N12 C333 1.311(13) . ?
N12 C329 1.351(12) . ?
C1 C6 1.405(13) . ?
C1 C2 1.408(13) . ?
C2 C3 1.400(14) . ?
C3 C4 1.373(15) . ?
C4 C5 1.372(15) . ?
C5 C6 1.415(14) . ?
C7 C8 1.395(13) . ?
C7 C12 1.402(14) . ?
C8 C9 1.384(16) . ?
C9 C10 1.294(17) . ?
C10 C11 1.364(17) . ?
C11 C12 1.388(13) . ?
C13 C14 1.369(14) . ?
C13 C18 1.384(14) . ?
C14 C15 1.401(16) . ?
C15 C16 1.335(16) . ?
C16 C17 1.405(15) . ?
C17 C18 1.407(14) . ?
C19 C24 1.403(13) . ?
C19 C20 1.416(13) . ?
C20 C21 1.379(13) . ?
C21 C22 1.385(15) . ?
C22 C23 1.363(15) . ?
C23 C24 1.371(13) . ?
C25 C30 1.406(13) . ?
C25 C26 1.415(14) . ?
C26 C27 1.388(14) . ?
C27 C28 1.422(15) . ?
C28 C29 1.341(14) . ?
C29 C30 1.373(13) . ?
C31 C36 1.347(14) . ?
C31 C32 1.397(14) . ?
C32 C33 1.379(15) . ?
C33 C34 1.379(16) . ?
C34 C35 1.400(16) . ?
C35 C36 1.399(14) . ?
C37 C42 1.395(14) . ?
C37 C38 1.417(13) . ?
C38 C39 1.376(14) . ?
C39 C40 1.356(16) . ?
C40 C41 1.355(16) . ?
C41 C42 1.405(14) . ?
C43 C44 1.378(15) . ?
C43 C48 1.390(14) . ?
C44 C45 1.359(15) . ?
C45 C46 1.395(18) . ?
C46 C47 1.325(17) . ?
C47 C48 1.357(15) . ?
C49 C50 1.345(15) . ?
C49 C54 1.404(15) . ?
C50 C51 1.381(16) . ?
C51 C52 1.35(2) . ?
C52 C53 1.36(2) . ?
C53 C54 1.38(2) . ?
C55 C56 1.421(14) . ?
C55 C60 1.436(14) . ?
C56 C57 1.369(14) . ?
C57 C58 1.386(16) . ?
C58 C59 1.380(15) . ?
C59 C60 1.411(13) . ?
C61 C66 1.352(14) . ?
C61 C62 1.384(13) . ?
C62 C63 1.384(14) . ?
C63 C64 1.386(18) . ?
C64 C65 1.314(17) . ?
C65 C66 1.396(14) . ?
C67 C68 1.367(14) . ?
C67 C72 1.394(14) . ?
C68 C69 1.383(14) . ?
C69 C70 1.358(16) . ?
C70 C71 1.381(15) . ?
C71 C72 1.368(14) . ?
C73 C78 1.347(14) . ?
C73 C74 1.398(14) . ?
C74 C75 1.352(15) . ?
C75 C76 1.376(17) . ?
C76 C77 1.321(16) . ?
C77 C78 1.411(14) . ?
C79 C84 1.366(14) . ?
C79 C80 1.382(15) . ?
C80 C81 1.430(15) . ?
C81 C82 1.350(18) . ?
C82 C83 1.373(19) . ?
C83 C84 1.419(16) . ?
C85 C86 1.386(16) . ?
C85 C90 1.457(17) . ?
C86 C87 1.386(17) . ?
C87 C88 1.38(2) . ?
C88 C89 1.35(2) . ?
C89 C90 1.366(17) . ?
C91 C92 1.407(14) . ?
C91 C96 1.409(14) . ?
C92 C93 1.381(15) . ?
C93 C94 1.364(16) . ?
C94 C95 1.343(16) . ?
C95 C96 1.404(14) . ?
C97 C102 1.356(16) . ?
C97 C98 1.411(15) . ?
C98 C99 1.367(16) . ?
C99 C100 1.341(19) . ?
C100 C101 1.367(19) . ?
C101 C102 1.369(16) . ?
C103 C108 1.360(16) . ?
C103 C104 1.386(15) . ?
C104 C105 1.400(16) . ?
C105 C106 1.363(18) . ?
C106 C107 1.344(17) . ?
C107 C108 1.374(15) . ?
C109 C110 1.375(14) . ?
C110 C111 1.416(16) . ?
C111 C112 1.352(16) . ?
C112 C113 1.385(14) . ?
C114 C115 1.380(14) . ?
C115 C116 1.389(15) . ?
C116 C117 1.383(14) . ?
C117 C118 1.384(14) . ?
C119 C120 1.378(15) . ?
C120 C121 1.417(18) . ?
C121 C122 1.385(17) . ?
C122 C123 1.371(15) . ?
C124 C125 1.345(15) . ?
C125 C126 1.347(16) . ?
C126 C127 1.407(16) . ?
C127 C128 1.382(14) . ?
C134 C135 1.374(14) . ?
C135 C136 1.363(15) . ?
C136 C137 1.352(15) . ?
C137 C138 1.336(14) . ?
C139 C140 1.564(13) . ?
C141 C142 1.573(12) . ?
C143 C144 1.531(12) . ?
C201 C202 1.410(14) . ?
C201 C206 1.420(14) . ?
C202 C203 1.400(15) . ?
C203 C204 1.394(15) . ?
C204 C205 1.384(15) . ?
C205 C206 1.404(13) . ?
C207 C212 1.368(14) . ?
C207 C208 1.429(13) . ?
C208 C209 1.380(14) . ?
C209 C210 1.335(15) . ?
C210 C211 1.404(15) . ?
C211 C212 1.386(15) . ?
C213 C214 1.396(15) . ?
C213 C218 1.396(16) . ?
C214 C215 1.384(16) . ?
C215 C216 1.40(2) . ?
C216 C217 1.43(2) . ?
C217 C218 1.378(17) . ?
C219 C220 1.388(13) . ?
C219 C224 1.399(14) . ?
C220 C221 1.369(14) . ?
C221 C222 1.386(16) . ?
C222 C223 1.384(16) . ?
C223 C224 1.390(13) . ?
C225 C230 1.381(17) . ?
C225 C226 1.389(16) . ?
C226 C227 1.381(17) . ?
C227 C228 1.31(2) . ?
C228 C229 1.35(2) . ?
C229 C230 1.46(2) . ?
C231 C236 1.380(15) . ?
C231 C232 1.424(14) . ?
C232 C233 1.371(17) . ?
C233 C234 1.37(2) . ?
C234 C235 1.368(17) . ?
C235 C236 1.382(16) . ?
C237 C238 1.384(15) . ?
C237 C242 1.392(15) . ?
C238 C239 1.392(16) . ?
C239 C240 1.438(19) . ?
C240 C241 1.351(17) . ?
C241 C242 1.429(15) . ?
C243 C244 1.361(15) . ?
C243 C248 1.404(16) . ?
C244 C245 1.413(19) . ?
C245 C246 1.31(2) . ?
C246 C247 1.35(2) . ?
C247 C248 1.393(17) . ?
C249 C250 1.397(15) . ?
C249 C256 1.408(15) . ?
C250 C251 1.326(15) . ?
C251 C252 1.381(18) . ?
C252 C253 1.370(18) . ?
C253 C256 1.407(15) . ?
C254 C255 1.392(15) . ?
C254 C260 1.395(16) . ?
C255 C257 1.409(17) . ?
C257 C258 1.37(2) . ?
C258 C259 1.35(2) . ?
C259 C260 1.422(15) . ?
C261 C262 1.3900 . ?
C261 C266 1.3900 . ?
C262 C263 1.3900 . ?
C263 C264 1.3900 . ?
C264 C265 1.3900 . ?
C265 C266 1.3900 . ?
C26A C26B 1.3900 . ?
C26A C26F 1.3900 . ?
C26B C26C 1.3900 . ?
C26C C26D 1.3900 . ?
C26D C26E 1.3900 . ?
C26E C26F 1.3900 . ?
C267 C272 1.353(16) . ?
C267 C268 1.423(15) . ?
C268 C269 1.382(16) . ?
C269 C270 1.400(17) . ?
C270 C271 1.336(18) . ?
C271 C272 1.426(18) . ?
C273 C274 1.398(14) . ?
C273 C278 1.402(13) . ?
C274 C275 1.374(14) . ?
C275 C276 1.363(15) . ?
C276 C277 1.356(15) . ?
C277 C278 1.409(13) . ?
C279 C280 1.379(15) . ?
C279 C284 1.383(16) . ?
C280 C281 1.389(16) . ?
C281 C282 1.366(19) . ?
C282 C283 1.34(2) . ?
C283 C284 1.377(16) . ?
C285 C290 1.376(15) . ?
C285 C286 1.386(16) . ?
C286 C287 1.365(15) . ?
C287 C288 1.39(2) . ?
C288 C289 1.34(2) . ?
C289 C290 1.389(19) . ?
C291 C292 1.370(13) . ?
C291 C296 1.403(14) . ?
C292 C293 1.443(14) . ?
C293 C294 1.361(16) . ?
C294 C295 1.372(15) . ?
C295 C296 1.444(13) . ?
C297 C302 1.364(13) . ?
C297 C298 1.425(13) . ?
C298 C299 1.371(14) . ?
C299 C300 1.407(15) . ?
C300 C301 1.355(14) . ?
C301 C302 1.386(14) . ?
C303 C308 1.384(14) . ?
C303 C304 1.402(14) . ?
C304 C305 1.355(13) . ?
C305 C306 1.374(15) . ?
C306 C307 1.329(17) . ?
C307 C308 1.368(14) . ?
C309 C310 1.389(16) . ?
C310 C311 1.400(17) . ?
C311 C312 1.391(16) . ?
C312 C313 1.396(16) . ?
C319 C320 1.444(18) . ?
C320 C321 1.347(19) . ?
C321 C322 1.369(17) . ?
C322 C323 1.349(15) . ?
C324 C325 1.382(15) . ?
C325 C326 1.378(16) . ?
C326 C327 1.377(15) . ?
C327 C328 1.368(15) . ?
C329 C330 1.391(15) . ?
C330 C331 1.307(15) . ?
C331 C332 1.430(16) . ?
C332 C333 1.381(15) . ?
C334 C335 1.552(13) . ?
C336 C337 1.544(12) . ?
C338 C339 1.551(12) . ?
O91 C911 1.450(16) . ?
N9 C314 1.3900 . ?
N9 C318 1.3900 . ?
C314 C315 1.3900 . ?
C315 C316 1.3900 . ?
C316 C317 1.3900 . ?
C317 C318 1.3900 . ?
C1S Cl2 1.732(15) . ?
C1S Cl1 1.751(15) . ?
C2S Cl3 1.528(16) . ?
C2S Cl4 1.713(16) . ?
C3S Cl6 1.684(13) . ?
C3S Cl5 1.700(12) . ?
C4S Cl8 1.84(2) . ?
C4S Cl7 1.85(3) . ?
C5S O1S 1.425(12) . ?
C7S O3S 1.434(12) . ?
O2SB C6SB 1.410(10) . ?
O2SA C6SA 1.450(10) . ?
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
P1 Rh1 Rh2 P2 -103.61(9) . . . . ?
P1 Rh1 Rh2 C1 -9.4(3) . . . . ?
C19 Rh1 Rh2 P2 -16.2(3) . . . . ?
C19 Rh1 Rh2 C2 75.3(4) . . . . ?
O1 Rh1 Rh2 O2 -20.1(2) . . . . ?
P11 Rh1 Rh2 P12 6.428(6) . . . . ?
P3 Rh3 Rh4 P4 -108.14(10) . . . . ?
P3 Rh3 Rh4 C37 -15.5(3) . . . . ?
C55 Rh3 Rh4 P4 -17.4(3) . . . . ?
C55 Rh3 Rh4 C37 75.2(4) . . . . ?
O3 Rh3 Rh4 O4 -19.1(2) . . . . ?
O5 Rh3 Rh4 O6 -21.1(2) . . . . ?
P5 Rh5 Rh6 P6 -99.51(10) . . . . ?
P5 Rh5 Rh6 C73 -5.5(3) . . . . ?
C91 Rh5 Rh6 P6 -11.1(3) . . . . ?
C91 Rh5 Rh6 C73 82.9(4) . . . . ?
O7 Rh5 Rh6 O8 -13.0(2) . . . . ?
O9 Rh5 Rh6 O10 -15.9(2) . . . . ?
P7 Rh7 Rh8 P8 -97.74(10) . . . . ?
P7 Rh7 Rh8 C201 -5.2(3) . . . . ?
C219 Rh7 Rh8 P8 -9.8(3) . . . . ?
C219 Rh7 Rh8 C201 82.8(4) . . . . ?
O13 Rh7 Rh8 O14 -13.6(2) . . . . ?
O23 Rh7 Rh8 O24 -15.3(2) . . . . ?
P9 Rh9 Rh10 P10 -108.99(10) . . . . ?
P9 Rh9 Rh10 C237 -14.4(3) . . . . ?
C255 Rh9 Rh10 P10 -16.7(3) . . . . ?
C255 Rh9 Rh10 C237 77.9(4) . . . . ?
O15 Rh9 Rh10 O16 -18.3(2) . . . . ?
O17 Rh9 Rh10 O18 -17.6(2) . . . . ?
P11 Rh11 Rh12 P12 -104.43(10) . . . . ?
P11 Rh11 Rh12 C273 -11.8(3) . . . . ?
C291 Rh11 Rh12 P12 -16.8(3) . . . . ?
C291 Rh11 Rh12 C273 75.8(4) . . . . ?
O19 Rh11 Rh12 O20 -21.0(2) . . . . ?
O21 Rh11 Rh12 O22 -19.4(2) . . . . ?
