#------------------------------------------------------------------------------
#$Date: 2020-09-22 04:21:16 +0300 (Tue, 22 Sep 2020) $
#$Revision: 256606 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559132.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_1559132
loop_
_publ_author_name
'Lu, Ye'
'Liu, Dong'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 A Hierarchical Assembly Strategy for Near-Infrared Photothermal
 Conversion: Unconventional Heterogeneous Metalla[2]catenanes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04523C
_journal_year                    2020
_chemical_formula_sum            'C93 H110 F12 N4 O28 Rh4 S8'
_chemical_formula_weight         2627.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-08 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.315(8)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   71.953(14)
_cell_length_b                   17.886(5)
_cell_length_c                   37.342(8)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      45.33
_cell_measurement_theta_min      2.83
_cell_volume                     47766(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.1209
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       90
_diffrn_reflns_limit_h_min       -92
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            228175
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.205
_diffrn_reflns_theta_min         1.075
_exptl_absorpt_coefficient_mu    4.328
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       prism
_exptl_crystal_F_000             21376
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.438
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2144
_refine_ls_number_reflns         51861
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1541P)²+15.0752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2573
_refine_ls_wR_factor_ref         0.3086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24148
_reflns_number_total             51861
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04523c2.cif
_cod_data_source_block           Homo-4
_cod_original_cell_volume        47767(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1559132
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.283
_shelx_estimated_absorpt_t_max   0.846
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.65766(2) -0.12618(3) 0.18282(2) 0.08519(18) Uani 1 1 d . . . . .
Rh2 Rh 0.57201(2) -0.06964(4) 0.30081(2) 0.1130(3) Uani 1 1 d . . . . .
Rh3 Rh 0.73981(2) 0.68684(3) 0.28310(2) 0.08792(19) Uani 1 1 d . . . . .
Rh4 Rh 0.65474(2) 0.74454(3) 0.40045(2) 0.0922(2) Uani 1 1 d . . . . .
Rh5 Rh 0.58454(2) 0.13030(4) 0.07946(2) 0.1153(3) Uani 1 1 d . . . . .
Rh6 Rh 0.51364(2) 0.45790(5) 0.11894(2) 0.1231(3) Uani 1 1 d . . . . .
Rh7 Rh 0.69593(2) 0.23256(4) 0.46998(2) 0.0960(2) Uani 1 1 d . . . . .
Rh8 Rh 0.60605(2) 0.45032(5) 0.52403(3) 0.1391(4) Uani 1 1 d . . . . .
N1 N 0.66497(9) -0.0178(3) 0.20377(18) 0.0860(16) Uani 1 1 d . . . . .
N2 N 0.72361(10) 0.5902(4) 0.2667(3) 0.100(2) Uani 1 1 d . . . . .
N3 N 0.58567(13) 0.0312(4) 0.3175(3) 0.118(3) Uani 1 1 d . . . . .
N4 N 0.64527(10) 0.6390(3) 0.3805(2) 0.0913(18) Uani 1 1 d . . . . .
N5 N 0.59917(13) 0.1610(5) 0.13046(18) 0.109(2) Uani 1 1 d . . . . .
N6 N 0.67972(9) 0.2132(4) 0.42083(18) 0.0891(16) Uani 1 1 d . . . . .
N7 N 0.52850(13) 0.4574(5) 0.1697(3) 0.131(3) Uani 1 1 d . . . . .
N8 N 0.59659(12) 0.4235(5) 0.4705(3) 0.125(3) Uani 1 1 d . . . . .
O1 O 0.64968(8) -0.1467(3) 0.23474(13) 0.0894(14) Uani 1 1 d . . . . .
O2 O 0.62967(8) -0.0863(3) 0.17858(14) 0.0921(14) Uani 1 1 d . . . . .
O3 O 0.58002(10) -0.0486(3) 0.24841(17) 0.1086(17) Uani 1 1 d . . . . .
O4 O 0.59919(9) -0.1149(3) 0.30343(17) 0.1084(17) Uani 1 1 d . . . . .
O5 O 0.73175(7) 0.6704(3) 0.33482(15) 0.0927(14) Uani 1 1 d . . . . .
O6 O 0.71364(7) 0.7415(2) 0.28122(13) 0.0821(12) Uani 1 1 d . . . . .
O7 O 0.66229(7) 0.7665(3) 0.34810(13) 0.0845(12) Uani 1 1 d . . . . .
O8 O 0.68181(8) 0.6969(3) 0.40290(14) 0.1011(16) Uani 1 1 d . . . . .
O9 O 0.58038(9) 0.2476(3) 0.07292(15) 0.1012(15) Uani 1 1 d . . . . .
O10 O 0.55904(9) 0.1490(4) 0.10222(16) 0.1127(17) Uani 1 1 d . . . . .
O11 O 0.51649(8) 0.3397(4) 0.12092(18) 0.1175(19) Uani 1 1 d . . . . .
O12 O 0.53970(8) 0.4399(3) 0.09899(18) 0.1125(19) Uani 1 1 d . . . . .
O13 O 0.68412(7) 0.3420(3) 0.46917(14) 0.0945(14) Uani 1 1 d . . . . .
O14 O 0.67087(8) 0.2140(3) 0.49261(15) 0.1015(15) Uani 1 1 d . . . . .
O15 O 0.61849(10) 0.3416(4) 0.5271(2) 0.140(2) Uani 1 1 d . . . . .
O16 O 0.63210(10) 0.4715(4) 0.50488(19) 0.127(2) Uani 1 1 d . . . . .
O17 O 0.70493(15) 1.0657(4) 0.3365(2) 0.158(3) Uani 1 1 d . . . . .
O18 O 0.68204(14) 0.9600(5) 0.3328(3) 0.178(3) Uani 1 1 d . . . . .
O19 O 0.7017(3) 0.9982(7) 0.3875(3) 0.258(7) Uani 1 1 d . U . . .
O20 O 0.75890(19) 0.4366(8) 0.3299(2) 0.232(6) Uani 1 1 d . . . . .
O21 O 0.76485(14) 0.3490(5) 0.3799(2) 0.160(3) Uani 1 1 d . . . . .
O22 O 0.73289(16) 0.3895(8) 0.3591(3) 0.216(5) Uani 1 1 d . . . . .
O23 O 0.43199(16) 0.6846(6) 0.0714(4) 0.227(6) Uani 1 1 d . . . . .
O24 O 0.44927(19) 0.5667(6) 0.0740(4) 0.222(5) Uani 1 1 d . . . . .
O25 O 0.4587(2) 0.6555(9) 0.1194(4) 0.227(5) Uani 1 1 d . . . . .
S1 S 0.70353(3) 0.28949(10) 0.29032(6) 0.0944(6) Uani 1 1 d . . . . .
S2 S 0.67949(3) 0.29056(11) 0.18358(6) 0.1020(6) Uani 1 1 d . . . . .
S3 S 0.62964(3) 0.33050(11) 0.40125(6) 0.0977(6) Uani 1 1 d . . . . .
S4 S 0.60370(3) 0.33434(11) 0.29595(6) 0.0937(6) Uani 1 1 d . . . . .
S5 S 0.65000(3) 0.29800(9) 0.27942(5) 0.0851(5) Uani 1 1 d . . . . .
S6 S 0.63172(3) 0.07628(10) 0.26767(5) 0.0900(5) Uani 1 1 d . . . . .
S7 S 0.57429(4) 0.54067(14) 0.33239(9) 0.1258(9) Uani 1 1 d . . . . .
S8 S 0.55297(4) 0.32815(15) 0.30542(10) 0.1292(9) Uani 1 1 d . . . . .
S9 S 0.69909(6) 0.99884(15) 0.35050(8) 0.1391(11) Uani 1 1 d . . . . .
S10 S 0.75306(7) 0.4048(3) 0.36253(10) 0.1732(15) Uani 1 1 d . . . . .
S11 S 0.44756(8) 0.6475(3) 0.08332(18) 0.205(2) Uani 1 1 d . . . . .
F1 F 0.71696(15) 0.8705(4) 0.3525(3) 0.215(4) Uani 1 1 d D U . . .
F2 F 0.7131(2) 0.9265(5) 0.3022(4) 0.259(6) Uani 1 1 d D U . . .
F3 F 0.7330(2) 0.9670(8) 0.3462(6) 0.339(9) Uani 1 1 d D U . . .
F4 F 0.75121(12) 0.4689(5) 0.42573(19) 0.169(3) Uani 1 1 d . . . . .
F5 F 0.77268(16) 0.5076(4) 0.3981(2) 0.176(3) Uani 1 1 d . . . . .
F6 F 0.74489(17) 0.5411(6) 0.3818(2) 0.228(5) Uani 1 1 d . U . . .
F7 F 0.4770(2) 0.6712(10) 0.0548(5) 0.333(9) Uani 1 1 d D U . . .
F8 F 0.4500(2) 0.6867(7) 0.0165(4) 0.265(5) Uani 1 1 d D U . . .
F9 F 0.4607(3) 0.7673(7) 0.0594(5) 0.330(9) Uani 1 1 d D U . . .
C1 C 0.63316(13) -0.1236(4) 0.2400(2) 0.086(2) Uani 1 1 d . . . . .
C2 C 0.62153(12) -0.0894(4) 0.2080(2) 0.086(2) Uani 1 1 d . . . . .
C3 C 0.60395(13) -0.0638(4) 0.2102(2) 0.094(2) Uani 1 1 d . . . . .
H3 H 0.5969 -0.0415 0.1901 0.113 Uiso 1 1 calc R U . . .
C4 C 0.59648(14) -0.0712(4) 0.2435(2) 0.095(2) Uani 1 1 d . . . . .
C5 C 0.60778(13) -0.1077(4) 0.2755(2) 0.095(2) Uani 1 1 d . . . . .
C6 C 0.62589(13) -0.1295(4) 0.2731(2) 0.092(2) Uani 1 1 d . . . . .
H6 H 0.6334 -0.1483 0.2936 0.111 Uiso 1 1 calc R U . . .
C7 C 0.71551(11) 0.6917(4) 0.3395(2) 0.0794(18) Uani 1 1 d . . . . .
C8 C 0.70457(10) 0.7311(3) 0.30859(19) 0.0737(17) Uani 1 1 d . . . . .
C9 C 0.68706(10) 0.7549(4) 0.31133(19) 0.0766(17) Uani 1 1 d . . . . .
H9 H 0.6802 0.7788 0.2913 0.092 Uiso 1 1 calc R U . . .
C10 C 0.67880(10) 0.7452(4) 0.34298(19) 0.0746(17) Uani 1 1 d . . . . .
C11 C 0.68978(11) 0.7044(4) 0.3738(2) 0.085(2) Uani 1 1 d . . . . .
C12 C 0.70764(10) 0.6797(4) 0.3716(2) 0.086(2) Uani 1 1 d . . . . .
H12 H 0.7145 0.6551 0.3913 0.103 Uiso 1 1 calc R U . . .
C13 C 0.67432(12) -0.0109(4) 0.2369(2) 0.091(2) Uani 1 1 d . . . . .
H13 H 0.6765 -0.0549 0.2509 0.109 Uiso 1 1 calc R U . . .
C14 C 0.68086(11) 0.0559(4) 0.2516(2) 0.094(2) Uani 1 1 d . . . . .
H14 H 0.6866 0.0576 0.2757 0.112 Uiso 1 1 calc R U . . .
C15 C 0.67911(11) 0.1192(4) 0.2317(3) 0.089(2) Uani 1 1 d . . . . .
C16 C 0.66926(13) 0.1149(4) 0.1970(3) 0.100(3) Uani 1 1 d . . . . .
H16 H 0.6673 0.1582 0.1824 0.120 Uiso 1 1 calc R U . . .
C17 C 0.66222(13) 0.0427(4) 0.1842(2) 0.094(2) Uani 1 1 d . . . . .
H17 H 0.6554 0.0392 0.1610 0.112 Uiso 1 1 calc R U . . .
C18 C 0.69655(9) 0.2056(3) 0.28341(18) 0.0687(16) Uani 1 1 d . . . . .
H18 H 0.6984 0.1677 0.3013 0.082 Uiso 1 1 calc R U . . .
C19 C 0.68682(12) 0.1913(4) 0.2466(3) 0.097(2) Uani 1 1 d . . . . .
C20 C 0.68733(11) 0.2605(4) 0.2279(2) 0.092(2) Uani 1 1 d . . . . .
C21 C 0.69568(10) 0.3196(3) 0.2465(2) 0.0764(17) Uani 1 1 d . . . . .
C22 C 0.69647(12) 0.3885(4) 0.2266(3) 0.100(3) Uani 1 1 d . . . . .
C23 C 0.68686(10) 0.3713(4) 0.1954(2) 0.0804(18) Uani 1 1 d . . . . .
H23 H 0.6841 0.4108 0.1787 0.097 Uiso 1 1 calc R U . . .
C24 C 0.71344(14) 0.5876(5) 0.2340(3) 0.105(3) Uani 1 1 d . . . . .
H24 H 0.7123 0.6312 0.2194 0.126 Uiso 1 1 calc R U . . .
C25 C 0.70475(13) 0.5225(5) 0.2218(3) 0.108(3) Uani 1 1 d . . . . .
H25 H 0.6980 0.5214 0.1984 0.129 Uiso 1 1 calc R U . . .
C26 C 0.70561(12) 0.4610(4) 0.2421(3) 0.092(2) Uani 1 1 d . . . . .
C27 C 0.71517(12) 0.4613(4) 0.2759(3) 0.096(2) Uani 1 1 d . . . . .
H27 H 0.7158 0.4182 0.2908 0.115 Uiso 1 1 calc R U . . .
C28 C 0.72444(12) 0.5321(4) 0.2880(3) 0.103(3) Uani 1 1 d . . . . .
H28 H 0.7310 0.5354 0.3114 0.124 Uiso 1 1 calc R U . . .
C29 C 0.58219(15) 0.0942(5) 0.2986(3) 0.117(3) Uani 1 1 d . . . . .
H29 H 0.5741 0.0935 0.2767 0.141 Uiso 1 1 calc R U . . .
C30 C 0.59088(15) 0.1630(5) 0.3116(3) 0.113(3) Uani 1 1 d . . . . .
H30 H 0.5887 0.2079 0.2982 0.136 Uiso 1 1 calc R U . . .
C31 C 0.60231(13) 0.1630(5) 0.3436(3) 0.098(2) Uani 1 1 d . . . . .
C32 C 0.60560(14) 0.0965(4) 0.3631(3) 0.106(3) Uani 1 1 d . . . . .
H32 H 0.6137 0.0950 0.3850 0.127 Uiso 1 1 calc R U . . .
C33 C 0.59672(17) 0.0343(5) 0.3492(3) 0.115(3) Uani 1 1 d . . . . .
H33 H 0.5984 -0.0106 0.3628 0.138 Uiso 1 1 calc R U . . .
C34 C 0.62105(10) 0.2500(4) 0.39295(19) 0.0812(19) Uani 1 1 d . . . . .
H34 H 0.6223 0.2121 0.4109 0.097 Uiso 1 1 calc R U . . .
C35 C 0.61154(12) 0.2355(4) 0.3589(3) 0.097(3) Uani 1 1 d . . . . .
C36 C 0.61221(11) 0.3036(4) 0.3396(2) 0.090(2) Uani 1 1 d . . . . .
C37 C 0.62141(10) 0.3623(4) 0.3573(2) 0.086(2) Uani 1 1 d . . . . .
C38 C 0.62157(11) 0.4309(4) 0.3383(3) 0.093(2) Uani 1 1 d . . . . .
C39 C 0.61269(8) 0.4173(3) 0.30486(16) 0.0609(14) Uani 1 1 d . . . . .
H39 H 0.6117 0.4553 0.2870 0.073 Uiso 1 1 calc R U . . .
C40 C 0.63337(13) 0.6346(4) 0.3495(3) 0.093(2) Uani 1 1 d . . . . .
H40 H 0.6301 0.6796 0.3369 0.112 Uiso 1 1 calc R U . . .
C41 C 0.62590(13) 0.5690(5) 0.3356(3) 0.100(2) Uani 1 1 d . . . . .
H41 H 0.6178 0.5695 0.3137 0.120 Uiso 1 1 calc R U . . .
C42 C 0.63000(11) 0.5029(4) 0.3530(2) 0.089(2) Uani 1 1 d D . . . .
C43 C 0.64140(12) 0.5047(4) 0.3842(3) 0.098(2) Uani 1 1 d D . . . .
H43 H 0.6439 0.4598 0.3975 0.117 Uiso 1 1 calc R U . . .
C44 C 0.64999(13) 0.5754(5) 0.3980(3) 0.102(2) Uani 1 1 d . . . . .
H44 H 0.6588 0.5757 0.4189 0.123 Uiso 1 1 calc R U . . .
C45 C 0.65539(17) -0.2203(6) 0.1467(4) 0.132(4) Uani 1 1 d . . . . .
C46 C 0.66228(17) -0.1535(5) 0.1293(3) 0.112(3) Uani 1 1 d . . . . .
C47 C 0.67923(15) -0.1329(5) 0.1463(3) 0.104(3) Uani 1 1 d . . . . .
C48 C 0.68321(17) -0.1792(5) 0.1767(2) 0.108(3) Uani 1 1 d . . . . .
C49 C 0.6694(2) -0.2355(6) 0.1780(3) 0.129(4) Uani 1 1 d . . . . .
C50 C 0.6380(3) -0.2613(11) 0.1362(6) 0.244(10) Uani 1 1 d . U . . .
H50A H 0.6278 -0.2257 0.1297 0.366 Uiso 1 1 calc R U . . .
H50B H 0.6349 -0.2923 0.1564 0.366 Uiso 1 1 calc R U . . .
H50C H 0.6396 -0.2934 0.1155 0.366 Uiso 1 1 calc R U . . .
C51 C 0.6527(2) -0.1163(8) 0.0944(3) 0.161(5) Uani 1 1 d . . . . .
H51A H 0.6568 -0.0641 0.0934 0.242 Uiso 1 1 calc R U . . .
H51B H 0.6391 -0.1181 0.0944 0.242 Uiso 1 1 calc R U . . .
H51C H 0.6563 -0.1432 0.0733 0.242 Uiso 1 1 calc R U . . .
C52 C 0.69093(18) -0.0660(6) 0.1358(3) 0.144(4) Uani 1 1 d . . . . .
H52A H 0.7001 -0.0831 0.1201 0.216 Uiso 1 1 calc R U . . .
H52B H 0.6975 -0.0435 0.1576 0.216 Uiso 1 1 calc R U . . .
H52C H 0.6827 -0.0287 0.1231 0.216 Uiso 1 1 calc R U . . .
C53 C 0.70090(17) -0.1731(8) 0.2011(4) 0.149(4) Uani 1 1 d . . . . .
H53A H 0.6984 -0.1841 0.2259 0.224 Uiso 1 1 calc R U . . .
H53B H 0.7059 -0.1223 0.2000 0.224 Uiso 1 1 calc R U . . .
H53C H 0.7100 -0.2090 0.1937 0.224 Uiso 1 1 calc R U . . .
C54 C 0.6694(3) -0.2942(6) 0.2051(5) 0.197(7) Uani 1 1 d . . . . .
H54A H 0.6793 -0.3304 0.2018 0.296 Uiso 1 1 calc R U . . .
H54B H 0.6573 -0.3195 0.2025 0.296 Uiso 1 1 calc R U . . .
H54C H 0.6717 -0.2720 0.2292 0.296 Uiso 1 1 calc R U . . .
C55 C 0.55794(19) -0.1689(6) 0.3165(5) 0.152(5) Uani 1 1 d D . . . .
C56 C 0.55710(16) -0.1095(7) 0.3438(4) 0.134(4) Uani 1 1 d D . . . .
C57 C 0.54748(19) -0.0483(8) 0.3248(5) 0.155(5) Uani 1 1 d D U . . .
C58 C 0.5425(2) -0.0690(10) 0.2892(6) 0.166(5) Uani 1 1 d D . . . .
C59 C 0.5490(2) -0.1415(11) 0.2846(4) 0.166(6) Uani 1 1 d D . . . .
C60 C 0.5675(3) -0.2421(7) 0.3258(5) 0.205(7) Uani 1 1 d . U . . .
H60A H 0.5583 -0.2827 0.3228 0.307 Uiso 1 1 calc R U . . .
H60B H 0.5733 -0.2408 0.3508 0.307 Uiso 1 1 calc R U . . .
H60C H 0.5772 -0.2507 0.3097 0.307 Uiso 1 1 calc R U . . .
C61 C 0.5640(2) -0.1078(10) 0.3841(5) 0.190(6) Uani 1 1 d . U . . .
H61A H 0.5684 -0.0574 0.3909 0.286 Uiso 1 1 calc R U . . .
H61B H 0.5743 -0.1434 0.3891 0.286 Uiso 1 1 calc R U . . .
H61C H 0.5537 -0.1215 0.3980 0.286 Uiso 1 1 calc R U . . .
C62 C 0.5417(2) 0.0240(9) 0.3385(5) 0.204(7) Uani 1 1 d . U . . .
H62A H 0.5360 0.0545 0.3184 0.307 Uiso 1 1 calc R U . . .
H62B H 0.5527 0.0500 0.3505 0.307 Uiso 1 1 calc R U . . .
H62C H 0.5326 0.0159 0.3558 0.307 Uiso 1 1 calc R U . . .
C63 C 0.5331(3) -0.0286(13) 0.2579(7) 0.251(11) Uani 1 1 d . . . . .
H63A H 0.5195 -0.0314 0.2584 0.376 Uiso 1 1 calc R U . . .
H63B H 0.5364 -0.0514 0.2357 0.376 Uiso 1 1 calc R U . . .
H63C H 0.5370 0.0239 0.2589 0.376 Uiso 1 1 calc R U . . .
C64 C 0.5472(3) -0.1840(16) 0.2512(6) 0.329(18) Uani 1 1 d D . . . .
H64A H 0.5480 -0.2375 0.2568 0.493 Uiso 1 1 calc R U . . .
H64B H 0.5573 -0.1701 0.2369 0.493 Uiso 1 1 calc R U . . .
H64C H 0.5351 -0.1730 0.2375 0.493 Uiso 1 1 calc R U . . .
C65 C 0.75599(11) 0.7759(4) 0.2635(3) 0.090(2) Uani 1 1 d . . . . .
C66 C 0.76378(11) 0.7555(5) 0.2971(3) 0.092(2) Uani 1 1 d . . . . .
C67 C 0.76898(11) 0.6757(5) 0.2950(3) 0.095(2) Uani 1 1 d . . . . .
C68 C 0.76390(11) 0.6510(5) 0.2582(3) 0.104(3) Uani 1 1 d . . . . .
C69 C 0.75509(13) 0.7134(5) 0.2379(3) 0.105(3) Uani 1 1 d . . . . .
C70 C 0.74791(14) 0.8517(5) 0.2527(3) 0.116(3) Uani 1 1 d . . . . .
H70A H 0.7345 0.8519 0.2551 0.174 Uiso 1 1 calc R U . . .
H70B H 0.7499 0.8621 0.2277 0.174 Uiso 1 1 calc R U . . .
H70C H 0.7541 0.8901 0.2684 0.174 Uiso 1 1 calc R U . . .
C71 C 0.76727(14) 0.7987(6) 0.3291(3) 0.118(3) Uani 1 1 d . . . . .
H71A H 0.7807 0.8098 0.3337 0.177 Uiso 1 1 calc R U . . .
H71B H 0.7633 0.7705 0.3495 0.177 Uiso 1 1 calc R U . . .
H71C H 0.7602 0.8456 0.3263 0.177 Uiso 1 1 calc R U . . .
C72 C 0.77831(15) 0.6270(7) 0.3243(4) 0.146(4) Uani 1 1 d . . . . .
H72A H 0.7745 0.5749 0.3198 0.219 Uiso 1 1 calc R U . . .
H72B H 0.7746 0.6431 0.3476 0.219 Uiso 1 1 calc R U . . .
H72C H 0.7919 0.6312 0.3247 0.219 Uiso 1 1 calc R U . . .
C73 C 0.76610(16) 0.5734(6) 0.2440(4) 0.144(4) Uani 1 1 d . . . . .
H73A H 0.7615 0.5370 0.2606 0.216 Uiso 1 1 calc R U . . .
H73B H 0.7793 0.5637 0.2419 0.216 Uiso 1 1 calc R U . . .
H73C H 0.7589 0.5687 0.2202 0.216 Uiso 1 1 calc R U . . .
C74 C 0.74838(15) 0.7103(6) 0.1995(3) 0.126(3) Uani 1 1 d . . . . .
H74A H 0.7582 0.6898 0.1862 0.190 Uiso 1 1 calc R U . . .
H74B H 0.7451 0.7608 0.1908 0.190 Uiso 1 1 calc R U . . .
H74C H 0.7373 0.6783 0.1959 0.190 Uiso 1 1 calc R U . . .
C75 C 0.6430(3) 0.8569(7) 0.4052(4) 0.163(5) Uani 1 1 d D U . . .
C76 C 0.63123(19) 0.8046(7) 0.4125(3) 0.129(4) Uani 1 1 d D U . . .
C77 C 0.6353(2) 0.7537(7) 0.4387(4) 0.148(5) Uani 1 1 d D U . . .
C78 C 0.6536(3) 0.7757(11) 0.4532(3) 0.198(9) Uani 1 1 d D . . . .
C79 C 0.6582(3) 0.8460(8) 0.4306(4) 0.178(7) Uani 1 1 d D . . . .
C80 C 0.6417(2) 0.9142(7) 0.3753(4) 0.198(8) Uani 1 1 d D . . . .
H80A H 0.6542 0.9336 0.3726 0.297 Uiso 1 1 calc R U . . .
H80B H 0.6336 0.9554 0.3813 0.297 Uiso 1 1 calc R U . . .
H80C H 0.6365 0.8908 0.3527 0.297 Uiso 1 1 calc R U . . .
C81 C 0.6124(3) 0.8072(8) 0.3924(6) 0.214(8) Uani 1 1 d . U . . .
H81A H 0.6079 0.7562 0.3877 0.321 Uiso 1 1 calc R U . . .
H81B H 0.6131 0.8333 0.3695 0.321 Uiso 1 1 calc R U . . .
H81C H 0.6039 0.8339 0.4066 0.321 Uiso 1 1 calc R U . . .
C82 C 0.6268(3) 0.6913(10) 0.4558(5) 0.248(10) Uani 1 1 d . U . . .
H82A H 0.6357 0.6702 0.4748 0.373 Uiso 1 1 calc R U . . .
H82B H 0.6157 0.7089 0.4664 0.373 Uiso 1 1 calc R U . . .
H82C H 0.6231 0.6528 0.4377 0.373 Uiso 1 1 calc R U . . .
C83 C 0.6699(3) 0.7629(17) 0.4812(6) 0.314(14) Uani 1 1 d D U . . .
H83A H 0.6813 0.7826 0.4726 0.471 Uiso 1 1 calc R U . . .
H83B H 0.6714 0.7092 0.4859 0.471 Uiso 1 1 calc R U . . .
H83C H 0.6677 0.7886 0.5035 0.471 Uiso 1 1 calc R U . . .
C84 C 0.6741(4) 0.8998(13) 0.4303(6) 0.296(13) Uani 1 1 d D U . . .
H84A H 0.6773 0.9056 0.4056 0.444 Uiso 1 1 calc R U . . .
H84B H 0.6850 0.8807 0.4457 0.444 Uiso 1 1 calc R U . . .
H84C H 0.6704 0.9484 0.4394 0.444 Uiso 1 1 calc R U . . .
C85 C 0.56604(12) 0.2742(5) 0.0859(2) 0.090(2) Uani 1 1 d . . . . .
C86 C 0.55322(13) 0.2187(5) 0.1010(2) 0.101(2) Uani 1 1 d . . . . .
C87 C 0.53662(13) 0.2402(5) 0.1135(3) 0.109(3) Uani 1 1 d . . . . .
H87 H 0.5288 0.2043 0.1232 0.131 Uiso 1 1 calc R U . . .
C88 C 0.53175(13) 0.3136(6) 0.1117(2) 0.104(2) Uani 1 1 d . . . . .
C89 C 0.54486(12) 0.3721(5) 0.0983(2) 0.099(2) Uani 1 1 d . . . . .
C90 C 0.56154(11) 0.3477(4) 0.0863(2) 0.094(2) Uani 1 1 d . . . . .
H90 H 0.5699 0.3834 0.0782 0.112 Uiso 1 1 calc R U . . .
C91 C 0.66844(11) 0.3448(5) 0.4821(2) 0.088(2) Uani 1 1 d . . . . .
C92 C 0.66082(11) 0.2748(5) 0.4952(2) 0.093(2) Uani 1 1 d . . . . .
C93 C 0.64374(13) 0.2709(6) 0.5094(3) 0.112(3) Uani 1 1 d . . . . .
H93 H 0.6387 0.2248 0.5164 0.135 Uiso 1 1 calc R U . . .
C94 C 0.63448(13) 0.3392(6) 0.5127(2) 0.110(3) Uani 1 1 d . . . . .
C95 C 0.64171(13) 0.4113(5) 0.5002(3) 0.109(3) Uani 1 1 d . . . . .
C96 C 0.65894(12) 0.4110(5) 0.4853(2) 0.100(2) Uani 1 1 d . . . . .
H96 H 0.6640 0.4565 0.4776 0.120 Uiso 1 1 calc R U . . .
C97 C 0.59539(15) 0.1263(5) 0.1606(2) 0.107(3) Uani 1 1 d . . . . .
H97 H 0.5857 0.0902 0.1598 0.129 Uiso 1 1 calc R U . . .
C98 C 0.60602(14) 0.1439(4) 0.1938(2) 0.098(2) Uani 1 1 d . . . . .
H98 H 0.6037 0.1183 0.2151 0.117 Uiso 1 1 calc R U . . .
C99 C 0.61973(13) 0.1981(5) 0.1950(2) 0.096(2) Uani 1 1 d . . . . .
C100 C 0.62301(15) 0.2323(6) 0.1632(3) 0.112(3) Uani 1 1 d . . . . .
H100 H 0.6326 0.2686 0.1630 0.135 Uiso 1 1 calc R U . . .
C101 C 0.61245(16) 0.2139(6) 0.1322(3) 0.113(3) Uani 1 1 d . . . . .
H101 H 0.6145 0.2395 0.1107 0.135 Uiso 1 1 calc R U . . .
C102 C 0.63899(9) 0.2922(3) 0.23903(17) 0.0674(16) Uani 1 1 d . . . . .
H102 H 0.6378 0.3332 0.2228 0.081 Uiso 1 1 calc R U . . .
C103 C 0.63114(11) 0.2194(4) 0.2301(2) 0.087(2) Uani 1 1 d . . . . .
C104 C 0.63499(11) 0.1723(4) 0.2597(2) 0.0821(19) Uani 1 1 d . . . . .
C105 C 0.64545(10) 0.2033(4) 0.28893(19) 0.0778(18) Uani 1 1 d . . . . .
C106 C 0.65082(11) 0.1543(4) 0.3192(2) 0.087(2) Uani 1 1 d . . . . .
C107 C 0.64272(10) 0.0883(3) 0.3065(2) 0.0788(19) Uani 1 1 d . . . . .
H107 H 0.6438 0.0464 0.3222 0.095 Uiso 1 1 calc R U . . .
C108 C 0.67987(12) 0.2595(5) 0.3927(3) 0.094(2) Uani 1 1 d . . . . .
H108 H 0.6865 0.3054 0.3957 0.112 Uiso 1 1 calc R U . . .
C109 C 0.67051(12) 0.2417(4) 0.3596(2) 0.087(2) Uani 1 1 d . . . . .
H109 H 0.6709 0.2755 0.3401 0.104 Uiso 1 1 calc R U . . .
C110 C 0.66073(10) 0.1770(4) 0.3541(2) 0.0792(18) Uani 1 1 d . . . . .
C111 C 0.66015(13) 0.1286(5) 0.3848(2) 0.098(2) Uani 1 1 d . . . . .
H111 H 0.6533 0.0832 0.3828 0.118 Uiso 1 1 calc R U . . .
C112 C 0.66938(13) 0.1487(5) 0.4158(3) 0.099(2) Uani 1 1 d . . . . .
H112 H 0.6688 0.1165 0.4360 0.119 Uiso 1 1 calc R U . . .
C113 C 0.52376(15) 0.4109(6) 0.1961(4) 0.124(3) Uani 1 1 d . . . . .
H113 H 0.5143 0.3744 0.1905 0.149 Uiso 1 1 calc R U . . .
C114 C 0.53249(18) 0.4159(6) 0.2309(4) 0.134(4) Uani 1 1 d . . . . .
H114 H 0.5289 0.3836 0.2490 0.161 Uiso 1 1 calc R U . . .
C115 C 0.54727(16) 0.4708(7) 0.2398(4) 0.128(3) Uani 1 1 d . . . . .
C116 C 0.55152(19) 0.5130(7) 0.2109(5) 0.150(4) Uani 1 1 d . . . . .
H116 H 0.5614 0.5482 0.2149 0.180 Uiso 1 1 calc R U . . .
C117 C 0.54242(19) 0.5073(7) 0.1770(4) 0.147(4) Uani 1 1 d . . . . .
H117 H 0.5459 0.5387 0.1584 0.176 Uiso 1 1 calc R U . . .
C118 C 0.56497(16) 0.5435(6) 0.2913(3) 0.127(3) Uani 1 1 d . . . . .
H118 H 0.5654 0.5884 0.2778 0.153 Uiso 1 1 calc R U . . .
C119 C 0.55606(16) 0.4782(6) 0.2749(4) 0.124(3) Uani 1 1 d . . . . .
C120 C 0.55905(14) 0.4225(6) 0.3035(4) 0.117(3) Uani 1 1 d . . . . .
C121 C 0.56836(13) 0.4452(5) 0.3347(3) 0.108(3) Uani 1 1 d . . . . .
C122 C 0.57138(13) 0.3891(6) 0.3616(4) 0.117(3) Uani 1 1 d . . . . .
C123 C 0.56312(12) 0.3220(5) 0.3478(3) 0.110(3) Uani 1 1 d . . . . .
H123 H 0.5633 0.2771 0.3615 0.132 Uiso 1 1 calc R U . . .
C124 C 0.58706(17) 0.3602(7) 0.4585(4) 0.134(4) Uani 1 1 d . . . . .
H124 H 0.5862 0.3214 0.4756 0.161 Uiso 1 1 calc R U . . .
C125 C 0.57882(16) 0.3477(7) 0.4248(4) 0.136(4) Uani 1 1 d . . . . .
H125 H 0.5721 0.3025 0.4196 0.163 Uiso 1 1 calc R U . . .
C126 C 0.58003(14) 0.3993(6) 0.3978(4) 0.120(3) Uani 1 1 d . . . . .
C127 C 0.59098(15) 0.4658(6) 0.4102(3) 0.118(3) Uani 1 1 d . . . . .
H127 H 0.5927 0.5043 0.3934 0.141 Uiso 1 1 calc R U . . .
C128 C 0.59846(16) 0.4739(7) 0.4440(3) 0.125(3) Uani 1 1 d . . . . .
H128 H 0.6056 0.5177 0.4501 0.149 Uiso 1 1 calc R U . . .
C129 C 0.6060(2) 0.0618(8) 0.0620(4) 0.141(4) Uani 1 1 d . U . . .
C130 C 0.5921(3) 0.0152(7) 0.0733(3) 0.136(4) Uani 1 1 d . . . . .
C131 C 0.5760(3) 0.0279(9) 0.0507(5) 0.175(6) Uani 1 1 d . . . . .
C132 C 0.5781(3) 0.0859(10) 0.0266(3) 0.158(5) Uani 1 1 d D U . . .
C133 C 0.5973(3) 0.1061(7) 0.0325(4) 0.164(6) Uani 1 1 d D U . . .
C134 C 0.6258(3) 0.0592(11) 0.0784(5) 0.206(7) Uani 1 1 d . . . . .
H13D H 0.6263 0.0629 0.1046 0.309 Uiso 1 1 calc R U . . .
H13E H 0.6328 0.1009 0.0692 0.309 Uiso 1 1 calc R U . . .
H13F H 0.6315 0.0118 0.0720 0.309 Uiso 1 1 calc R U . . .
C135 C 0.5935(3) -0.0438(7) 0.1032(4) 0.196(7) Uani 1 1 d . . . . .
H13A H 0.5991 -0.0895 0.0946 0.294 Uiso 1 1 calc R U . . .
H13B H 0.5810 -0.0547 0.1099 0.294 Uiso 1 1 calc R U . . .
H13C H 0.6014 -0.0247 0.1243 0.294 Uiso 1 1 calc R U . . .
C136 C 0.5563(3) -0.0060(11) 0.0524(6) 0.225(9) Uani 1 1 d . . . . .
H13G H 0.5547 -0.0493 0.0363 0.338 Uiso 1 1 calc R U . . .
H13H H 0.5468 0.0317 0.0449 0.338 Uiso 1 1 calc R U . . .
H13I H 0.5550 -0.0218 0.0771 0.338 Uiso 1 1 calc R U . . .
C137 C 0.5664(3) 0.1211(10) -0.0050(4) 0.237(9) Uani 1 1 d D U . . .
H13J H 0.5627 0.1716 0.0015 0.356 Uiso 1 1 calc R U . . .
H13K H 0.5552 0.0907 -0.0115 0.356 Uiso 1 1 calc R U . . .
H13L H 0.5738 0.1238 -0.0256 0.356 Uiso 1 1 calc R U . . .
C138 C 0.6084(4) 0.1622(10) 0.0151(5) 0.245(9) Uani 1 1 d . U . . .
H13M H 0.6214 0.1607 0.0261 0.368 Uiso 1 1 calc R U . . .
H13N H 0.6079 0.1511 -0.0107 0.368 Uiso 1 1 calc R U . . .
H13O H 0.6032 0.2120 0.0183 0.368 Uiso 1 1 calc R U . . .
C139 C 0.5045(2) 0.5486(9) 0.0868(5) 0.163(5) Uani 1 1 d D . . . .
C140 C 0.4941(2) 0.4826(10) 0.0745(4) 0.162(5) Uani 1 1 d D . . . .
C141 C 0.48427(17) 0.4647(11) 0.1032(5) 0.167(6) Uani 1 1 d D . . . .
C142 C 0.4891(2) 0.5124(10) 0.1324(5) 0.178(7) Uani 1 1 d D . . . .
C143 C 0.5011(2) 0.5659(10) 0.1207(6) 0.188(7) Uani 1 1 d D . . . .
C144 C 0.5184(2) 0.5947(10) 0.0630(6) 0.210(8) Uani 1 1 d . . . . .
H14D H 0.5120 0.6042 0.0389 0.314 Uiso 1 1 calc R U . . .
H14E H 0.5297 0.5652 0.0610 0.314 Uiso 1 1 calc R U . . .
H14F H 0.5218 0.6424 0.0749 0.314 Uiso 1 1 calc R U . . .
C145 C 0.4931(3) 0.4470(14) 0.0373(6) 0.252(10) Uani 1 1 d D . . . .
H14M H 0.4992 0.3979 0.0392 0.377 Uiso 1 1 calc R U . . .
H14N H 0.4995 0.4791 0.0213 0.377 Uiso 1 1 calc R U . . .
H14O H 0.4800 0.4410 0.0275 0.377 Uiso 1 1 calc R U . . .
C146 C 0.47274(19) 0.3936(12) 0.1046(6) 0.222(8) Uani 1 1 d . . . . .
H14A H 0.4612 0.4047 0.1153 0.333 Uiso 1 1 calc R U . . .
H14B H 0.4800 0.3560 0.1193 0.333 Uiso 1 1 calc R U . . .
H14C H 0.4696 0.3742 0.0801 0.333 Uiso 1 1 calc R U . . .
C147 C 0.4816(3) 0.5116(15) 0.1692(5) 0.261(11) Uani 1 1 d D . . . .
H14J H 0.4680 0.5058 0.1659 0.392 Uiso 1 1 calc R U . . .
H14K H 0.4849 0.5587 0.1817 0.392 Uiso 1 1 calc R U . . .
H14L H 0.4872 0.4697 0.1835 0.392 Uiso 1 1 calc R U . . .
C148 C 0.5081(3) 0.6339(11) 0.1425(7) 0.254(11) Uani 1 1 d . . . . .
H14G H 0.5193 0.6536 0.1332 0.381 Uiso 1 1 calc R U . . .
H14H H 0.5110 0.6196 0.1678 0.381 Uiso 1 1 calc R U . . .
H14I H 0.4983 0.6724 0.1406 0.381 Uiso 1 1 calc R U . . .
C149 C 0.71998(14) 0.2511(8) 0.5072(4) 0.132(4) Uani 1 1 d . . . . .
C150 C 0.71317(15) 0.1764(9) 0.5100(3) 0.131(4) Uani 1 1 d . . . . .
C151 C 0.71380(15) 0.1389(7) 0.4786(4) 0.123(3) Uani 1 1 d . . . . .
C152 C 0.72138(13) 0.1856(6) 0.4535(3) 0.113(3) Uani 1 1 d . . . . .
C153 C 0.72477(13) 0.2554(6) 0.4699(3) 0.111(3) Uani 1 1 d . . . . .
C154 C 0.7218(2) 0.3100(9) 0.5357(5) 0.196(7) Uani 1 1 d . U . . .
H15J H 0.7175 0.2901 0.5579 0.295 Uiso 1 1 calc R U . . .
H15K H 0.7141 0.3533 0.5275 0.295 Uiso 1 1 calc R U . . .
H15L H 0.7349 0.3254 0.5405 0.295 Uiso 1 1 calc R U . . .
C155 C 0.7046(2) 0.1402(9) 0.5438(3) 0.178(6) Uani 1 1 d . . . . .
H15M H 0.7055 0.1763 0.5637 0.267 Uiso 1 1 calc R U . . .
H15N H 0.6915 0.1272 0.5370 0.267 Uiso 1 1 calc R U . . .
H15O H 0.7117 0.0950 0.5515 0.267 Uiso 1 1 calc R U . . .
C156 C 0.7078(2) 0.0540(8) 0.4715(4) 0.164(5) Uani 1 1 d . . . . .
H15D H 0.7032 0.0474 0.4460 0.246 Uiso 1 1 calc R U . . .
H15E H 0.6979 0.0409 0.4864 0.246 Uiso 1 1 calc R U . . .
H15F H 0.7186 0.0213 0.4777 0.246 Uiso 1 1 calc R U . . .
C157 C 0.72502(16) 0.1712(7) 0.4161(3) 0.144(4) Uani 1 1 d . . . . .
H15A H 0.7378 0.1521 0.4159 0.216 Uiso 1 1 calc R U . . .
H15B H 0.7236 0.2179 0.4023 0.216 Uiso 1 1 calc R U . . .
H15C H 0.7161 0.1342 0.4052 0.216 Uiso 1 1 calc R U . . .
C158 C 0.73187(16) 0.3241(7) 0.4538(5) 0.164(5) Uani 1 1 d . . . . .
H15G H 0.7325 0.3162 0.4279 0.246 Uiso 1 1 calc R U . . .
H15H H 0.7444 0.3356 0.4655 0.246 Uiso 1 1 calc R U . . .
H15I H 0.7235 0.3659 0.4572 0.246 Uiso 1 1 calc R U . . .
C159 C 0.6036(3) 0.4689(12) 0.5799(4) 0.170(7) Uani 1 1 d . . . . .
C160 C 0.6069(3) 0.5445(11) 0.5615(5) 0.195(7) Uani 1 1 d D U . . .
C161 C 0.5931(2) 0.5543(7) 0.5335(4) 0.146(4) Uani 1 1 d D . . . .
C162 C 0.57936(18) 0.4962(6) 0.5350(3) 0.132(4) Uani 1 1 d D . . . .
C163 C 0.5862(3) 0.4449(9) 0.5612(6) 0.212(10) Uani 1 1 d . . . . .
C164 C 0.6126(4) 0.4247(14) 0.6081(5) 0.272(11) Uani 1 1 d . U . . .
H16M H 0.6033 0.4069 0.6235 0.408 Uiso 1 1 calc R U . . .
H16N H 0.6220 0.4549 0.6225 0.408 Uiso 1 1 calc R U . . .
H16O H 0.6186 0.3818 0.5979 0.408 Uiso 1 1 calc R U . . .
C165 C 0.6252(3) 0.5905(15) 0.5716(6) 0.265(11) Uani 1 1 d . U . . .
H16J H 0.6287 0.6158 0.5500 0.398 Uiso 1 1 calc R U . . .
H16K H 0.6353 0.5567 0.5811 0.398 Uiso 1 1 calc R U . . .
H16L H 0.6231 0.6278 0.5899 0.398 Uiso 1 1 calc R U . . .
C166 C 0.5927(3) 0.6239(7) 0.5118(5) 0.199(7) Uani 1 1 d . U . . .
H16D H 0.6052 0.6464 0.5142 0.299 Uiso 1 1 calc R U . . .
H16E H 0.5838 0.6591 0.5205 0.299 Uiso 1 1 calc R U . . .
H16F H 0.5889 0.6121 0.4864 0.299 Uiso 1 1 calc R U . . .
C167 C 0.5617(2) 0.4942(8) 0.5102(4) 0.171(5) Uani 1 1 d . U . . .
H16A H 0.5607 0.4464 0.4973 0.256 Uiso 1 1 calc R U . . .
H16B H 0.5617 0.5353 0.4928 0.256 Uiso 1 1 calc R U . . .
H16C H 0.5510 0.4997 0.5241 0.256 Uiso 1 1 calc R U . . .
C168 C 0.5743(3) 0.3700(9) 0.5674(5) 0.223(8) Uani 1 1 d . U . . .
H16G H 0.5667 0.3565 0.5448 0.334 Uiso 1 1 calc R U . . .
H16H H 0.5660 0.3792 0.5861 0.334 Uiso 1 1 calc R U . . .
H16I H 0.5828 0.3290 0.5749 0.334 Uiso 1 1 calc R U . . .
C169 C 0.7159(2) 0.9386(7) 0.3395(5) 0.184(7) Uani 1 1 d D . . . .
C170 C 0.7550(2) 0.4811(8) 0.3933(3) 0.134(4) Uani 1 1 d . . . . .
C171 C 0.4597(3) 0.6960(10) 0.0502(6) 0.216(7) Uani 1 1 d D U . . .
C177 C 0.5945(3) 0.4064(14) 0.1674(9) 0.288(12) Uani 1 1 d D U . . .
O41 O 0.57632(16) 0.3621(6) 0.1735(3) 0.194(4) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.0161 2.8414 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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
C48 Rh1 O1 110.5(3) . . ?
C48 Rh1 C46 64.1(4) . . ?
O1 Rh1 C46 155.8(3) . . ?
C48 Rh1 O2 167.2(3) . . ?
O1 Rh1 O2 77.0(2) . . ?
C46 Rh1 O2 104.7(4) . . ?
C48 Rh1 N1 105.4(4) . . ?
O1 Rh1 N1 84.4(2) . . ?
C46 Rh1 N1 119.8(3) . . ?
O2 Rh1 N1 85.2(2) . . ?
C48 Rh1 C49 39.0(4) . . ?
O1 Rh1 C49 93.9(3) . . ?
C46 Rh1 C49 66.8(4) . . ?
O2 Rh1 C49 132.8(4) . . ?
N1 Rh1 C49 140.8(5) . . ?
C48 Rh1 C45 65.5(4) . . ?
O1 Rh1 C45 115.4(4) . . ?
C46 Rh1 C45 40.3(4) . . ?
O2 Rh1 C45 102.1(4) . . ?
N1 Rh1 C45 159.9(4) . . ?
C49 Rh1 C45 40.4(5) . . ?
C48 Rh1 C47 38.3(3) . . ?
O1 Rh1 C47 148.0(3) . . ?
C46 Rh1 C47 36.9(4) . . ?
O2 Rh1 C47 134.9(3) . . ?
N1 Rh1 C47 96.6(3) . . ?
C49 Rh1 C47 65.3(4) . . ?
C45 Rh1 C47 64.9(4) . . ?
C57 Rh2 O4 150.3(5) . . ?
C57 Rh2 N3 96.0(5) . . ?
O4 Rh2 N3 85.1(3) . . ?
C57 Rh2 C58 38.4(4) . . ?
O4 Rh2 C58 156.1(6) . . ?
N3 Rh2 C58 118.6(6) . . ?
C57 Rh2 C59 64.4(6) . . ?
O4 Rh2 C59 118.0(6) . . ?
N3 Rh2 C59 156.9(6) . . ?
C58 Rh2 C59 38.3(4) . . ?
C57 Rh2 O3 133.1(5) . . ?
O4 Rh2 O3 76.5(2) . . ?
N3 Rh2 O3 87.4(3) . . ?
C58 Rh2 O3 100.2(6) . . ?
C59 Rh2 O3 97.2(5) . . ?
C57 Rh2 C56 39.6(4) . . ?
O4 Rh2 C56 112.0(4) . . ?
N3 Rh2 C56 108.5(4) . . ?
C58 Rh2 C56 65.4(6) . . ?
C59 Rh2 C56 65.0(5) . . ?
O3 Rh2 C56 162.1(4) . . ?
C57 Rh2 C55 65.9(5) . . ?
O4 Rh2 C55 97.6(4) . . ?
N3 Rh2 C55 147.0(6) . . ?
C58 Rh2 C55 64.6(6) . . ?
C59 Rh2 C55 37.6(4) . . ?
O3 Rh2 C55 125.3(5) . . ?
C56 Rh2 C55 40.2(5) . . ?
O5 Rh3 C67 99.3(3) . . ?
O5 Rh3 O6 76.10(19) . . ?
C67 Rh3 O6 155.9(3) . . ?
O5 Rh3 C66 98.8(3) . . ?
C67 Rh3 C66 40.8(3) . . ?
O6 Rh3 C66 115.8(3) . . ?
O5 Rh3 N2 87.3(3) . . ?
C67 Rh3 N2 119.0(3) . . ?
O6 Rh3 N2 84.8(2) . . ?
C66 Rh3 N2 159.4(3) . . ?
O5 Rh3 C65 129.2(3) . . ?
C67 Rh3 C65 65.0(3) . . ?
O6 Rh3 C65 99.2(2) . . ?
C66 Rh3 C65 37.2(3) . . ?
N2 Rh3 C65 143.3(3) . . ?
O5 Rh3 C68 132.3(3) . . ?
C67 Rh3 C68 39.9(3) . . ?
O6 Rh3 C68 151.6(3) . . ?
C66 Rh3 C68 67.0(3) . . ?
N2 Rh3 C68 94.3(3) . . ?
C65 Rh3 C68 65.2(3) . . ?
O5 Rh3 C69 164.5(3) . . ?
C67 Rh3 C69 66.8(4) . . ?
O6 Rh3 C69 113.5(3) . . ?
C66 Rh3 C69 66.4(3) . . ?
N2 Rh3 C69 105.2(3) . . ?
C65 Rh3 C69 39.8(3) . . ?
C68 Rh3 C69 39.4(4) . . ?
C78 Rh4 C76 62.5(5) . . ?
C78 Rh4 C77 39.9(4) . . ?
C76 Rh4 C77 37.3(4) . . ?
C78 Rh4 N4 122.3(7) . . ?
C76 Rh4 N4 107.3(4) . . ?
C77 Rh4 N4 95.5(4) . . ?
C78 Rh4 O8 101.5(5) . . ?
C76 Rh4 O8 163.3(4) . . ?
C77 Rh4 O8 132.4(5) . . ?
N4 Rh4 O8 85.1(2) . . ?
C78 Rh4 O7 150.8(7) . . ?
C76 Rh4 O7 113.4(4) . . ?
C77 Rh4 O7 149.9(5) . . ?
N4 Rh4 O7 86.9(2) . . ?
O8 Rh4 O7 77.70(19) . . ?
C78 Rh4 C79 43.9(6) . . ?
C76 Rh4 C79 60.0(6) . . ?
C77 Rh4 C79 67.9(5) . . ?
N4 Rh4 C79 163.4(4) . . ?
O8 Rh4 C79 105.5(6) . . ?
O7 Rh4 C79 107.6(4) . . ?
C78 Rh4 C75 67.6(6) . . ?
C76 Rh4 C75 35.6(5) . . ?
C77 Rh4 C75 65.6(5) . . ?
N4 Rh4 C75 137.3(6) . . ?
O8 Rh4 C75 136.4(5) . . ?
O7 Rh4 C75 92.5(4) . . ?
C79 Rh4 C75 37.1(4) . . ?
C133 Rh5 O9 100.1(4) . . ?
C133 Rh5 C132 39.2(4) . . ?
O9 Rh5 C132 104.3(5) . . ?
C133 Rh5 C129 39.8(5) . . ?
O9 Rh5 C129 129.0(5) . . ?
C132 Rh5 C129 66.0(6) . . ?
C133 Rh5 O10 146.7(6) . . ?
O9 Rh5 O10 77.0(2) . . ?
C132 Rh5 O10 108.6(6) . . ?
C129 Rh5 O10 153.8(5) . . ?
C133 Rh5 N5 125.0(7) . . ?
O9 Rh5 N5 84.2(3) . . ?
C132 Rh5 N5 162.5(5) . . ?
C129 Rh5 N5 96.7(4) . . ?
O10 Rh5 N5 88.0(3) . . ?
C133 Rh5 C130 64.9(5) . . ?
O9 Rh5 C130 165.0(4) . . ?
C132 Rh5 C130 64.8(5) . . ?
C129 Rh5 C130 38.3(5) . . ?
O10 Rh5 C130 115.6(5) . . ?
N5 Rh5 C130 103.6(4) . . ?
C133 Rh5 C131 62.8(7) . . ?
O9 Rh5 C131 138.1(6) . . ?
C132 Rh5 C131 37.7(6) . . ?
C129 Rh5 C131 62.6(7) . . ?
O10 Rh5 C131 96.9(6) . . ?
N5 Rh5 C131 137.6(6) . . ?
C130 Rh5 C131 37.0(5) . . ?
N7 Rh6 C139 129.0(6) . . ?
N7 Rh6 C140 163.1(5) . . ?
C139 Rh6 C140 40.4(4) . . ?
N7 Rh6 O12 86.2(3) . . ?
C139 Rh6 O12 98.7(4) . . ?
C140 Rh6 O12 107.2(5) . . ?
N7 Rh6 O11 85.8(3) . . ?
C139 Rh6 O11 145.0(6) . . ?
C140 Rh6 O11 106.9(5) . . ?
O12 Rh6 O11 77.0(2) . . ?
N7 Rh6 C142 98.3(5) . . ?
C139 Rh6 C142 64.0(5) . . ?
C140 Rh6 C142 65.7(6) . . ?
O12 Rh6 C142 160.8(5) . . ?
O11 Rh6 C142 121.8(5) . . ?
N7 Rh6 C141 130.4(5) . . ?
C139 Rh6 C141 63.7(6) . . ?
C140 Rh6 C141 38.1(5) . . ?
O12 Rh6 C141 143.2(5) . . ?
O11 Rh6 C141 98.9(5) . . ?
C142 Rh6 C141 38.3(4) . . ?
N7 Rh6 C143 98.8(7) . . ?
C139 Rh6 C143 37.3(6) . . ?
C140 Rh6 C143 65.5(7) . . ?
O12 Rh6 C143 122.8(5) . . ?
O11 Rh6 C143 159.8(5) . . ?
C142 Rh6 C143 38.2(4) . . ?
C141 Rh6 C143 63.2(7) . . ?
C150 Rh7 N6 141.0(5) . . ?
C150 Rh7 O14 96.0(4) . . ?
N6 Rh7 O14 84.6(2) . . ?
C150 Rh7 C151 37.6(4) . . ?
N6 Rh7 C151 105.9(4) . . ?
O14 Rh7 C151 110.4(4) . . ?
C150 Rh7 C153 65.7(5) . . ?
N6 Rh7 C153 118.9(4) . . ?
O14 Rh7 C153 156.5(4) . . ?
C151 Rh7 C153 64.7(4) . . ?
C150 Rh7 C149 39.7(5) . . ?
N6 Rh7 C149 159.4(4) . . ?
O14 Rh7 C149 115.8(4) . . ?
C151 Rh7 C149 65.5(4) . . ?
C153 Rh7 C149 40.7(5) . . ?
C150 Rh7 O13 130.9(4) . . ?
N6 Rh7 O13 87.5(2) . . ?
O14 Rh7 O13 78.0(2) . . ?
C151 Rh7 O13 164.6(4) . . ?
C153 Rh7 O13 102.3(3) . . ?
C149 Rh7 O13 99.3(4) . . ?
C150 Rh7 C152 64.0(4) . . ?
N6 Rh7 C152 95.4(3) . . ?
O14 Rh7 C152 147.5(4) . . ?
C151 Rh7 C152 38.4(4) . . ?
C153 Rh7 C152 38.2(4) . . ?
C149 Rh7 C152 65.9(4) . . ?
O13 Rh7 C152 134.5(4) . . ?
N8 Rh8 C163 116.5(9) . . ?
N8 Rh8 O16 85.7(3) . . ?
C163 Rh8 O16 157.7(9) . . ?
N8 Rh8 C161 104.8(5) . . ?
C163 Rh8 C161 65.7(5) . . ?
O16 Rh8 C161 108.7(4) . . ?
N8 Rh8 O15 86.1(3) . . ?
C163 Rh8 O15 103.5(4) . . ?
O16 Rh8 O15 78.4(2) . . ?
C161 Rh8 O15 167.1(4) . . ?
N8 Rh8 C159 156.0(6) . . ?
C163 Rh8 C159 39.5(7) . . ?
O16 Rh8 C159 118.2(6) . . ?
C161 Rh8 C159 67.6(6) . . ?
O15 Rh8 C159 99.7(5) . . ?
N8 Rh8 C162 93.7(4) . . ?
C163 Rh8 C162 37.9(5) . . ?
O16 Rh8 C162 146.5(3) . . ?
C161 Rh8 C162 39.2(4) . . ?
O15 Rh8 C162 135.1(3) . . ?
C159 Rh8 C162 65.7(6) . . ?
N8 Rh8 C160 140.3(6) . . ?
C163 Rh8 C160 65.5(8) . . ?
O16 Rh8 C160 96.7(5) . . ?
C161 Rh8 C160 37.0(4) . . ?
O15 Rh8 C160 133.2(6) . . ?
C159 Rh8 C160 41.9(7) . . ?
C162 Rh8 C160 63.2(6) . . ?
C17 N1 C13 117.9(6) . . ?
C17 N1 Rh1 122.0(6) . . ?
C13 N1 Rh1 119.8(5) . . ?
C28 N2 C24 120.5(8) . . ?
C28 N2 Rh3 118.8(7) . . ?
C24 N2 Rh3 120.6(6) . . ?
C29 N3 C33 119.0(9) . . ?
C29 N3 Rh2 120.6(9) . . ?
C33 N3 Rh2 120.1(7) . . ?
C44 N4 C40 117.7(7) . . ?
C44 N4 Rh4 122.3(7) . . ?
C40 N4 Rh4 119.9(5) . . ?
C97 N5 C101 119.7(9) . . ?
C97 N5 Rh5 120.2(8) . . ?
C101 N5 Rh5 120.1(6) . . ?
C108 N6 C112 117.7(7) . . ?
C108 N6 Rh7 122.3(6) . . ?
C112 N6 Rh7 119.9(6) . . ?
C117 N7 C113 120.0(12) . . ?
C117 N7 Rh6 118.7(9) . . ?
C113 N7 Rh6 121.3(8) . . ?
C128 N8 C124 113.3(11) . . ?
C128 N8 Rh8 119.8(9) . . ?
C124 N8 Rh8 126.8(8) . . ?
C1 O1 Rh1 115.5(5) . . ?
C2 O2 Rh1 115.7(5) . . ?
C4 O3 Rh2 114.9(6) . . ?
C5 O4 Rh2 117.0(6) . . ?
C7 O5 Rh3 116.0(5) . . ?
C8 O6 Rh3 115.8(4) . . ?
C10 O7 Rh4 114.7(4) . . ?
C11 O8 Rh4 114.4(5) . . ?
C85 O9 Rh5 115.6(5) . . ?
C86 O10 Rh5 114.8(5) . . ?
C88 O11 Rh6 115.9(5) . . ?
C89 O12 Rh6 115.2(5) . . ?
C91 O13 Rh7 113.4(5) . . ?
C92 O14 Rh7 113.7(5) . . ?
C94 O15 Rh8 112.6(6) . . ?
C95 O16 Rh8 113.7(6) . . ?
C18 S1 C21 94.3(3) . . ?
C23 S2 C20 87.3(4) . . ?
C34 S3 C37 91.5(4) . . ?
C39 S4 C36 90.3(4) . . ?
C102 S5 C105 92.5(3) . . ?
C107 S6 C104 87.7(4) . . ?
C118 S7 C121 90.0(6) . . ?
C123 S8 C120 91.0(6) . . ?
O19 S9 O17 111.9(6) . . ?
O19 S9 O18 116.9(8) . . ?
O17 S9 O18 120.1(6) . . ?
O19 S9 C169 102.5(10) . . ?
O17 S9 C169 101.7(7) . . ?
O18 S9 C169 99.8(6) . . ?
O21 S10 O20 116.6(7) . . ?
O21 S10 O22 116.3(8) . . ?
O20 S10 O22 112.1(8) . . ?
O21 S10 C170 104.1(6) . . ?
O20 S10 C170 103.4(8) . . ?
O22 S10 C170 101.9(7) . . ?
O23 S11 O24 119.4(8) . . ?
O23 S11 O25 126.8(8) . . ?
O24 S11 O25 104.6(9) . . ?
O23 S11 C171 89.2(10) . . ?
O24 S11 C171 104.2(8) . . ?
O25 S11 C171 108.4(9) . . ?
O1 C1 C6 123.3(8) . . ?
O1 C1 C2 116.5(7) . . ?
C6 C1 C2 120.1(8) . . ?
O2 C2 C3 123.2(8) . . ?
O2 C2 C1 115.1(7) . . ?
C3 C2 C1 121.7(8) . . ?
C2 C3 C4 118.1(8) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
O3 C4 C3 122.8(9) . . ?
O3 C4 C5 116.6(8) . . ?
C3 C4 C5 120.6(8) . . ?
O4 C5 C6 125.0(9) . . ?
O4 C5 C4 114.9(8) . . ?
C6 C5 C4 120.2(8) . . ?
C5 C6 C1 119.1(8) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
O5 C7 C12 122.8(7) . . ?
O5 C7 C8 117.0(6) . . ?
C12 C7 C8 120.2(7) . . ?
O6 C8 C9 125.2(7) . . ?
O6 C8 C7 114.2(6) . . ?
C9 C8 C7 120.6(6) . . ?
C8 C9 C10 121.1(7) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
O7 C10 C9 125.4(7) . . ?
O7 C10 C11 116.4(6) . . ?
C9 C10 C11 118.2(6) . . ?
O8 C11 C12 121.7(7) . . ?
O8 C11 C10 116.7(7) . . ?
C12 C11 C10 121.5(6) . . ?
C11 C12 C7 118.4(7) . . ?
C11 C12 H12 120.8 . . ?
C7 C12 H12 120.8 . . ?
N1 C13 C14 124.0(8) . . ?
N1 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
C15 C14 C13 120.0(8) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 117.8(7) . . ?
C14 C15 C19 120.7(9) . . ?
C16 C15 C19 121.5(7) . . ?
C15 C16 C17 118.4(7) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
N1 C17 C16 121.8(8) . . ?
N1 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C19 C18 S1 114.6(5) . . ?
C19 C18 H18 122.7 . . ?
S1 C18 H18 122.7 . . ?
C20 C19 C15 126.7(9) . . ?
C20 C19 C18 105.6(7) . . ?
C15 C19 C18 127.6(7) . . ?
C21 C20 C19 117.2(8) . . ?
C21 C20 S2 108.4(5) . . ?
C19 C20 S2 134.4(7) . . ?
C20 C21 C22 116.1(8) . . ?
C20 C21 S1 108.3(5) . . ?
C22 C21 S1 135.6(6) . . ?
C23 C22 C21 101.9(7) . . ?
C23 C22 C26 133.5(8) . . ?
C21 C22 C26 124.5(9) . . ?
C22 C23 S2 125.7(7) . . ?
C22 C23 H23 117.1 . . ?
S2 C23 H23 117.1 . . ?
N2 C24 C25 120.6(9) . . ?
N2 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 121.2(10) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 120.5(9) . . ?
C25 C26 C22 119.3(9) . . ?
C27 C26 C22 120.1(7) . . ?
C26 C27 C28 116.7(8) . . ?
C26 C27 H27 121.6 . . ?
C28 C27 H27 121.6 . . ?
N2 C28 C27 120.4(9) . . ?
N2 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
N3 C29 C30 119.5(11) . . ?
N3 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 119.3(9) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 120.1(8) . . ?
C30 C31 C35 121.1(8) . . ?
C32 C31 C35 118.8(10) . . ?
C33 C32 C31 116.9(10) . . ?
C33 C32 H32 121.6 . . ?
C31 C32 H32 121.6 . . ?
N3 C33 C32 125.1(9) . . ?
N3 C33 H33 117.5 . . ?
C32 C33 H33 117.5 . . ?
C35 C34 S3 119.2(6) . . ?
C35 C34 H34 120.4 . . ?
S3 C34 H34 120.4 . . ?
C34 C35 C36 105.1(7) . . ?
C34 C35 C31 129.9(8) . . ?
C36 C35 C31 124.9(9) . . ?
C37 C36 C35 117.1(8) . . ?
C37 C36 S4 107.8(5) . . ?
C35 C36 S4 135.2(7) . . ?
C36 C37 C38 116.9(8) . . ?
C36 C37 S3 107.0(5) . . ?
C38 C37 S3 136.0(7) . . ?
C39 C38 C37 106.0(7) . . ?
C39 C38 C42 128.2(7) . . ?
C37 C38 C42 125.8(9) . . ?
C38 C39 S4 118.9(5) . . ?
C38 C39 H39 120.6 . . ?
S4 C39 H39 120.6 . . ?
N4 C40 C41 123.8(8) . . ?
N4 C40 H40 118.1 . . ?
C41 C40 H40 118.1 . . ?
C42 C41 C40 120.3(9) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 118.0(8) . . ?
C43 C42 C38 121.2(8) . . ?
C41 C42 C38 120.8(9) . . ?
C42 C43 C44 120.8(7) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
N4 C44 C43 119.1(9) . . ?
N4 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C50 C45 C46 127.4(16) . . ?
C50 C45 C49 127.4(15) . . ?
C46 C45 C49 105.2(9) . . ?
C50 C45 Rh1 124.3(9) . . ?
C46 C45 Rh1 68.6(5) . . ?
C49 C45 Rh1 69.6(5) . . ?
C47 C46 C45 110.0(10) . . ?
C47 C46 C51 124.4(11) . . ?
C45 C46 C51 125.3(12) . . ?
C47 C46 Rh1 74.0(5) . . ?
C45 C46 Rh1 71.1(5) . . ?
C51 C46 Rh1 126.3(7) . . ?
C46 C47 C48 107.9(10) . . ?
C46 C47 C52 125.4(10) . . ?
C48 C47 C52 126.5(11) . . ?
C46 C47 Rh1 69.1(5) . . ?
C48 C47 Rh1 67.9(5) . . ?
C52 C47 Rh1 124.3(6) . . ?
C47 C48 C49 111.4(11) . . ?
C47 C48 C53 122.4(11) . . ?
C49 C48 C53 125.8(10) . . ?
C47 C48 Rh1 73.7(6) . . ?
C49 C48 Rh1 72.2(6) . . ?
C53 C48 Rh1 126.8(7) . . ?
C48 C49 C54 126.1(14) . . ?
C48 C49 C45 105.1(9) . . ?
C54 C49 C45 128.7(14) . . ?
C48 C49 Rh1 68.9(5) . . ?
C54 C49 Rh1 124.5(8) . . ?
C45 C49 Rh1 70.0(5) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C59 C55 C56 106.8(11) . . ?
C59 C55 C60 131.7(18) . . ?
C56 C55 C60 121.4(17) . . ?
C59 C55 Rh2 70.1(7) . . ?
C56 C55 Rh2 69.6(5) . . ?
C60 C55 Rh2 124.3(9) . . ?
C57 C56 C55 105.1(13) . . ?
C57 C56 C61 123.8(14) . . ?
C55 C56 C61 131.1(13) . . ?
C57 C56 Rh2 68.4(6) . . ?
C55 C56 Rh2 70.2(6) . . ?
C61 C56 Rh2 126.4(9) . . ?
C58 C57 C56 109.2(14) . . ?
C58 C57 C62 121.1(17) . . ?
C56 C57 C62 129.5(17) . . ?
C58 C57 Rh2 71.6(8) . . ?
C56 C57 Rh2 72.0(7) . . ?
C62 C57 Rh2 126.3(10) . . ?
C57 C58 C59 108.2(15) . . ?
C57 C58 C63 132.5(19) . . ?
C59 C58 C63 119(2) . . ?
C57 C58 Rh2 70.0(8) . . ?
C59 C58 Rh2 71.2(9) . . ?
C63 C58 Rh2 121.8(11) . . ?
C55 C59 C58 110.7(13) . . ?
C55 C59 C64 123(2) . . ?
C58 C59 C64 126(2) . . ?
C55 C59 Rh2 72.3(7) . . ?
C58 C59 Rh2 70.5(8) . . ?
C64 C59 Rh2 123.6(10) . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C69 112.3(8) . . ?
C66 C65 C70 126.2(8) . . ?
C69 C65 C70 121.4(9) . . ?
C66 C65 Rh3 70.9(4) . . ?
C69 C65 Rh3 70.8(4) . . ?
C70 C65 Rh3 123.2(6) . . ?
C65 C66 C71 130.1(9) . . ?
C65 C66 C67 106.9(7) . . ?
C71 C66 C67 123.0(9) . . ?
C65 C66 Rh3 71.9(5) . . ?
C71 C66 Rh3 125.5(6) . . ?
C67 C66 Rh3 68.6(4) . . ?
C68 C67 C66 107.7(8) . . ?
C68 C67 C72 124.0(9) . . ?
C66 C67 C72 128.2(10) . . ?
C68 C67 Rh3 71.8(5) . . ?
C66 C67 Rh3 70.6(5) . . ?
C72 C67 Rh3 124.4(6) . . ?
C67 C68 C69 108.0(8) . . ?
C67 C68 C73 126.3(10) . . ?
C69 C68 C73 125.6(10) . . ?
C67 C68 Rh3 68.3(4) . . ?
C69 C68 Rh3 70.8(4) . . ?
C73 C68 Rh3 123.3(6) . . ?
C68 C69 C74 124.1(9) . . ?
C68 C69 C65 105.0(9) . . ?
C74 C69 C65 130.8(9) . . ?
C68 C69 Rh3 69.8(5) . . ?
C74 C69 Rh3 127.9(7) . . ?
C65 C69 Rh3 69.5(4) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C79 103.7(14) . . ?
C76 C75 C80 130.4(18) . . ?
C79 C75 C80 125.8(16) . . ?
C76 C75 Rh4 68.1(7) . . ?
C79 C75 Rh4 69.2(8) . . ?
C80 C75 Rh4 123.8(8) . . ?
C75 C76 C77 122.5(14) . . ?
C75 C76 C81 116.7(15) . . ?
C77 C76 C81 120.6(14) . . ?
C75 C76 Rh4 76.4(8) . . ?
C77 C76 Rh4 72.1(6) . . ?
C81 C76 Rh4 128.7(9) . . ?
C76 C77 C78 102.1(12) . . ?
C76 C77 C82 140.0(18) . . ?
C78 C77 C82 117.8(19) . . ?
C76 C77 Rh4 70.6(6) . . ?
C78 C77 Rh4 68.0(6) . . ?
C82 C77 Rh4 125.5(9) . . ?
C77 C78 C83 147(2) . . ?
C77 C78 C79 104.9(12) . . ?
C83 C78 C79 108(2) . . ?
C77 C78 Rh4 72.1(6) . . ?
C83 C78 Rh4 121.2(12) . . ?
C79 C78 Rh4 70.8(6) . . ?
C75 C79 C84 116.9(18) . . ?
C75 C79 C78 106.7(13) . . ?
C84 C79 C78 136(2) . . ?
C75 C79 Rh4 73.7(7) . . ?
C84 C79 Rh4 125.9(12) . . ?
C78 C79 Rh4 65.4(6) . . ?
C75 C80 H80A 109.5 . . ?
C75 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C75 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C76 C81 H81A 109.5 . . ?
C76 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C76 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C78 C83 H83A 109.5 . . ?
C78 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C78 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C79 C84 H84A 109.5 . . ?
C79 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C79 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O9 C85 C90 124.7(7) . . ?
O9 C85 C86 116.7(7) . . ?
C90 C85 C86 118.6(7) . . ?
O10 C86 C87 122.4(8) . . ?
O10 C86 C85 115.6(8) . . ?
C87 C86 C85 122.0(9) . . ?
C88 C87 C86 118.6(8) . . ?
C88 C87 H87 120.7 . . ?
C86 C87 H87 120.7 . . ?
O11 C88 C87 124.4(8) . . ?
O11 C88 C89 114.8(8) . . ?
C87 C88 C89 120.8(8) . . ?
O12 C89 C90 124.6(7) . . ?
O12 C89 C88 117.0(7) . . ?
C90 C89 C88 118.3(8) . . ?
C85 C90 C89 121.4(8) . . ?
C85 C90 H90 119.3 . . ?
C89 C90 H90 119.3 . . ?
O13 C91 C96 122.2(8) . . ?
O13 C91 C92 118.1(7) . . ?
C96 C91 C92 119.7(7) . . ?
O14 C92 C93 120.1(8) . . ?
O14 C92 C91 116.8(7) . . ?
C93 C92 C91 123.1(7) . . ?
C92 C93 C94 116.0(9) . . ?
C92 C93 H93 122.0 . . ?
C94 C93 H93 122.0 . . ?
O15 C94 C93 120.4(9) . . ?
O15 C94 C95 116.8(8) . . ?
C93 C94 C95 122.8(8) . . ?
O16 C95 C96 124.0(9) . . ?
O16 C95 C94 117.7(7) . . ?
C96 C95 C94 118.2(7) . . ?
C91 C96 C95 120.1(8) . . ?
C91 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
N5 C97 C98 119.5(9) . . ?
N5 C97 H97 120.3 . . ?
C98 C97 H97 120.3 . . ?
C99 C98 C97 120.0(8) . . ?
C99 C98 H98 120.0 . . ?
C97 C98 H98 120.0 . . ?
C100 C99 C98 118.2(9) . . ?
C100 C99 C103 120.4(9) . . ?
C98 C99 C103 121.4(7) . . ?
C101 C100 C99 119.7(10) . . ?
C101 C100 H100 120.2 . . ?
C99 C100 H100 120.2 . . ?
N5 C101 C100 122.9(9) . . ?
N5 C101 H101 118.5 . . ?
C100 C101 H101 118.5 . . ?
C103 C102 S5 114.2(5) . . ?
C103 C102 H102 122.9 . . ?
S5 C102 H102 122.9 . . ?
C104 C103 C102 108.8(7) . . ?
C104 C103 C99 125.2(7) . . ?
C102 C103 C99 125.9(7) . . ?
C105 C104 C103 115.5(7) . . ?
C105 C104 S6 109.3(6) . . ?
C103 C104 S6 134.7(7) . . ?
C104 C105 C106 116.9(7) . . ?
C104 C105 S5 108.9(5) . . ?
C106 C105 S5 134.1(6) . . ?
C107 C106 C105 100.5(7) . . ?
C107 C106 C110 133.4(7) . . ?
C105 C106 C110 125.9(7) . . ?
C106 C107 S6 125.5(6) . . ?
C106 C107 H107 117.3 . . ?
S6 C107 H107 117.3 . . ?
N6 C108 C109 121.0(7) . . ?
N6 C108 H108 119.5 . . ?
C109 C108 H108 119.5 . . ?
C110 C109 C108 121.6(7) . . ?
C110 C109 H109 119.2 . . ?
C108 C109 H109 119.2 . . ?
C109 C110 C111 117.0(8) . . ?
C109 C110 C106 124.0(7) . . ?
C111 C110 C106 119.0(7) . . ?
C112 C111 C110 118.6(8) . . ?
C112 C111 H111 120.7 . . ?
C110 C111 H111 120.7 . . ?
C111 C112 N6 124.0(9) . . ?
C111 C112 H112 118.0 . . ?
N6 C112 H112 118.0 . . ?
N7 C113 C114 121.1(11) . . ?
N7 C113 H113 119.5 . . ?
C114 C113 H113 119.5 . . ?
C113 C114 C115 120.2(11) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 H114 119.9 . . ?
C116 C115 C119 124.5(13) . . ?
C116 C115 C114 114.2(13) . . ?
C119 C115 C114 121.3(11) . . ?
C117 C116 C115 124.1(13) . . ?
C117 C116 H116 117.9 . . ?
C115 C116 H116 117.9 . . ?
N7 C117 C116 120.5(12) . . ?
N7 C117 H117 119.8 . . ?
C116 C117 H117 119.8 . . ?
C119 C118 S7 120.1(9) . . ?
C119 C118 H118 119.9 . . ?
S7 C118 H118 119.9 . . ?
C115 C119 C118 127.7(11) . . ?
C115 C119 C120 129.6(11) . . ?
C118 C119 C120 102.7(12) . . ?
C121 C120 C119 116.7(11) . . ?
C121 C120 S8 111.1(9) . . ?
C119 C120 S8 132.3(11) . . ?
C120 C121 C122 115.0(10) . . ?
C120 C121 S7 110.5(8) . . ?
C122 C121 S7 134.5(10) . . ?
C123 C122 C121 108.6(11) . . ?
C123 C122 C126 125.0(11) . . ?
C121 C122 C126 126.2(10) . . ?
C122 C123 S8 114.3(8) . . ?
C122 C123 H123 122.8 . . ?
S8 C123 H123 122.8 . . ?
C125 C124 N8 126.5(11) . . ?
C125 C124 H124 116.8 . . ?
N8 C124 H124 116.8 . . ?
C124 C125 C126 121.0(13) . . ?
C124 C125 H125 119.5 . . ?
C126 C125 H125 119.5 . . ?
C125 C126 C122 123.2(12) . . ?
C125 C126 C127 112.6(13) . . ?
C122 C126 C127 124.3(10) . . ?
C128 C127 C126 122.5(11) . . ?
C128 C127 H127 118.8 . . ?
C126 C127 H127 118.8 . . ?
C127 C128 N8 124.1(12) . . ?
C127 C128 H128 117.9 . . ?
N8 C128 H128 117.9 . . ?
C130 C129 C133 106.9(14) . . ?
C130 C129 C134 122.8(15) . . ?
C133 C129 C134 130.2(18) . . ?
C130 C129 Rh5 71.5(7) . . ?
C133 C129 Rh5 69.5(7) . . ?
C134 C129 Rh5 126.0(9) . . ?
C131 C130 C129 107.4(13) . . ?
C131 C130 C135 123.2(18) . . ?
C129 C130 C135 129.3(16) . . ?
C131 C130 Rh5 72.7(7) . . ?
C129 C130 Rh5 70.1(7) . . ?
C135 C130 Rh5 125.4(8) . . ?
C130 C131 C132 112.0(18) . . ?
C130 C131 C136 128.5(19) . . ?
C132 C131 C136 119(2) . . ?
C130 C131 Rh5 70.3(8) . . ?
C132 C131 Rh5 69.3(8) . . ?
C136 C131 Rh5 121.2(11) . . ?
C131 C132 C133 105.3(14) . . ?
C131 C132 C137 136(2) . . ?
C133 C132 C137 118(2) . . ?
C131 C132 Rh5 73.0(8) . . ?
C133 C132 Rh5 69.8(7) . . ?
C137 C132 Rh5 128.0(9) . . ?
C132 C133 C129 108.1(13) . . ?
C132 C133 C138 131.8(19) . . ?
C129 C133 C138 120(2) . . ?
C132 C133 Rh5 71.0(7) . . ?
C129 C133 Rh5 70.7(6) . . ?
C138 C133 Rh5 122.0(9) . . ?
C129 C134 H13D 109.5 . . ?
C129 C134 H13E 109.5 . . ?
H13D C134 H13E 109.5 . . ?
C129 C134 H13F 109.5 . . ?
H13D C134 H13F 109.5 . . ?
H13E C134 H13F 109.5 . . ?
C130 C135 H13A 109.5 . . ?
C130 C135 H13B 109.5 . . ?
H13A C135 H13B 109.5 . . ?
C130 C135 H13C 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
C131 C136 H13G 109.5 . . ?
C131 C136 H13H 109.5 . . ?
H13G C136 H13H 109.5 . . ?
C131 C136 H13I 109.5 . . ?
H13G C136 H13I 109.5 . . ?
H13H C136 H13I 109.5 . . ?
C132 C137 H13J 109.5 . . ?
C132 C137 H13K 109.5 . . ?
H13J C137 H13K 109.5 . . ?
C132 C137 H13L 109.5 . . ?
H13J C137 H13L 109.5 . . ?
H13K C137 H13L 109.5 . . ?
C133 C138 H13M 109.5 . . ?
C133 C138 H13N 109.5 . . ?
H13M C138 H13N 109.5 . . ?
C133 C138 H13O 109.5 . . ?
H13M C138 H13O 109.5 . . ?
H13N C138 H13O 109.5 . . ?
C143 C139 C140 110.1(14) . . ?
C143 C139 C144 125.3(17) . . ?
C140 C139 C144 124.6(17) . . ?
C143 C139 Rh6 73.5(10) . . ?
C140 C139 Rh6 70.5(8) . . ?
C144 C139 Rh6 122.3(9) . . ?
C141 C140 C139 103.6(15) . . ?
C141 C140 C145 129.2(18) . . ?
C139 C140 C145 127.0(17) . . ?
C141 C140 Rh6 72.2(9) . . ?
C139 C140 Rh6 69.0(8) . . ?
C145 C140 Rh6 126.3(12) . . ?
C140 C141 C142 111.0(14) . . ?
C140 C141 C146 123.1(18) . . ?
C142 C141 C146 124.9(15) . . ?
C140 C141 Rh6 69.7(7) . . ?
C142 C141 Rh6 70.5(8) . . ?
C146 C141 Rh6 118.0(11) . . ?
C143 C142 C141 106.5(15) . . ?
C143 C142 C147 125(2) . . ?
C141 C142 C147 127.9(17) . . ?
C143 C142 Rh6 71.3(8) . . ?
C141 C142 Rh6 71.2(7) . . ?
C147 C142 Rh6 126.2(11) . . ?
C139 C143 C142 108.6(17) . . ?
C139 C143 C148 127.2(18) . . ?
C142 C143 C148 124(2) . . ?
C139 C143 Rh6 69.2(9) . . ?
C142 C143 Rh6 70.5(8) . . ?
C148 C143 Rh6 128.8(14) . . ?
C139 C144 H14D 109.5 . . ?
C139 C144 H14E 109.5 . . ?
H14D C144 H14E 109.5 . . ?
C139 C144 H14F 109.5 . . ?
H14D C144 H14F 109.5 . . ?
H14E C144 H14F 109.5 . . ?
C140 C145 H14M 109.5 . . ?
C140 C145 H14N 109.5 . . ?
H14M C145 H14N 109.5 . . ?
C140 C145 H14O 109.5 . . ?
H14M C145 H14O 109.5 . . ?
H14N C145 H14O 109.5 . . ?
C141 C146 H14A 109.5 . . ?
C141 C146 H14B 109.5 . . ?
H14A C146 H14B 109.5 . . ?
C141 C146 H14C 109.5 . . ?
H14A C146 H14C 109.5 . . ?
H14B C146 H14C 109.5 . . ?
C142 C147 H14J 109.5 . . ?
C142 C147 H14K 109.5 . . ?
H14J C147 H14K 109.5 . . ?
C142 C147 H14L 109.5 . . ?
H14J C147 H14L 109.5 . . ?
H14K C147 H14L 109.5 . . ?
C143 C148 H14G 109.5 . . ?
C143 C148 H14H 109.5 . . ?
H14G C148 H14H 109.5 . . ?
C143 C148 H14I 109.5 . . ?
H14G C148 H14I 109.5 . . ?
H14H C148 H14I 109.5 . . ?
C150 C149 C153 103.6(9) . . ?
C150 C149 C154 127.7(15) . . ?
C153 C149 C154 128.7(15) . . ?
C150 C149 Rh7 69.0(6) . . ?
C153 C149 Rh7 69.3(5) . . ?
C154 C149 Rh7 125.2(8) . . ?
C151 C150 C149 110.8(12) . . ?
C151 C150 C155 122.3(14) . . ?
C149 C150 C155 126.8(12) . . ?
C151 C150 Rh7 72.1(6) . . ?
C149 C150 Rh7 71.4(6) . . ?
C155 C150 Rh7 120.6(8) . . ?
C150 C151 C152 109.4(11) . . ?
C150 C151 C156 125.6(13) . . ?
C152 C151 C156 124.9(11) . . ?
C150 C151 Rh7 70.3(6) . . ?
C152 C151 Rh7 72.7(6) . . ?
C156 C151 Rh7 125.4(8) . . ?
C153 C152 C151 107.5(10) . . ?
C153 C152 C157 121.9(12) . . ?
C151 C152 C157 130.5(11) . . ?
C153 C152 Rh7 69.0(5) . . ?
C151 C152 Rh7 68.9(6) . . ?
C157 C152 Rh7 125.5(7) . . ?
C152 C153 C149 108.5(11) . . ?
C152 C153 C158 127.8(12) . . ?
C149 C153 C158 123.7(11) . . ?
C152 C153 Rh7 72.8(6) . . ?
C149 C153 Rh7 70.0(6) . . ?
C158 C153 Rh7 122.8(7) . . ?
C149 C154 H15J 109.5 . . ?
C149 C154 H15K 109.5 . . ?
H15J C154 H15K 109.5 . . ?
C149 C154 H15L 109.5 . . ?
H15J C154 H15L 109.5 . . ?
H15K C154 H15L 109.5 . . ?
C150 C155 H15M 109.5 . . ?
C150 C155 H15N 109.5 . . ?
H15M C155 H15N 109.5 . . ?
C150 C155 H15O 109.5 . . ?
H15M C155 H15O 109.5 . . ?
H15N C155 H15O 109.5 . . ?
C151 C156 H15D 109.5 . . ?
C151 C156 H15E 109.5 . . ?
H15D C156 H15E 109.5 . . ?
C151 C156 H15F 109.5 . . ?
H15D C156 H15F 109.5 . . ?
H15E C156 H15F 109.5 . . ?
C152 C157 H15A 109.5 . . ?
C152 C157 H15B 109.5 . . ?
H15A C157 H15B 109.5 . . ?
C152 C157 H15C 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
C153 C158 H15G 109.5 . . ?
C153 C158 H15H 109.5 . . ?
H15G C158 H15H 109.5 . . ?
C153 C158 H15I 109.5 . . ?
H15G C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?
C164 C159 C163 120(2) . . ?
C164 C159 C160 138(2) . . ?
C163 C159 C160 102.2(14) . . ?
C164 C159 Rh8 124.1(11) . . ?
C163 C159 Rh8 68.8(8) . . ?
C160 C159 Rh8 70.7(8) . . ?
C161 C160 C159 108.6(18) . . ?
C161 C160 C165 129.5(19) . . ?
C159 C160 C165 121(2) . . ?
C161 C160 Rh8 69.1(10) . . ?
C159 C160 Rh8 67.4(9) . . ?
C165 C160 Rh8 121.4(10) . . ?
C160 C161 C162 108.6(14) . . ?
C160 C161 C166 119.4(16) . . ?
C162 C161 C166 131.0(16) . . ?
C160 C161 Rh8 73.9(10) . . ?
C162 C161 Rh8 72.0(6) . . ?
C166 C161 Rh8 128.7(8) . . ?
C163 C162 C161 108.3(16) . . ?
C163 C162 C167 129.3(16) . . ?
C161 C162 C167 122.3(12) . . ?
C163 C162 Rh8 68.4(7) . . ?
C161 C162 Rh8 68.9(6) . . ?
C167 C162 Rh8 125.9(8) . . ?
C162 C163 C159 111.6(17) . . ?
C162 C163 C168 120(2) . . ?
C159 C163 C168 128.8(18) . . ?
C162 C163 Rh8 73.6(6) . . ?
C159 C163 Rh8 71.7(8) . . ?
C168 C163 Rh8 122.7(11) . . ?
C159 C164 H16M 109.5 . . ?
C159 C164 H16N 109.5 . . ?
H16M C164 H16N 109.5 . . ?
C159 C164 H16O 109.5 . . ?
H16M C164 H16O 109.5 . . ?
H16N C164 H16O 109.5 . . ?
C160 C165 H16J 109.5 . . ?
C160 C165 H16K 109.5 . . ?
H16J C165 H16K 109.5 . . ?
C160 C165 H16L 109.5 . . ?
H16J C165 H16L 109.5 . . ?
H16K C165 H16L 109.5 . . ?
C161 C166 H16D 109.5 . . ?
C161 C166 H16E 109.5 . . ?
H16D C166 H16E 109.5 . . ?
C161 C166 H16F 109.5 . . ?
H16D C166 H16F 109.5 . . ?
H16E C166 H16F 109.5 . . ?
C162 C167 H16A 109.5 . . ?
C162 C167 H16B 109.5 . . ?
H16A C167 H16B 109.5 . . ?
C162 C167 H16C 109.5 . . ?
H16A C167 H16C 109.5 . . ?
H16B C167 H16C 109.5 . . ?
C163 C168 H16G 109.5 . . ?
C163 C168 H16H 109.5 . . ?
H16G C168 H16H 109.5 . . ?
C163 C168 H16I 109.5 . . ?
H16G C168 H16I 109.5 . . ?
H16H C168 H16I 109.5 . . ?
F1 C169 F3 105.8(14) . . ?
F1 C169 F2 102.8(12) . . ?
F3 C169 F2 106.1(18) . . ?
F1 C169 S9 120.7(13) . . ?
F3 C169 S9 112.3(12) . . ?
F2 C169 S9 107.9(10) . . ?
F4 C170 F6 105.7(10) . . ?
F4 C170 F5 103.2(12) . . ?
F6 C170 F5 103.3(13) . . ?
F4 C170 S10 117.9(10) . . ?
F6 C170 S10 114.0(10) . . ?
F5 C170 S10 111.2(9) . . ?
F7 C171 F9 105.8(19) . . ?
F7 C171 F8 117(2) . . ?
F9 C171 F8 111.1(17) . . ?
F7 C171 S11 105.6(15) . . ?
F9 C171 S11 107.5(17) . . ?
F8 C171 S11 109.2(14) . . ?
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 C48 2.103(10) . ?
Rh1 O1 2.114(5) . ?
Rh1 C46 2.118(9) . ?
Rh1 O2 2.126(6) . ?
Rh1 N1 2.135(6) . ?
Rh1 C49 2.146(9) . ?
Rh1 C45 2.152(9) . ?
Rh1 C47 2.178(9) . ?
Rh2 C57 2.100(12) . ?
Rh2 O4 2.109(6) . ?
Rh2 N3 2.114(9) . ?
Rh2 C58 2.120(15) . ?
Rh2 C59 2.130(13) . ?
Rh2 O3 2.133(6) . ?
Rh2 C56 2.149(10) . ?
Rh2 C55 2.157(10) . ?
Rh3 O5 2.098(5) . ?
Rh3 C67 2.107(8) . ?
Rh3 O6 2.116(5) . ?
Rh3 C66 2.135(8) . ?
Rh3 N2 2.136(7) . ?
Rh3 C65 2.148(7) . ?
Rh3 C68 2.153(8) . ?
Rh3 C69 2.166(8) . ?
Rh4 C78 2.056(10) . ?
Rh4 C76 2.094(11) . ?
Rh4 C77 2.112(9) . ?
Rh4 N4 2.113(7) . ?
Rh4 O8 2.119(6) . ?
Rh4 O7 2.122(5) . ?
Rh4 C79 2.136(12) . ?
Rh4 C75 2.193(12) . ?
Rh5 C133 2.115(11) . ?
Rh5 O9 2.129(6) . ?
Rh5 C132 2.130(12) . ?
Rh5 C129 2.131(12) . ?
Rh5 O10 2.132(7) . ?
Rh5 N5 2.144(8) . ?
Rh5 C130 2.149(11) . ?
Rh5 C131 2.178(14) . ?
Rh6 N7 2.072(11) . ?
Rh6 C139 2.081(14) . ?
Rh6 C140 2.101(15) . ?
Rh6 O12 2.117(5) . ?
Rh6 O11 2.125(7) . ?
Rh6 C142 2.126(11) . ?
Rh6 C141 2.134(13) . ?
Rh6 C143 2.135(16) . ?
Rh7 C150 2.091(10) . ?
Rh7 N6 2.092(7) . ?
Rh7 O14 2.101(6) . ?
Rh7 C151 2.115(10) . ?
Rh7 C153 2.115(10) . ?
Rh7 C149 2.124(10) . ?
Rh7 O13 2.133(5) . ?
Rh7 C152 2.164(9) . ?
Rh8 N8 2.094(11) . ?
Rh8 C163 2.102(11) . ?
Rh8 O16 2.112(6) . ?
Rh8 C161 2.127(12) . ?
Rh8 O15 2.139(7) . ?
Rh8 C159 2.140(13) . ?
Rh8 C162 2.168(10) . ?
Rh8 C160 2.187(19) . ?
N1 C17 1.308(9) . ?
N1 C13 1.346(10) . ?
N2 C28 1.305(11) . ?
N2 C24 1.354(12) . ?
N3 C29 1.338(13) . ?
N3 C33 1.354(13) . ?
N4 C44 1.337(11) . ?
N4 C40 1.365(11) . ?
N5 C97 1.340(11) . ?
N5 C101 1.341(13) . ?
N6 C108 1.337(11) . ?
N6 C112 1.375(11) . ?
N7 C117 1.346(14) . ?
N7 C113 1.360(13) . ?
N8 C128 1.356(13) . ?
N8 C124 1.373(16) . ?
O1 C1 1.293(9) . ?
O2 C2 1.300(9) . ?
O3 C4 1.283(10) . ?
O4 C5 1.277(9) . ?
O5 C7 1.259(8) . ?
O6 C8 1.285(8) . ?
O7 C10 1.282(8) . ?
O8 C11 1.289(8) . ?
O9 C85 1.279(9) . ?
O10 C86 1.314(10) . ?
O11 C88 1.274(10) . ?
O12 C89 1.269(10) . ?
O13 C91 1.276(9) . ?
O14 C92 1.316(9) . ?
O15 C94 1.323(10) . ?
O16 C95 1.302(10) . ?
O17 S9 1.388(7) . ?
O18 S9 1.499(10) . ?
O19 S9 1.374(11) . ?
O20 S10 1.449(12) . ?
O21 S10 1.420(9) . ?
O22 S10 1.468(12) . ?
O23 S11 1.335(9) . ?
O24 S11 1.494(12) . ?
O25 S11 1.498(13) . ?
S1 C18 1.595(7) . ?
S1 C21 1.757(8) . ?
S2 C23 1.584(8) . ?
S2 C20 1.772(10) . ?
S3 C34 1.583(8) . ?
S3 C37 1.776(9) . ?
S4 C39 1.639(6) . ?
S4 C36 1.767(9) . ?
S5 C102 1.628(7) . ?
S5 C105 1.769(7) . ?
S6 C107 1.588(8) . ?
S6 C104 1.763(7) . ?
S7 C118 1.606(13) . ?
S7 C121 1.764(10) . ?
S8 C123 1.673(12) . ?
S8 C120 1.747(11) . ?
S9 C169 1.705(17) . ?
S10 C170 1.778(14) . ?
S11 C171 1.81(2) . ?
F1 C169 1.311(13) . ?
F2 C169 1.401(15) . ?
F3 C169 1.327(14) . ?
F4 C170 1.291(13) . ?
F5 C170 1.350(15) . ?
F6 C170 1.342(14) . ?
F7 C171 1.309(15) . ?
F8 C171 1.382(16) . ?
F9 C171 1.319(15) . ?
C1 C6 1.397(11) . ?
C1 C2 1.512(12) . ?
C2 C3 1.357(11) . ?
C3 C4 1.414(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.515(13) . ?
C5 C6 1.372(12) . ?
C6 H6 0.9500 . ?
C7 C12 1.398(10) . ?
C7 C8 1.498(11) . ?
C8 C9 1.345(9) . ?
C9 C10 1.391(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.511(11) . ?
C11 C12 1.370(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.354(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(12) . ?
C15 C19 1.487(11) . ?
C16 C17 1.448(11) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.494(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.424(11) . ?
C20 C21 1.366(10) . ?
C21 C22 1.443(10) . ?
C22 C23 1.324(12) . ?
C22 C26 1.537(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.335(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.369(12) . ?
C27 C28 1.479(12) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.441(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.401(12) . ?
C31 C35 1.538(12) . ?
C32 C33 1.358(14) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.399(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.418(10) . ?
C36 C37 1.371(11) . ?
C37 C38 1.419(10) . ?
C38 C39 1.360(11) . ?
C38 C42 1.501(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.369(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.366(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.350(10) . ?
C43 C44 1.475(12) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.47(2) . ?
C45 C46 1.472(15) . ?
C45 C49 1.483(17) . ?
C46 C47 1.362(14) . ?
C46 C51 1.556(16) . ?
C47 C48 1.407(13) . ?
C47 C52 1.538(14) . ?
C48 C49 1.418(16) . ?
C48 C53 1.487(16) . ?
C49 C54 1.458(17) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C59 1.382(15) . ?
C55 C56 1.479(19) . ?
C55 C60 1.50(2) . ?
C56 C57 1.440(14) . ?
C56 C61 1.53(2) . ?
C57 C58 1.388(15) . ?
C57 C62 1.467(19) . ?
C58 C59 1.396(15) . ?
C58 C63 1.47(2) . ?
C59 C64 1.452(16) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.366(12) . ?
C65 C69 1.468(12) . ?
C65 C70 1.512(13) . ?
C66 C71 1.423(12) . ?
C66 C67 1.479(12) . ?
C67 C68 1.453(13) . ?
C67 C72 1.498(15) . ?
C68 C69 1.455(13) . ?
C68 C73 1.501(12) . ?
C69 C74 1.462(14) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.312(17) . ?
C75 C79 1.378(16) . ?
C75 C80 1.510(15) . ?
C76 C77 1.346(14) . ?
C76 C81 1.47(2) . ?
C77 C78 1.423(15) . ?
C77 C82 1.455(18) . ?
C78 C83 1.499(17) . ?
C78 C79 1.57(2) . ?
C79 C84 1.50(2) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C90 1.354(11) . ?
C85 C86 1.506(12) . ?
C86 C87 1.384(13) . ?
C87 C88 1.359(13) . ?
C87 H87 0.9500 . ?
C88 C89 1.529(11) . ?
C89 C90 1.397(11) . ?
C90 H90 0.9500 . ?
C91 C96 1.380(11) . ?
C91 C92 1.471(12) . ?
C92 C93 1.391(12) . ?
C93 C94 1.403(13) . ?
C93 H93 0.9500 . ?
C94 C95 1.485(14) . ?
C95 C96 1.413(12) . ?
C96 H96 0.9500 . ?
C97 C98 1.416(13) . ?
C97 H97 0.9500 . ?
C98 C99 1.381(12) . ?
C98 H98 0.9500 . ?
C99 C100 1.379(12) . ?
C99 C103 1.517(12) . ?
C100 C101 1.353(14) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C102 C103 1.444(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.394(10) . ?
C104 C105 1.372(11) . ?
C105 C106 1.450(11) . ?
C106 C107 1.378(10) . ?
C106 C110 1.472(11) . ?
C107 H107 0.9500 . ?
C108 C109 1.381(11) . ?
C108 H108 0.9500 . ?
C109 C110 1.358(10) . ?
C109 H109 0.9500 . ?
C110 C111 1.440(11) . ?
C111 C112 1.321(12) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C114 1.383(16) . ?
C113 H113 0.9500 . ?
C114 C115 1.459(16) . ?
C114 H114 0.9500 . ?
C115 C116 1.376(17) . ?
C115 C119 1.397(16) . ?
C116 C117 1.365(18) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 C119 1.437(15) . ?
C118 H118 0.9500 . ?
C119 C120 1.459(16) . ?
C120 C121 1.343(15) . ?
C121 C122 1.419(15) . ?
C122 C123 1.411(14) . ?
C122 C126 1.434(16) . ?
C123 H123 0.9500 . ?
C124 C125 1.350(17) . ?
C124 H124 0.9500 . ?
C125 C126 1.379(15) . ?
C125 H125 0.9500 . ?
C126 C127 1.474(16) . ?
C127 C128 1.324(15) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C129 C130 1.405(19) . ?
C129 C133 1.444(19) . ?
C129 C134 1.49(2) . ?
C130 C131 1.37(2) . ?
C130 C135 1.532(17) . ?
C131 C132 1.39(2) . ?
C131 C136 1.55(3) . ?
C132 C133 1.422(15) . ?
C132 C137 1.510(15) . ?
C133 C138 1.47(2) . ?
C134 H13D 0.9800 . ?
C134 H13E 0.9800 . ?
C134 H13F 0.9800 . ?
C135 H13A 0.9800 . ?
C135 H13B 0.9800 . ?
C135 H13C 0.9800 . ?
C136 H13G 0.9800 . ?
C136 H13H 0.9800 . ?
C136 H13I 0.9800 . ?
C137 H13J 0.9800 . ?
C137 H13K 0.9800 . ?
C137 H13L 0.9800 . ?
C138 H13M 0.9800 . ?
C138 H13N 0.9800 . ?
C138 H13O 0.9800 . ?
C139 C143 1.35(2) . ?
C139 C140 1.446(15) . ?
C139 C144 1.630(19) . ?
C140 C141 1.384(19) . ?
C140 C145 1.523(16) . ?
C141 C142 1.397(15) . ?
C141 C146 1.52(2) . ?
C142 C143 1.394(15) . ?
C142 C147 1.528(15) . ?
C143 C148 1.52(3) . ?
C144 H14D 0.9800 . ?
C144 H14E 0.9800 . ?
C144 H14F 0.9800 . ?
C145 H14M 0.9800 . ?
C145 H14N 0.9800 . ?
C145 H14O 0.9800 . ?
C146 H14A 0.9800 . ?
C146 H14B 0.9800 . ?
C146 H14C 0.9800 . ?
C147 H14J 0.9800 . ?
C147 H14K 0.9800 . ?
C147 H14L 0.9800 . ?
C148 H14G 0.9800 . ?
C148 H14H 0.9800 . ?
C148 H14I 0.9800 . ?
C149 C150 1.430(17) . ?
C149 C153 1.475(17) . ?
C149 C154 1.493(16) . ?
C150 C151 1.356(15) . ?
C150 C155 1.600(19) . ?
C151 C152 1.408(15) . ?
C151 C156 1.594(18) . ?
C152 C153 1.400(14) . ?
C152 C157 1.473(15) . ?
C153 C158 1.484(17) . ?
C154 H15J 0.9800 . ?
C154 H15K 0.9800 . ?
C154 H15L 0.9800 . ?
C155 H15M 0.9800 . ?
C155 H15N 0.9800 . ?
C155 H15O 0.9800 . ?
C156 H15D 0.9800 . ?
C156 H15E 0.9800 . ?
C156 H15F 0.9800 . ?
C157 H15A 0.9800 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
C158 H15G 0.9800 . ?
C158 H15H 0.9800 . ?
C158 H15I 0.9800 . ?
C159 C164 1.41(2) . ?
C159 C163 1.43(3) . ?
C159 C160 1.55(2) . ?
C160 C161 1.370(16) . ?
C160 C165 1.56(3) . ?
C161 C162 1.440(13) . ?
C161 C166 1.483(18) . ?
C162 C163 1.390(19) . ?
C162 C167 1.491(19) . ?
C163 C168 1.62(3) . ?
C164 H16M 0.9800 . ?
C164 H16N 0.9800 . ?
C164 H16O 0.9800 . ?
C165 H16J 0.9800 . ?
C165 H16K 0.9800 . ?
C165 H16L 0.9800 . ?
C166 H16D 0.9800 . ?
C166 H16E 0.9800 . ?
C166 H16F 0.9800 . ?
C167 H16A 0.9800 . ?
C167 H16B 0.9800 . ?
C167 H16C 0.9800 . ?
C168 H16G 0.9800 . ?
C168 H16H 0.9800 . ?
C168 H16I 0.9800 . ?
C177 O41 1.57(2) . ?
