#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:01:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178969 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/98/4119838.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_4119838
loop_
_publ_author_name
'Sheng-Li Huang'
'Yue-Jian Lin'
'T. S. Andy Hor'
'Guo-Xin Jin'
_publ_contact_author
; 
Guo-Xin Jin
Advanced Materials Laboratory, Department of Chemistry, Fudan University, 
Shanghai 200433, P. R. China
;
_publ_contact_author_email       gxjin@fudan.edu.cn
_publ_section_title
;
 Cp*Rh-Based Heterometallic Metallarectangles: Size-Dependent Borromean
 Link Structures and Catalytic Acyl Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8125
_journal_page_last               8128
_journal_paper_doi               10.1021/ja402630g
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C94 H115.33 Cu2 F12 N12 O35.67 Rh4 S4'
_chemical_formula_weight         2878.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.190(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   37.549(2)
_cell_length_b                   30.069(2)
_cell_length_c                   37.472(2)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.27
_cell_measurement_theta_min      2.58
_cell_volume                     38593(4)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            89979
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        6.24
_exptl_absorpt_coefficient_mu    5.828
_exptl_absorpt_correction_T_max  0.7593
_exptl_absorpt_correction_T_min  0.3886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       prism
_exptl_crystal_F_000             17504
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details          ' '
_refine_diff_density_max         2.431
_refine_diff_density_min         -1.789
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2031
_refine_ls_number_reflns         30719
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1814P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2540
_refine_ls_wR_factor_ref         0.2919
_reflns_number_gt                17077
_reflns_number_total             30719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja402630g_si_001_3.cif
_cod_data_source_block           4
_cod_database_code               4119838
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.01245(3) 0.39331(4) 0.87059(3) 0.0943(4) Uani 1 1 d . . .
Rh2 Rh 0.05263(2) 0.13066(3) 1.07071(2) 0.0566(2) Uani 1 1 d . . .
Rh3 Rh 0.32593(3) 0.22490(3) 0.25134(3) 0.0750(3) Uani 1 1 d . . .
Rh4 Rh 0.31354(3) -0.06866(4) 0.08739(3) 0.0886(3) Uani 1 1 d . . .
Rh5 Rh 0.20551(2) 0.44579(3) 0.18063(2) 0.0652(2) Uani 1 1 d . . .
Rh6 Rh 0.47223(2) 0.41084(3) 0.14842(2) 0.0640(2) Uani 1 1 d . . .
Cu1 Cu 0.01514(5) 0.24949(6) 0.95514(4) 0.0674(4) Uani 1 1 d . . .
Cu2 Cu 0.34153(4) 0.08046(5) 0.17373(4) 0.0631(4) Uani 1 1 d . . .
Cu3 Cu 0.34456(4) 0.41569(5) 0.17817(4) 0.0605(4) Uani 1 1 d . . .
N1 N 0.0194(3) 0.3130(3) 0.9623(2) 0.066(2) Uani 1 1 d . . .
N2 N 0.0387(3) 0.2501(3) 1.0120(2) 0.057(2) Uani 1 1 d . . .
N3 N 0.1929(2) 0.3618(3) 0.9334(2) 0.059(2) Uani 1 1 d . A .
H3 H 0.2072 0.3703 0.9575 0.071 Uiso 1 1 calc R . .
N4 N 0.2737(2) 0.3463(3) 0.9082(2) 0.064(2) Uani 1 1 d . . .
H4 H 0.2598 0.3300 0.8877 0.077 Uiso 1 1 calc R . .
N5 N 0.0723(3) 0.3767(3) 0.8959(2) 0.069(2) Uani 1 1 d . A .
N6 N 0.3885(2) 0.3637(3) 0.9217(2) 0.062(2) Uani 1 1 d . . .
N7 N 0.3033(3) 0.1057(3) 0.1903(3) 0.063(2) Uani 1 1 d . . .
N8 N 0.2987(2) 0.0398(3) 0.1463(2) 0.059(2) Uani 1 1 d . . .
N9 N 0.2669(3) 0.3259(4) 0.0903(3) 0.080(3) Uani 1 1 d . . .
H9 H 0.2429 0.3199 0.0736 0.096 Uiso 1 1 calc R . .
N10 N 0.2733(3) 0.4239(4) 0.0408(3) 0.079(3) Uani 1 1 d . . .
H10 H 0.2985 0.4270 0.0550 0.095 Uiso 1 1 calc R . .
N11 N 0.3072(3) 0.2539(3) 0.1946(3) 0.073(3) Uani 1 1 d . . .
N12 N 0.2166(3) 0.5233(3) -0.0415(3) 0.075(3) Uani 1 1 d . . .
N13 N 0.3003(2) 0.4543(3) 0.1519(2) 0.0523(18) Uani 1 1 d . . .
N14 N 0.3667(2) 0.4490(3) 0.1480(2) 0.061(2) Uani 1 1 d . . .
N15 N 0.1383(3) 0.3233(3) 0.0326(2) 0.067(2) Uani 1 1 d . . .
H15 H 0.1219 0.3364 0.0111 0.080 Uiso 1 1 calc R . .
N16 N 0.1292(3) 0.2190(4) -0.0158(2) 0.079(3) Uani 1 1 d . . .
H16 H 0.1471 0.2060 0.0047 0.095 Uiso 1 1 calc R . .
N17 N 0.1843(3) 0.4035(3) 0.1314(2) 0.069(2) Uani 1 1 d . . .
N18 N 0.0668(2) 0.1322(3) -0.1062(2) 0.060(2) Uani 1 1 d . . .
O1 O 0.0150(2) 0.3770(3) 0.9270(2) 0.076(2) Uani 1 1 d . A .
O2 O 0.0016(2) 0.3234(3) 0.8638(2) 0.086(3) Uani 1 1 d . A .
O3 O 0.0034(2) 0.2635(3) 0.89947(19) 0.074(2) Uani 1 1 d . A .
O4 O 0.0512(2) 0.2014(2) 1.06284(17) 0.0590(16) Uani 1 1 d . . .
O5 O 0.0387(2) 0.1347(2) 1.00959(17) 0.0591(16) Uani 1 1 d . . .
O6 O 0.0250(2) 0.1839(2) 0.96200(18) 0.0664(18) Uani 1 1 d . . .
O7 O 0.1981(2) 0.3303(3) 0.8794(2) 0.081(2) Uani 1 1 d . . .
O8 O 0.2697(2) 0.3802(3) 0.9608(2) 0.088(3) Uani 1 1 d . . .
O9 O 0.2939(2) 0.1680(3) 0.2216(3) 0.087(2) Uani 1 1 d . . .
O10 O 0.3682(2) 0.1918(3) 0.2359(2) 0.074(2) Uani 1 1 d . . .
O11 O 0.3733(2) 0.1355(2) 0.19993(19) 0.0603(16) Uani 1 1 d . . .
O12 O 0.2882(2) -0.0286(3) 0.1172(2) 0.084(2) Uani 1 1 d . . .
O13 O 0.3555(2) -0.0164(3) 0.1098(2) 0.079(2) Uani 1 1 d . . .
O14 O 0.3663(2) 0.0474(3) 0.14193(19) 0.0654(18) Uani 1 1 d . . .
O15 O 0.3198(2) 0.3711(3) 0.0977(2) 0.085(2) Uani 1 1 d . . .
O16 O 0.2226(3) 0.3774(3) 0.0290(3) 0.088(3) Uani 1 1 d . . .
O17 O 0.2420(2) 0.4723(3) 0.1542(2) 0.0706(19) Uani 1 1 d . . .
O18 O 0.25323(19) 0.4014(2) 0.20247(18) 0.0604(17) Uani 1 1 d . . .
O19 O 0.3094(2) 0.3862(2) 0.19892(19) 0.0633(17) Uani 1 1 d . . .
O20 O 0.42301(19) 0.4516(2) 0.13692(18) 0.0600(16) Uani 1 1 d . . .
O21 O 0.4481(2) 0.3808(2) 0.18533(17) 0.0606(17) Uani 1 1 d . . .
O22 O 0.39210(19) 0.3787(2) 0.19218(19) 0.0592(16) Uani 1 1 d . . .
O23 O 0.1649(3) 0.2559(3) 0.0555(2) 0.093(3) Uani 1 1 d . . .
O24 O 0.1009(3) 0.2872(3) -0.0378(2) 0.078(2) Uani 1 1 d . . .
O25 O 0.3881(2) 0.0451(3) 0.2276(2) 0.074(2) Uani 1 1 d . . .
O26 O 0.3539(3) -0.0251(3) 0.2179(3) 0.096(3) Uani 1 1 d . . .
O27 O 0.3963(3) 0.0008(3) 0.2844(3) 0.095(3) Uani 1 1 d . . .
O28 O 0.3761(2) 0.4527(3) 0.2398(2) 0.089(3) Uani 1 1 d . . .
O29 O 0.3236(4) 0.4998(5) 0.2375(4) 0.150(5) Uani 1 1 d . . .
O30 O 0.3882(4) 0.5170(5) 0.2813(4) 0.153(5) Uani 1 1 d . . .
O31 O 0.1732(3) 0.2493(4) 0.1842(4) 0.172(7) Uani 1 1 d DU . .
O32 O 0.1027(4) 0.2352(4) 0.1560(4) 0.153(6) Uani 1 1 d D . .
O33 O 0.1201(5) 0.3085(4) 0.1696(4) 0.172(7) Uani 1 1 d D . .
O34 O 0.0853(3) 0.0200(4) 0.4536(3) 0.106(3) Uani 1 1 d . . .
O35 O 0.1338(3) -0.0357(3) 0.4883(3) 0.094(3) Uani 1 1 d . . .
O36 O 0.0800(3) -0.0221(4) 0.5060(4) 0.119(4) Uani 1 1 d . . .
O37 O 0.1170(4) 0.4726(4) -0.0053(3) 0.139(5) Uani 1 1 d D . .
O38 O 0.1178(6) 0.5523(5) 0.0009(7) 0.280(12) Uani 1 1 d DU . .
O39 O 0.1140(6) 0.5009(7) 0.0509(4) 0.268(8) Uiso 1 1 d DU . .
O40 O -0.0473(3) 0.2442(4) 0.9459(3) 0.118(4) Uani 1 1 d . . .
S1 S 0.38643(9) 0.00128(11) 0.24277(8) 0.0722(7) Uani 1 1 d . . .
S2 S 0.36168(11) 0.48348(15) 0.26066(11) 0.1031(12) Uani 1 1 d . . .
S3 S 0.1387(2) 0.2636(2) 0.17995(17) 0.150(2) Uani 1 1 d DU . .
S4 S 0.10587(10) -0.00487(12) 0.48895(10) 0.0815(8) Uani 1 1 d . . .
S5 S 0.11231(18) 0.51233(19) 0.01244(15) 0.140(2) Uani 1 1 d DU . .
F1 F 0.4621(2) -0.0083(3) 0.2641(2) 0.103(2) Uani 1 1 d . . .
F2 F 0.4301(3) -0.0691(3) 0.2531(3) 0.124(3) Uani 1 1 d . . .
F3 F 0.4274(3) -0.0282(3) 0.2054(3) 0.113(3) Uani 1 1 d . . .
F4 F 0.3914(3) 0.4332(4) 0.3215(3) 0.145(4) Uani 1 1 d . . .
F5 F 0.3457(3) 0.4751(5) 0.3217(3) 0.159(5) Uani 1 1 d . . .
F6 F 0.3306(3) 0.4184(4) 0.2839(3) 0.129(3) Uani 1 1 d . . .
F7 F 0.1757(4) 0.2849(5) 0.2486(5) 0.230(8) Uani 1 1 d D . .
F8 F 0.1133(5) 0.2713(7) 0.2308(6) 0.274(11) Uani 1 1 d D . .
F9 F 0.1549(5) 0.2189(5) 0.2415(6) 0.266(10) Uani 1 1 d D . .
F10 F 0.1561(3) 0.0211(4) 0.5578(3) 0.169(5) Uani 1 1 d . . .
F11 F 0.1574(3) 0.0575(3) 0.5097(4) 0.133(3) Uani 1 1 d . . .
F12 F 0.1109(3) 0.0685(4) 0.5276(3) 0.146(4) Uani 1 1 d . . .
F13 F 0.0500(5) 0.5418(6) 0.0172(5) 0.239(8) Uiso 1 1 d D . .
F14 F 0.0464(6) 0.5351(8) -0.0418(5) 0.370(12) Uiso 1 1 d DU . .
F15 F 0.0416(5) 0.4783(6) -0.0086(6) 0.292(11) Uiso 1 1 d D . .
C1 C 0.0049(3) 0.3042(5) 0.8952(3) 0.074(3) Uani 1 1 d . . .
C2 C 0.0144(3) 0.3354(4) 0.9311(3) 0.069(3) Uani 1 1 d . A .
C3 C 0.0339(3) 0.3278(4) 1.0021(3) 0.064(3) Uani 1 1 d . . .
C4 C 0.0388(4) 0.3709(4) 1.0148(4) 0.080(3) Uani 1 1 d . . .
H4A H 0.0324 0.3946 0.9964 0.096 Uiso 1 1 calc R . .
C5 C 0.0534(5) 0.3800(4) 1.0552(4) 0.095(4) Uani 1 1 d . . .
H5 H 0.0559 0.4099 1.0642 0.114 Uiso 1 1 calc R . .
C6 C 0.0639(4) 0.3456(4) 1.0809(4) 0.085(4) Uani 1 1 d . . .
H6 H 0.0747 0.3518 1.1082 0.102 Uiso 1 1 calc R . .
C7 C 0.0593(3) 0.3013(4) 1.0683(3) 0.069(3) Uani 1 1 d . . .
H7 H 0.0668 0.2777 1.0868 0.083 Uiso 1 1 calc R . .
C8 C 0.0435(3) 0.2922(4) 1.0284(3) 0.067(3) Uani 1 1 d . . .
C9 C 0.0420(3) 0.2109(3) 1.0278(2) 0.053(2) Uani 1 1 d . . .
C10 C 0.0343(3) 0.1735(4) 0.9977(2) 0.057(2) Uani 1 1 d . . .
C11 C 0.2124(3) 0.3483(4) 0.9119(3) 0.058(2) Uani 1 1 d . . .
C12 C 0.2546(3) 0.3608(4) 0.9300(3) 0.068(3) Uani 1 1 d . . .
C13 C 0.0975(3) 0.3961(4) 0.9280(3) 0.069(3) Uani 1 1 d . . .
H13 H 0.0879 0.4156 0.9420 0.083 Uiso 1 1 calc R A .
C14 C 0.1374(3) 0.3893(4) 0.9420(3) 0.064(3) Uani 1 1 d . A .
H14 H 0.1543 0.4022 0.9661 0.077 Uiso 1 1 calc R . .
C15 C 0.1524(3) 0.3638(4) 0.9212(3) 0.061(3) Uani 1 1 d . . .
C16 C 0.1265(3) 0.3419(4) 0.8879(3) 0.072(3) Uani 1 1 d . A .
H16A H 0.1357 0.3224 0.8735 0.086 Uiso 1 1 calc R . .
C17 C 0.0874(3) 0.3495(4) 0.8766(3) 0.074(3) Uani 1 1 d . . .
H17 H 0.0697 0.3348 0.8538 0.088 Uiso 1 1 calc R A .
C18 C 0.3652(3) 0.3342(4) 0.8963(3) 0.061(2) Uani 1 1 d . . .
H18 H 0.3753 0.3167 0.8814 0.073 Uiso 1 1 calc R . .
C19 C 0.3272(3) 0.3282(4) 0.8910(3) 0.064(3) Uani 1 1 d . . .
H19 H 0.3112 0.3074 0.8723 0.077 Uiso 1 1 calc R . .
C20 C 0.3119(3) 0.3535(4) 0.9138(3) 0.059(2) Uani 1 1 d . . .
C21 C 0.3371(3) 0.3838(4) 0.9390(3) 0.064(3) Uani 1 1 d . . .
H21 H 0.3287 0.4015 0.9551 0.077 Uiso 1 1 calc R . .
C22 C 0.3737(3) 0.3888(4) 0.9413(3) 0.060(2) Uani 1 1 d . . .
H22 H 0.3896 0.4115 0.9578 0.072 Uiso 1 1 calc R . .
C23 C -0.0220(2) 0.4481(3) 0.8536(3) 0.082(7) Uani 0.661(19) 1 d PG A 1
C24 C 0.0123(2) 0.4546(3) 0.8477(2) 0.079(7) Uani 0.661(19) 1 d PG A 1
C25 C 0.0116(2) 0.4250(3) 0.8185(2) 0.073(6) Uani 0.661(19) 1 d PG A 1
C26 C -0.0231(2) 0.4002(4) 0.8063(2) 0.086(7) Uani 0.661(19) 1 d PG A 1
C27 C -0.04386(19) 0.4145(4) 0.8280(3) 0.081(6) Uani 0.661(19) 1 d PG A 1
C28 C -0.0332(3) 0.4727(4) 0.8821(4) 0.108(8) Uani 0.661(19) 1 d PG A 1
H28A H -0.0105 0.4748 0.9073 0.161 Uiso 0.661(19) 1 calc PR A 1
H28B H -0.0543 0.4567 0.8856 0.161 Uiso 0.661(19) 1 calc PR A 1
H28C H -0.0421 0.5026 0.8721 0.161 Uiso 0.661(19) 1 calc PR A 1
C29 C 0.0439(3) 0.4872(4) 0.8689(3) 0.104(9) Uani 0.661(19) 1 d PG A 1
H29A H 0.0401 0.5141 0.8530 0.156 Uiso 0.661(19) 1 calc PR A 1
H29B H 0.0693 0.4740 0.8736 0.156 Uiso 0.661(19) 1 calc PR A 1
H29C H 0.0431 0.4949 0.8940 0.156 Uiso 0.661(19) 1 calc PR A 1
C30 C 0.0423(3) 0.4206(4) 0.8031(3) 0.091(6) Uani 0.661(19) 1 d PG A 1
H30A H 0.0452 0.3892 0.7976 0.136 Uiso 0.661(19) 1 calc PR A 1
H30B H 0.0672 0.4318 0.8226 0.136 Uiso 0.661(19) 1 calc PR A 1
H30C H 0.0347 0.4379 0.7789 0.136 Uiso 0.661(19) 1 calc PR A 1
C31 C -0.0357(3) 0.3649(5) 0.7756(3) 0.078(6) Uani 0.661(19) 1 d PG A 1
H31A H -0.0553 0.3771 0.7511 0.117 Uiso 0.661(19) 1 calc PR A 1
H31B H -0.0471 0.3400 0.7842 0.117 Uiso 0.661(19) 1 calc PR A 1
H31C H -0.0131 0.3544 0.7713 0.117 Uiso 0.661(19) 1 calc PR A 1
C32 C -0.0824(3) 0.3971(5) 0.8244(4) 0.107(8) Uani 0.661(19) 1 d PG A 1
H32A H -0.0867 0.4057 0.8476 0.160 Uiso 0.661(19) 1 calc PR A 1
H32B H -0.0826 0.3646 0.8224 0.160 Uiso 0.661(19) 1 calc PR A 1
H32C H -0.1032 0.4095 0.8010 0.160 Uiso 0.661(19) 1 calc PR A 1
C23' C -0.0108(3) 0.4653(3) 0.8736(3) 0.050(7) Uani 0.339(19) 1 d PGU A 2
C24' C 0.0190(3) 0.4686(3) 0.8602(3) 0.060(12) Uani 0.339(19) 1 d PG A 2
C25' C 0.00911(19) 0.4408(3) 0.8273(2) 0.056(9) Uani 0.339(19) 1 d PGU A 2
C26' C -0.02675(17) 0.4202(3) 0.8205(3) 0.067(11) Uani 0.339(19) 1 d PGU A 2
C27' C -0.0391(2) 0.4354(3) 0.8492(3) 0.035(7) Uani 0.339(19) 1 d PGU A 2
C28' C -0.0122(4) 0.4893(4) 0.9080(5) 0.089(13) Uani 0.339(19) 1 d PG A 2
H28D H 0.0136 0.4884 0.9298 0.134 Uiso 0.339(19) 1 calc PR A 2
H28E H -0.0313 0.4749 0.9159 0.134 Uiso 0.339(19) 1 calc PR A 2
H28F H -0.0199 0.5203 0.9008 0.134 Uiso 0.339(19) 1 calc PR A 2
C29' C 0.0548(4) 0.4968(4) 0.8777(3) 0.075(13) Uani 0.339(19) 1 d PG A 2
H29D H 0.0486 0.5273 0.8678 0.113 Uiso 0.339(19) 1 calc PR A 2
H29E H 0.0752 0.4847 0.8705 0.113 Uiso 0.339(19) 1 calc PR A 2
H29F H 0.0640 0.4969 0.9062 0.113 Uiso 0.339(19) 1 calc PR A 2
C30' C 0.0326(3) 0.4341(4) 0.8038(2) 0.091(6) Uani 0.339(19) 1 d PG A 2
H30D H 0.0201 0.4116 0.7837 0.136 Uiso 0.339(19) 1 calc PR A 2
H30E H 0.0590 0.4243 0.8210 0.136 Uiso 0.339(19) 1 calc PR A 2
H30F H 0.0342 0.4623 0.7913 0.136 Uiso 0.339(19) 1 calc PR A 2
C31' C -0.0480(2) 0.3879(4) 0.7885(3) 0.054(9) Uani 0.339(19) 1 d PG A 2
H31D H -0.0511 0.4006 0.7633 0.080 Uiso 0.339(19) 1 calc PR A 2
H31E H -0.0738 0.3818 0.7881 0.080 Uiso 0.339(19) 1 calc PR A 2
H31F H -0.0331 0.3602 0.7931 0.080 Uiso 0.339(19) 1 calc PR A 2
C32' C -0.0758(3) 0.4220(5) 0.8529(5) 0.084(11) Uani 0.339(19) 1 d PGU A 2
H32D H -0.0692 0.4074 0.8782 0.126 Uiso 0.339(19) 1 calc PR A 2
H32E H -0.0906 0.4014 0.8317 0.126 Uiso 0.339(19) 1 calc PR A 2
H32F H -0.0916 0.4485 0.8512 0.126 Uiso 0.339(19) 1 calc PR A 2
C33 C 0.0544(3) 0.0688(4) 1.0982(3) 0.064(3) Uani 1 1 d . . .
C34 C 0.0581(3) 0.1043(4) 1.1255(3) 0.067(3) Uani 1 1 d . . .
C35 C 0.0236(3) 0.1307(4) 1.1088(3) 0.063(3) Uani 1 1 d . . .
C36 C -0.0013(3) 0.1116(4) 1.0721(3) 0.070(3) Uani 1 1 d . . .
C37 C 0.0181(3) 0.0741(3) 1.0656(3) 0.062(3) Uani 1 1 d . . .
C38 C 0.0839(4) 0.0319(4) 1.1048(4) 0.090(4) Uani 1 1 d . . .
H38A H 0.0724 0.0034 1.1070 0.136 Uiso 1 1 calc R . .
H38B H 0.1071 0.0377 1.1289 0.136 Uiso 1 1 calc R . .
H38C H 0.0914 0.0307 1.0826 0.136 Uiso 1 1 calc R . .
C39 C 0.0930(4) 0.1104(5) 1.1643(3) 0.086(4) Uani 1 1 d . . .
H39A H 0.0923 0.0878 1.1829 0.129 Uiso 1 1 calc R . .
H39B H 0.0920 0.1401 1.1747 0.129 Uiso 1 1 calc R . .
H39C H 0.1171 0.1073 1.1603 0.129 Uiso 1 1 calc R . .
C40 C 0.0159(4) 0.1712(4) 1.1271(3) 0.080(3) Uani 1 1 d . . .
H40A H 0.0408 0.1839 1.1453 0.120 Uiso 1 1 calc R . .
H40B H -0.0001 0.1634 1.1413 0.120 Uiso 1 1 calc R . .
H40C H 0.0020 0.1931 1.1067 0.120 Uiso 1 1 calc R . .
C41 C -0.0417(3) 0.1271(4) 1.0454(4) 0.079(3) Uani 1 1 d . . .
H41A H -0.0456 0.1230 1.0181 0.119 Uiso 1 1 calc R . .
H41B H -0.0446 0.1586 1.0503 0.119 Uiso 1 1 calc R . .
H41C H -0.0611 0.1096 1.0505 0.119 Uiso 1 1 calc R . .
C42 C 0.0030(3) 0.0451(4) 1.0301(4) 0.080(3) Uani 1 1 d . . .
H42A H 0.0235 0.0241 1.0312 0.120 Uiso 1 1 calc R . .
H42B H -0.0045 0.0635 1.0066 0.120 Uiso 1 1 calc R . .
H42C H -0.0198 0.0285 1.0292 0.120 Uiso 1 1 calc R . .
C43 C 0.3554(3) 0.1568(3) 0.2150(3) 0.056(2) Uani 1 1 d . . .
C44 C 0.3144(3) 0.1429(4) 0.2090(3) 0.072(3) Uani 1 1 d . . .
C45 C 0.2672(3) 0.0844(4) 0.1769(3) 0.062(3) Uani 1 1 d . . .
C46 C 0.2346(3) 0.0966(4) 0.1845(3) 0.071(3) Uani 1 1 d . . .
H46 H 0.2358 0.1220 0.2001 0.085 Uiso 1 1 calc R . .
C47 C 0.2012(3) 0.0713(5) 0.1690(4) 0.085(4) Uani 1 1 d . . .
H47 H 0.1797 0.0784 0.1752 0.102 Uiso 1 1 calc R . .
C48 C 0.1986(3) 0.0358(4) 0.1446(3) 0.075(3) Uani 1 1 d . . .
H48 H 0.1748 0.0195 0.1334 0.090 Uiso 1 1 calc R . .
C49 C 0.2297(3) 0.0234(5) 0.1362(3) 0.076(3) Uani 1 1 d . . .
H49 H 0.2277 -0.0011 0.1194 0.091 Uiso 1 1 calc R . .
C50 C 0.2645(3) 0.0481(4) 0.1534(3) 0.063(3) Uani 1 1 d . . .
C51 C 0.3074(3) 0.0071(4) 0.1308(3) 0.070(3) Uani 1 1 d . . .
C52 C 0.3463(3) 0.0137(4) 0.1277(3) 0.068(3) Uani 1 1 d . . .
C53 C 0.2845(3) 0.3591(4) 0.0812(3) 0.078(4) Uani 1 1 d . . .
C54 C 0.2556(4) 0.3878(4) 0.0466(3) 0.077(3) Uani 1 1 d . . .
C55 C 0.3319(3) 0.2779(4) 0.1839(3) 0.071(3) Uani 1 1 d . . .
H55 H 0.3586 0.2794 0.2017 0.085 Uiso 1 1 calc R . .
C56 C 0.3210(3) 0.2997(4) 0.1496(3) 0.070(3) Uani 1 1 d . . .
H56 H 0.3397 0.3152 0.1434 0.084 Uiso 1 1 calc R . .
C57 C 0.2829(3) 0.2992(4) 0.1242(3) 0.071(3) Uani 1 1 d . . .
C58 C 0.2572(4) 0.2745(4) 0.1343(4) 0.083(4) Uani 1 1 d . . .
H58 H 0.2303 0.2727 0.1170 0.099 Uiso 1 1 calc R . .
C59 C 0.2705(3) 0.2531(4) 0.1690(4) 0.084(4) Uani 1 1 d . . .
H59 H 0.2524 0.2365 0.1753 0.101 Uiso 1 1 calc R . .
C60 C 0.1979(4) 0.5023(4) -0.0231(4) 0.082(4) Uani 1 1 d . . .
H60 H 0.1717 0.5101 -0.0287 0.099 Uiso 1 1 calc R . .
C61 C 0.2162(3) 0.4688(4) 0.0044(3) 0.072(3) Uani 1 1 d . . .
H61 H 0.2022 0.4538 0.0170 0.086 Uiso 1 1 calc R . .
C62 C 0.2539(3) 0.4578(4) 0.0130(3) 0.066(3) Uani 1 1 d . . .
C63 C 0.2734(4) 0.4810(5) -0.0049(4) 0.084(4) Uani 1 1 d . . .
H63 H 0.3001 0.4750 0.0013 0.101 Uiso 1 1 calc R . .
C64 C 0.2539(4) 0.5126(5) -0.0315(4) 0.082(3) Uani 1 1 d . . .
H64 H 0.2678 0.5282 -0.0438 0.098 Uiso 1 1 calc R . .
C65 C 0.3636(4) 0.2405(5) 0.3114(4) 0.089(4) Uani 1 1 d . . .
C66 C 0.3477(4) 0.2803(5) 0.2896(4) 0.084(4) Uani 1 1 d . . .
C67 C 0.3046(4) 0.2767(5) 0.2764(4) 0.086(4) Uani 1 1 d . . .
C68 C 0.2968(4) 0.2333(5) 0.2887(4) 0.089(4) Uani 1 1 d . . .
C69 C 0.3332(5) 0.2110(5) 0.3104(5) 0.099(4) Uani 1 1 d . . .
C70 C 0.4060(4) 0.2295(5) 0.3297(5) 0.105(5) Uani 1 1 d . . .
H70A H 0.4128 0.2178 0.3562 0.157 Uiso 1 1 calc R . .
H70B H 0.4213 0.2564 0.3312 0.157 Uiso 1 1 calc R . .
H70C H 0.4117 0.2070 0.3139 0.157 Uiso 1 1 calc R . .
C71 C 0.3673(5) 0.3187(5) 0.2835(4) 0.097(4) Uani 1 1 d . . .
H71A H 0.3711 0.3405 0.3041 0.146 Uiso 1 1 calc R . .
H71B H 0.3514 0.3318 0.2580 0.146 Uiso 1 1 calc R . .
H71C H 0.3927 0.3098 0.2843 0.146 Uiso 1 1 calc R . .
C72 C 0.2740(4) 0.3106(5) 0.2548(4) 0.098(4) Uani 1 1 d . . .
H72A H 0.2495 0.2955 0.2389 0.147 Uiso 1 1 calc R . .
H72B H 0.2826 0.3282 0.2378 0.147 Uiso 1 1 calc R . .
H72C H 0.2699 0.3303 0.2737 0.147 Uiso 1 1 calc R . .
C73 C 0.2573(5) 0.2156(6) 0.2796(5) 0.114(5) Uani 1 1 d . . .
H73A H 0.2540 0.1873 0.2657 0.170 Uiso 1 1 calc R . .
H73B H 0.2377 0.2369 0.2631 0.170 Uiso 1 1 calc R . .
H73C H 0.2541 0.2110 0.3040 0.170 Uiso 1 1 calc R . .
C74 C 0.3362(7) 0.1649(6) 0.3294(7) 0.152(9) Uani 1 1 d . . .
H74A H 0.3576 0.1480 0.3273 0.228 Uiso 1 1 calc R . .
H74B H 0.3116 0.1487 0.3160 0.228 Uiso 1 1 calc R . .
H74C H 0.3412 0.1686 0.3571 0.228 Uiso 1 1 calc R . .
C75 C 0.3514(3) -0.1211(3) 0.0886(3) 0.137(6) Uani 1 1 d GU . .
C76 C 0.3442(3) -0.1253(3) 0.1223(3) 0.142(6) Uani 1 1 d GU . .
C77 C 0.3040(4) -0.1312(3) 0.1106(4) 0.162(9) Uani 1 1 d G . .
C78 C 0.2863(3) -0.1306(3) 0.0696(4) 0.155(7) Uani 1 1 d GU . .
C79 C 0.3155(3) -0.1244(3) 0.0560(3) 0.146(6) Uani 1 1 d GU . .
C80 C 0.3902(4) -0.1143(5) 0.0875(5) 0.213(10) Uani 1 1 d GU . .
H80A H 0.4045 -0.1425 0.0931 0.319 Uiso 1 1 calc R . .
H80B H 0.4050 -0.0921 0.1072 0.319 Uiso 1 1 calc R . .
H80C H 0.3866 -0.1037 0.0615 0.319 Uiso 1 1 calc R . .
C81 C 0.3741(5) -0.1237(5) 0.1634(5) 0.242(12) Uani 1 1 d GU . .
H81A H 0.3613 -0.1182 0.1811 0.363 Uiso 1 1 calc R . .
H81B H 0.3927 -0.0997 0.1661 0.363 Uiso 1 1 calc R . .
H81C H 0.3881 -0.1521 0.1701 0.363 Uiso 1 1 calc R . .
C82 C 0.2836(5) -0.1370(6) 0.1370(5) 0.28(2) Uani 1 1 d GU . .
H82A H 0.2833 -0.1686 0.1433 0.426 Uiso 1 1 calc R . .
H82B H 0.2568 -0.1260 0.1241 0.426 Uiso 1 1 calc R . .
H82C H 0.2975 -0.1202 0.1612 0.426 Uiso 1 1 calc R . .
C83 C 0.2438(4) -0.1358(5) 0.0449(5) 0.215(11) Uani 1 1 d GU . .
H83A H 0.2294 -0.1116 0.0505 0.322 Uiso 1 1 calc R . .
H83B H 0.2347 -0.1644 0.0506 0.322 Uiso 1 1 calc R . .
H83C H 0.2392 -0.1348 0.0172 0.322 Uiso 1 1 calc R . .
C84 C 0.3096(5) -0.1218(5) 0.0143(4) 0.210(10) Uani 1 1 d GU . .
H84A H 0.3322 -0.1071 0.0125 0.315 Uiso 1 1 calc R . .
H84B H 0.2859 -0.1046 -0.0005 0.315 Uiso 1 1 calc R . .
H84C H 0.3069 -0.1518 0.0034 0.315 Uiso 1 1 calc R . .
C85 C 0.2798(3) 0.4091(3) 0.1903(3) 0.060(2) Uani 1 1 d . . .
C86 C 0.2733(3) 0.4503(4) 0.1628(3) 0.064(3) Uani 1 1 d . . .
C87 C 0.3059(3) 0.4868(4) 0.1280(3) 0.065(3) Uani 1 1 d . . .
C88 C 0.2796(4) 0.5181(4) 0.1055(3) 0.076(3) Uani 1 1 d . . .
H88 H 0.2548 0.5203 0.1066 0.091 Uiso 1 1 calc R . .
C89 C 0.2887(4) 0.5465(5) 0.0815(4) 0.088(4) Uani 1 1 d . . .
H89 H 0.2709 0.5692 0.0674 0.106 Uiso 1 1 calc R . .
C90 C 0.3239(4) 0.5414(5) 0.0782(4) 0.085(4) Uani 1 1 d . . .
H90 H 0.3294 0.5597 0.0603 0.102 Uiso 1 1 calc R . .
C91 C 0.3505(4) 0.5115(4) 0.0996(3) 0.083(4) Uani 1 1 d . . .
H91 H 0.3749 0.5097 0.0978 0.100 Uiso 1 1 calc R . .
C92 C 0.3420(3) 0.4829(3) 0.1247(3) 0.059(2) Uani 1 1 d . . .
C93 C 0.4004(3) 0.4361(3) 0.1522(3) 0.059(2) Uani 1 1 d . . .
C94 C 0.4145(3) 0.3947(3) 0.1792(2) 0.056(2) Uani 1 1 d . . .
C95 C 0.1453(3) 0.2808(4) 0.0294(3) 0.069(3) Uani 1 1 d . . .
C96 C 0.1233(3) 0.2627(4) -0.0124(3) 0.072(3) Uani 1 1 d . . .
C97 C 0.1705(3) 0.4210(4) 0.0954(3) 0.065(3) Uani 1 1 d . . .
H97 H 0.1717 0.4524 0.0927 0.078 Uiso 1 1 calc R . .
C98 C 0.1549(3) 0.3956(4) 0.0625(3) 0.065(3) Uani 1 1 d . . .
H98 H 0.1450 0.4091 0.0373 0.078 Uiso 1 1 calc R . .
C99 C 0.1538(3) 0.3503(4) 0.0663(3) 0.063(3) Uani 1 1 d . . .
C100 C 0.1662(3) 0.3318(4) 0.1034(3) 0.060(2) Uani 1 1 d . . .
H100 H 0.1639 0.3007 0.1066 0.072 Uiso 1 1 calc R . .
C101 C 0.1816(3) 0.3591(4) 0.1351(3) 0.065(3) Uani 1 1 d . . .
H101 H 0.1908 0.3465 0.1606 0.078 Uiso 1 1 calc R . .
C102 C 0.0933(3) 0.1185(4) -0.0726(3) 0.066(3) Uani 1 1 d . . .
H102 H 0.0977 0.0874 -0.0689 0.079 Uiso 1 1 calc R . .
C103 C 0.1154(4) 0.1466(4) -0.0422(3) 0.072(3) Uani 1 1 d . . .
H103 H 0.1335 0.1350 -0.0180 0.086 Uiso 1 1 calc R . .
C104 C 0.1102(3) 0.1926(4) -0.0479(3) 0.063(3) Uani 1 1 d . . .
C105 C 0.0839(3) 0.2080(4) -0.0838(3) 0.066(3) Uani 1 1 d . . .
H105 H 0.0798 0.2388 -0.0895 0.079 Uiso 1 1 calc R . .
C106 C 0.0636(3) 0.1750(5) -0.1111(3) 0.072(3) Uani 1 1 d . . .
H106 H 0.0456 0.1852 -0.1359 0.087 Uiso 1 1 calc R . .
C107 C 0.1491(3) 0.4600(5) 0.1802(3) 0.081(4) Uani 1 1 d . . .
C108 C 0.1741(4) 0.4391(5) 0.2154(3) 0.079(3) Uani 1 1 d . . .
C109 C 0.2061(3) 0.4671(5) 0.2360(3) 0.079(4) Uani 1 1 d . . .
C110 C 0.2029(4) 0.5033(5) 0.2130(4) 0.086(4) Uani 1 1 d . . .
C111 C 0.1690(3) 0.4999(4) 0.1769(4) 0.077(4) Uani 1 1 d . . .
C112 C 0.1123(4) 0.4441(6) 0.1493(4) 0.118(6) Uani 1 1 d . . .
H11A H 0.0902 0.4565 0.1536 0.177 Uiso 1 1 calc R . .
H11B H 0.1114 0.4116 0.1501 0.177 Uiso 1 1 calc R . .
H11C H 0.1108 0.4537 0.1238 0.177 Uiso 1 1 calc R . .
C113 C 0.1666(6) 0.3956(6) 0.2308(5) 0.123(6) Uani 1 1 d . . .
H11D H 0.1423 0.3825 0.2117 0.185 Uiso 1 1 calc R . .
H11E H 0.1643 0.4006 0.2556 0.185 Uiso 1 1 calc R . .
H11F H 0.1883 0.3752 0.2351 0.185 Uiso 1 1 calc R . .
C114 C 0.2375(5) 0.4587(6) 0.2749(4) 0.124(6) Uani 1 1 d . . .
H11G H 0.2609 0.4753 0.2775 0.185 Uiso 1 1 calc R . .
H11H H 0.2435 0.4268 0.2778 0.185 Uiso 1 1 calc R . .
H11I H 0.2290 0.4683 0.2952 0.185 Uiso 1 1 calc R . .
C115 C 0.2301(5) 0.5422(6) 0.2206(5) 0.127(6) Uani 1 1 d . . .
H11J H 0.2539 0.5365 0.2441 0.190 Uiso 1 1 calc R . .
H11K H 0.2173 0.5690 0.2244 0.190 Uiso 1 1 calc R . .
H11L H 0.2369 0.5464 0.1982 0.190 Uiso 1 1 calc R . .
C116 C 0.1530(6) 0.5332(6) 0.1436(5) 0.134(7) Uani 1 1 d . . .
H11M H 0.1338 0.5185 0.1203 0.200 Uiso 1 1 calc R . .
H11N H 0.1745 0.5447 0.1377 0.200 Uiso 1 1 calc R . .
H11O H 0.1405 0.5578 0.1512 0.200 Uiso 1 1 calc R . .
C117 C 0.5258(3) 0.3902(5) 0.1449(3) 0.073(3) Uani 1 1 d . . .
C118 C 0.5114(4) 0.4282(5) 0.1217(3) 0.076(3) Uani 1 1 d . . .
C119 C 0.5099(3) 0.4637(5) 0.1480(4) 0.075(3) Uani 1 1 d . . .
C120 C 0.5220(3) 0.4474(5) 0.1858(4) 0.087(4) Uani 1 1 d . . .
C121 C 0.5319(3) 0.4010(6) 0.1852(3) 0.089(4) Uani 1 1 d . . .
C122 C 0.5333(4) 0.3456(5) 0.1309(3) 0.084(4) Uani 1 1 d . . .
H12A H 0.5118 0.3383 0.1059 0.126 Uiso 1 1 calc R . .
H12B H 0.5351 0.3227 0.1503 0.126 Uiso 1 1 calc R . .
H12C H 0.5578 0.3467 0.1276 0.126 Uiso 1 1 calc R . .
C123 C 0.5000(4) 0.4320(5) 0.0785(3) 0.087(4) Uani 1 1 d . . .
H12D H 0.5231 0.4395 0.0737 0.131 Uiso 1 1 calc R . .
H12E H 0.4803 0.4554 0.0677 0.131 Uiso 1 1 calc R . .
H12F H 0.4892 0.4036 0.0658 0.131 Uiso 1 1 calc R . .
C124 C 0.4972(5) 0.5082(5) 0.1366(5) 0.105(5) Uani 1 1 d . . .
H12G H 0.4817 0.5184 0.1506 0.158 Uiso 1 1 calc R . .
H12H H 0.4812 0.5091 0.1083 0.158 Uiso 1 1 calc R . .
H12I H 0.5200 0.5275 0.1429 0.158 Uiso 1 1 calc R . .
C125 C 0.5276(4) 0.4725(7) 0.2226(4) 0.126(7) Uani 1 1 d . . .
H12J H 0.5537 0.4858 0.2336 0.189 Uiso 1 1 calc R . .
H12K H 0.5249 0.4520 0.2416 0.189 Uiso 1 1 calc R . .
H12L H 0.5079 0.4960 0.2164 0.189 Uiso 1 1 calc R . .
C126 C 0.5453(4) 0.3685(6) 0.2194(3) 0.100(5) Uani 1 1 d . . .
H12M H 0.5738 0.3700 0.2335 0.150 Uiso 1 1 calc R . .
H12N H 0.5377 0.3382 0.2095 0.150 Uiso 1 1 calc R . .
H12O H 0.5331 0.3763 0.2372 0.150 Uiso 1 1 calc R . .
C127 C 0.4286(4) -0.0271(5) 0.2407(4) 0.085(4) Uani 1 1 d . . .
C128 C 0.3568(5) 0.4492(6) 0.2984(4) 0.107(5) Uani 1 1 d . . .
C129 C 0.1454(6) 0.2597(7) 0.2289(5) 0.178(10) Uiso 1 1 d D . .
C130 C 0.1323(5) 0.0362(6) 0.5225(4) 0.109(5) Uani 1 1 d . . .
C131 C 0.0576(4) 0.5150(6) -0.0068(5) 0.169(5) Uiso 1 1 d DU . .
C132 C 0.0473(8) 0.7369(10) -0.0439(8) 0.201(14) Uani 1 1 d . . .
H13A H 0.0206 0.7449 -0.0480 0.302 Uiso 1 1 calc R . .
H13B H 0.0502 0.7396 -0.0686 0.302 Uiso 1 1 calc R . .
H13C H 0.0658 0.7569 -0.0245 0.302 Uiso 1 1 calc R . .
C133 C 0.0546(9) 0.6951(9) -0.0311(7) 0.180(12) Uani 1 1 d . . .
H13D H 0.0744 0.6821 -0.0391 0.216 Uiso 1 1 calc R . .
H13E H 0.0304 0.6773 -0.0433 0.216 Uiso 1 1 calc R . .
C134 C 0.0768(8) 0.6493(7) 0.0295(8) 0.182(11) Uani 1 1 d . . .
H13F H 0.0540 0.6299 0.0157 0.218 Uiso 1 1 calc R . .
H13G H 0.0991 0.6365 0.0254 0.218 Uiso 1 1 calc R . .
C135 C 0.0856(7) 0.6469(10) 0.0693(6) 0.174(11) Uani 1 1 d . . .
H13H H 0.0949 0.6760 0.0814 0.260 Uiso 1 1 calc R . .
H13I H 0.1059 0.6245 0.0815 0.260 Uiso 1 1 calc R . .
H13J H 0.0620 0.6386 0.0730 0.260 Uiso 1 1 calc R . .
O41 O 0.0684(4) 0.6926(4) 0.0108(3) 0.129(4) Uani 1 1 d . . .
O42 O 0.0142(9) 0.7602(8) 0.1886(6) 0.274(13) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C26' Rh1 C23 41.84(15) . .
C26' Rh1 C24 50.93(18) . .
C23 Rh1 C24 40.47(16) . .
C26' Rh1 N5 138.5(3) . .
C23 Rh1 N5 139.2(4) . .
C24 Rh1 N5 102.8(3) . .
C26' Rh1 C25' 39.60(14) . .
C23 Rh1 C25' 51.99(18) . .
C24 Rh1 C25' 23.04(8) . .
N5 Rh1 C25' 102.7(3) . .
C26' Rh1 O1 137.0(3) . .
C23 Rh1 O1 105.1(4) . .
C24 Rh1 O1 128.1(4) . .
N5 Rh1 O1 83.9(3) . .
C25' Rh1 O1 151.0(4) . .
C26' Rh1 O2 104.7(4) . .
C23 Rh1 O2 134.1(4) . .
C24 Rh1 O2 151.1(3) . .
N5 Rh1 O2 86.4(4) . .
C25' Rh1 O2 128.4(3) . .
O1 Rh1 O2 79.7(3) . .
C26' Rh1 C27 22.21(9) . .
C23 Rh1 C27 39.02(14) . .
C24 Rh1 C27 65.6(2) . .
N5 Rh1 C27 160.4(3) . .
C25' Rh1 C27 60.2(2) . .
O1 Rh1 C27 115.7(3) . .
O2 Rh1 C27 97.0(4) . .
C26' Rh1 C25 41.28(15) . .
C23 Rh1 C25 65.6(2) . .
C24 Rh1 C25 39.00(13) . .
N5 Rh1 C25 97.4(3) . .
C25' Rh1 C25 16.29(6) . .
O1 Rh1 C25 167.1(4) . .
O2 Rh1 C25 113.2(3) . .
C27 Rh1 C25 63.5(2) . .
C26' Rh1 C27' 39.01(14) . .
C23 Rh1 C27' 18.99(7) . .
C24 Rh1 C27' 57.8(2) . .
N5 Rh1 C27' 158.0(4) . .
C25' Rh1 C27' 64.0(2) . .
O1 Rh1 C27' 99.9(3) . .
O2 Rh1 C27' 115.6(4) . .
C27 Rh1 C27' 25.85(9) . .
C25 Rh1 C27' 74.2(2) . .
C26' Rh1 C26 22.37(10) . .
C23 Rh1 C26 64.2(2) . .
C24 Rh1 C26 64.2(2) . .
N5 Rh1 C26 124.2(3) . .
C25' Rh1 C26 44.98(16) . .
O1 Rh1 C26 148.6(3) . .
O2 Rh1 C26 87.9(3) . .
C27 Rh1 C26 37.23(14) . .
C25 Rh1 C26 37.20(14) . .
C27' Rh1 C26 59.9(2) . .
C26' Rh1 C24' 62.7(2) . .
C23 Rh1 C24' 41.79(17) . .
C24 Rh1 C24' 13.82(7) . .
N5 Rh1 C24' 98.0(4) . .
C25' Rh1 C24' 36.48(13) . .
O1 Rh1 C24' 115.1(3) . .
O2 Rh1 C24' 164.9(3) . .
C27 Rh1 C24' 74.1(2) . .
C25 Rh1 C24' 51.94(17) . .
C27' Rh1 C24' 60.7(2) . .
C26 Rh1 C24' 77.7(2) . .
C37 Rh2 C33 39.3(4) . .
C37 Rh2 N6 130.4(4) . 7_557
C33 Rh2 N6 100.5(4) . 7_557
C37 Rh2 C35 66.0(4) . .
C33 Rh2 C35 66.1(4) . .
N6 Rh2 C35 134.9(4) 7_557 .
C37 Rh2 C36 39.2(4) . .
C33 Rh2 C36 65.9(4) . .
N6 Rh2 C36 166.2(4) 7_557 .
C35 Rh2 C36 39.3(4) . .
C37 Rh2 C34 66.4(4) . .
C33 Rh2 C34 39.9(4) . .
N6 Rh2 C34 102.6(4) 7_557 .
C35 Rh2 C34 39.1(4) . .
C36 Rh2 C34 65.9(4) . .
C37 Rh2 O5 94.4(4) . .
C33 Rh2 O5 121.2(4) . .
N6 Rh2 O5 85.6(3) 7_557 .
C35 Rh2 O5 139.0(3) . .
C36 Rh2 O5 102.9(4) . .
C34 Rh2 O5 160.0(4) . .
C37 Rh2 O4 144.2(4) . .
C33 Rh2 O4 159.0(3) . .
N6 Rh2 O4 84.5(3) 7_557 .
C35 Rh2 O4 95.9(4) . .
C36 Rh2 O4 107.5(4) . .
C34 Rh2 O4 119.2(4) . .
O5 Rh2 O4 79.3(2) . .
C68 Rh3 O9 96.2(5) . .
C68 Rh3 C66 67.8(6) . .
O9 Rh3 C66 163.9(5) . .
C68 Rh3 N11 124.2(5) . .
O9 Rh3 N11 85.5(4) . .
C66 Rh3 N11 103.3(4) . .
C68 Rh3 C67 40.0(5) . .
O9 Rh3 C67 125.7(5) . .
C66 Rh3 C67 40.8(5) . .
N11 Rh3 C67 96.4(5) . .
C68 Rh3 O10 151.1(5) . .
O9 Rh3 O10 78.9(3) . .
C66 Rh3 O10 114.9(4) . .
N11 Rh3 O10 84.1(4) . .
C67 Rh3 O10 155.3(5) . .
C68 Rh3 C69 39.4(5) . .
O9 Rh3 C69 100.8(5) . .
C66 Rh3 C69 67.0(6) . .
N11 Rh3 C69 162.5(5) . .
C67 Rh3 C69 66.6(6) . .
O10 Rh3 C69 113.0(5) . .
C68 Rh3 C65 65.3(5) . .
O9 Rh3 C65 135.1(5) . .
C66 Rh3 C65 39.0(5) . .
N11 Rh3 C65 139.1(5) . .
C67 Rh3 C65 65.6(5) . .
O10 Rh3 C65 98.1(4) . .
C69 Rh3 C65 38.8(6) . .
C79 Rh4 C78 39.3(2) . .
C79 Rh4 C75 39.2(2) . .
C78 Rh4 C75 65.2(3) . .
C79 Rh4 O12 153.0(4) . .
C78 Rh4 O12 114.0(4) . .
C75 Rh4 O12 149.2(4) . .
C79 Rh4 N12 101.1(4) . 7
C78 Rh4 N12 106.5(4) . 7
C75 Rh4 N12 128.9(4) . 7
O12 Rh4 N12 81.7(4) . 7
C79 Rh4 O13 128.8(4) . .
C78 Rh4 O13 164.2(4) . .
C75 Rh4 O13 99.2(4) . .
O12 Rh4 O13 78.1(3) . .
N12 Rh4 O13 84.7(4) 7 .
C79 Rh4 C77 64.8(3) . .
C78 Rh4 C77 38.35(19) . .
C75 Rh4 C77 64.1(3) . .
O12 Rh4 C77 95.6(4) . .
N12 Rh4 C77 139.8(4) 7 .
O13 Rh4 C77 134.3(4) . .
C79 Rh4 C76 64.7(3) . .
C78 Rh4 C76 64.1(3) . .
C75 Rh4 C76 38.21(19) . .
O12 Rh4 C76 111.8(4) . .
N12 Rh4 C76 165.6(4) 7 .
O13 Rh4 C76 102.5(4) . .
C77 Rh4 C76 37.74(19) . .
C111 Rh5 C108 66.2(6) . .
C111 Rh5 N17 114.0(4) . .
C108 Rh5 N17 112.2(5) . .
C111 Rh5 O18 160.9(4) . .
C108 Rh5 O18 107.6(4) . .
N17 Rh5 O18 85.1(3) . .
C111 Rh5 C110 39.6(5) . .
C108 Rh5 C110 63.8(6) . .
N17 Rh5 C110 153.5(5) . .
O18 Rh5 C110 121.4(4) . .
C111 Rh5 O17 101.9(5) . .
C108 Rh5 O17 162.1(4) . .
N17 Rh5 O17 84.5(3) . .
O18 Rh5 O17 79.2(3) . .
C110 Rh5 O17 98.4(5) . .
C111 Rh5 C107 39.7(5) . .
C108 Rh5 C107 38.8(5) . .
N17 Rh5 C107 95.5(4) . .
O18 Rh5 C107 143.4(5) . .
C110 Rh5 C107 64.6(5) . .
O17 Rh5 C107 137.3(5) . .
C111 Rh5 C109 65.4(5) . .
C108 Rh5 C109 38.7(5) . .
N17 Rh5 C109 150.3(5) . .
O18 Rh5 C109 98.2(4) . .
C110 Rh5 C109 37.0(5) . .
O17 Rh5 C109 125.1(4) . .
C107 Rh5 C109 64.6(4) . .
N18 Rh6 O20 85.5(3) 7 .
N18 Rh6 C121 129.0(5) 7 .
O20 Rh6 C121 145.1(5) . .
N18 Rh6 C120 165.3(4) 7 .
O20 Rh6 C120 107.1(5) . .
C121 Rh6 C120 39.9(6) . .
N18 Rh6 C119 135.5(4) 7 .
O20 Rh6 C119 95.4(4) . .
C121 Rh6 C119 65.2(6) . .
C120 Rh6 C119 38.0(5) . .
N18 Rh6 O21 83.0(3) 7 .
O20 Rh6 O21 79.0(3) . .
C121 Rh6 O21 97.9(4) . .
C120 Rh6 O21 106.5(4) . .
C119 Rh6 O21 141.0(4) . .
N18 Rh6 C118 101.4(4) 7 .
O20 Rh6 C118 118.2(4) . .
C121 Rh6 C118 66.0(5) . .
C120 Rh6 C118 66.2(5) . .
C119 Rh6 C118 40.1(5) . .
O21 Rh6 C118 162.4(4) . .
N18 Rh6 C117 99.0(4) 7 .
O20 Rh6 C117 156.1(4) . .
C121 Rh6 C117 40.1(4) . .
C120 Rh6 C117 66.4(5) . .
C119 Rh6 C117 64.9(5) . .
O21 Rh6 C117 124.8(4) . .
C118 Rh6 C117 37.9(5) . .
N1 Cu1 N2 82.2(3) . .
N1 Cu1 O3 84.6(3) . .
N2 Cu1 O3 162.1(4) . .
N1 Cu1 O6 163.3(3) . .
N2 Cu1 O6 83.7(3) . .
O3 Cu1 O6 107.0(3) . .
N1 Cu1 O40 96.6(4) . .
N2 Cu1 O40 98.6(4) . .
O3 Cu1 O40 94.9(4) . .
O6 Cu1 O40 94.3(4) . .
N7 Cu2 N8 81.6(4) . .
N7 Cu2 O11 83.8(3) . .
N8 Cu2 O11 163.3(3) . .
N7 Cu2 O14 161.9(3) . .
N8 Cu2 O14 82.0(3) . .
O11 Cu2 O14 111.0(3) . .
N7 Cu2 O25 107.2(3) . .
N8 Cu2 O25 109.7(3) . .
O11 Cu2 O25 82.5(3) . .
O14 Cu2 O25 85.6(3) . .
N14 Cu3 N13 82.9(3) . .
N14 Cu3 O22 83.7(3) . .
N13 Cu3 O22 164.7(3) . .
N14 Cu3 O19 165.9(3) . .
N13 Cu3 O19 84.1(3) . .
O22 Cu3 O19 108.4(3) . .
N14 Cu3 O28 99.3(4) . .
N13 Cu3 O28 101.1(3) . .
O22 Cu3 O28 88.3(3) . .
O19 Cu3 O28 88.5(3) . .
C2 N1 C3 129.0(11) . .
C2 N1 Cu1 114.7(8) . .
C3 N1 Cu1 115.3(7) . .
C9 N2 C8 130.8(8) . .
C9 N2 Cu1 114.0(6) . .
C8 N2 Cu1 114.3(6) . .
C11 N3 C15 126.9(8) . .
C12 N4 C20 128.9(9) . .
C13 N5 C17 116.6(9) . .
C13 N5 Rh1 122.6(8) . .
C17 N5 Rh1 120.3(7) . .
C22 N6 C18 118.1(9) . .
C22 N6 Rh2 122.3(7) . 7_557
C18 N6 Rh2 119.6(7) . 7_557
C44 N7 C45 130.0(10) . .
C44 N7 Cu2 113.2(8) . .
C45 N7 Cu2 116.4(7) . .
C51 N8 C50 130.4(9) . .
C51 N8 Cu2 115.0(7) . .
C50 N8 Cu2 113.6(7) . .
C53 N9 C57 126.1(10) . .
C54 N10 C62 124.1(10) . .
C59 N11 C55 115.5(11) . .
C59 N11 Rh3 122.5(10) . .
C55 N11 Rh3 121.7(7) . .
C60 N12 C64 117.2(11) . .
C60 N12 Rh4 120.4(9) . 7
C64 N12 Rh4 122.3(10) . 7
C86 N13 C87 129.4(9) . .
C86 N13 Cu3 114.9(7) . .
C87 N13 Cu3 114.9(6) . .
C93 N14 C92 131.5(10) . .
C93 N14 Cu3 114.5(7) . .
C92 N14 Cu3 114.0(7) . .
C95 N15 C99 127.8(9) . .
C96 N16 C104 127.1(9) . .
C97 N17 C101 118.6(9) . .
C97 N17 Rh5 119.7(8) . .
C101 N17 Rh5 121.5(7) . .
C106 N18 C102 115.9(9) . .
C106 N18 Rh6 120.6(7) . 7
C102 N18 Rh6 123.3(8) . 7
C2 O1 Rh1 110.7(7) . .
C1 O2 Rh1 113.4(9) . .
C1 O3 Cu1 110.1(7) . .
C9 O4 Rh2 110.7(6) . .
C10 O5 Rh2 112.2(6) . .
C10 O6 Cu1 109.5(6) . .
C44 O9 Rh3 111.5(8) . .
C43 O10 Rh3 114.2(6) . .
C43 O11 Cu2 109.0(7) . .
C51 O12 Rh4 112.9(8) . .
C52 O13 Rh4 114.8(8) . .
C52 O14 Cu2 107.9(7) . .
C86 O17 Rh5 113.0(7) . .
C85 O18 Rh5 114.2(6) . .
C85 O19 Cu3 108.7(7) . .
C93 O20 Rh6 112.4(6) . .
C94 O21 Rh6 113.7(6) . .
C94 O22 Cu3 111.3(7) . .
S1 O25 Cu2 128.4(5) . .
S2 O28 Cu3 132.1(5) . .
O26 S1 O25 114.3(5) . .
O26 S1 O27 117.9(6) . .
O25 S1 O27 113.6(6) . .
O26 S1 C127 103.6(7) . .
O25 S1 C127 103.4(6) . .
O27 S1 C127 101.3(6) . .
O30 S2 O29 113.3(9) . .
O30 S2 O28 114.7(7) . .
O29 S2 O28 113.3(6) . .
O30 S2 C128 104.7(9) . .
O29 S2 C128 105.9(9) . .
O28 S2 C128 103.7(7) . .
O31 S3 O33 131.5(12) . .
O31 S3 O32 118.4(9) . .
O33 S3 O32 98.3(10) . .
O31 S3 C129 98.0(11) . .
O33 S3 C129 100.6(9) . .
O32 S3 C129 106.6(9) . .
O35 S4 O34 116.7(7) . .
O35 S4 O36 114.1(6) . .
O34 S4 O36 112.6(6) . .
O35 S4 C130 105.6(6) . .
O34 S4 C130 103.1(8) . .
O36 S4 C130 102.7(9) . .
O38 S5 O37 123.2(11) . .
O38 S5 O39 126.1(12) . .
O37 S5 O39 107.6(9) . .
O38 S5 C131 97.4(9) . .
O37 S5 C131 100.6(8) . .
O39 S5 C131 89.3(9) . .
O3 C1 O2 125.4(12) . .
O3 C1 C2 119.2(10) . .
O2 C1 C2 115.3(13) . .
O1 C2 N1 128.6(11) . .
O1 C2 C1 120.0(10) . .
N1 C2 C1 111.3(11) . .
C4 C3 C8 121.4(10) . .
C4 C3 N1 126.6(10) . .
C8 C3 N1 111.9(10) . .
C3 C4 C5 119.8(11) . .
C6 C5 C4 119.1(12) . .
C5 C6 C7 121.6(11) . .
C8 C7 C6 119.3(10) . .
N2 C8 C7 125.2(9) . .
N2 C8 C3 115.9(9) . .
C7 C8 C3 118.7(10) . .
O4 C9 N2 128.4(9) . .
O4 C9 C10 119.5(9) . .
N2 C9 C10 112.1(7) . .
O5 C10 O6 123.3(9) . .
O5 C10 C9 118.2(8) . .
O6 C10 C9 118.5(9) . .
O7 C11 N3 126.5(10) . .
O7 C11 C12 120.5(10) . .
N3 C11 C12 112.8(9) . .
O8 C12 N4 124.9(11) . .
O8 C12 C11 123.4(11) . .
N4 C12 C11 111.7(9) . .
N5 C13 C14 122.7(11) . .
C15 C14 C13 120.0(10) . .
C14 C15 C16 118.5(10) . .
C14 C15 N3 118.9(9) . .
C16 C15 N3 122.5(10) . .
C17 C16 C15 117.5(11) . .
N5 C17 C16 124.5(10) . .
N6 C18 C19 122.2(10) . .
C18 C19 C20 119.7(9) . .
C21 C20 N4 126.2(10) . .
C21 C20 C19 115.6(10) . .
N4 C20 C19 118.2(9) . .
C22 C21 C20 120.9(11) . .
N6 C22 C21 123.5(10) . .
C27 C23 C24 108.0 . .
C27 C23 C28 126.0 . .
C24 C23 C28 126.0 . .
C27 C23 Rh1 75.5(3) . .
C24 C23 Rh1 69.8(2) . .
C28 C23 Rh1 120.5(3) . .
C23 C24 C25 108.0 . .
C23 C24 C29 126.0 . .
C25 C24 C29 126.0 . .
C23 C24 Rh1 69.7(2) . .
C25 C24 Rh1 75.5(3) . .
C29 C24 Rh1 120.5(3) . .
C26 C25 C24 108.0 . .
C26 C25 C30 126.0 . .
C24 C25 C30 126.0 . .
C26 C25 Rh1 74.3(3) . .
C24 C25 Rh1 65.5(3) . .
C30 C25 Rh1 125.6(2) . .
C25 C26 C27 108.0 . .
C25 C26 C31 126.0 . .
C27 C26 C31 126.0 . .
C25 C26 Rh1 68.5(2) . .
C27 C26 Rh1 68.4(2) . .
C31 C26 Rh1 128.7(2) . .
C23 C27 C26 108.0 . .
C23 C27 C32 126.0 . .
C26 C27 C32 126.0 . .
C23 C27 Rh1 65.5(3) . .
C26 C27 Rh1 74.4(2) . .
C32 C27 Rh1 125.6(2) . .
C27' C23' C24' 108.0 . .
C27' C23' C28' 126.0 . .
C24' C23' C28' 126.0 . .
C27' C23' Rh1 64.9(2) . .
C24' C23' Rh1 71.48(19) . .
C28' C23' Rh1 129.1(2) . .
C25' C24' C23' 108.0 . .
C25' C24' C29' 126.0 . .
C23' C24' C29' 126.0 . .
C25' C24' Rh1 63.9(2) . .
C23' C24' Rh1 73.6(2) . .
C29' C24' Rh1 128.0(2) . .
C24' C25' C26' 108.0 . .
C24' C25' C30' 126.0 . .
C26' C25' C30' 126.0 . .
C24' C25' Rh1 79.7(3) . .
C26' C25' Rh1 66.2(2) . .
C30' C25' Rh1 119.7(2) . .
C27' C26' C25' 108.0 . .
C27' C26' C31' 126.0 . .
C25' C26' C31' 126.0 . .
C27' C26' Rh1 76.3(3) . .
C25' C26' Rh1 74.2(2) . .
C31' C26' Rh1 115.6(3) . .
C26' C27' C23' 108.0 . .
C26' C27' C32' 126.0 . .
C23' C27' C32' 126.0 . .
C26' C27' Rh1 64.6(2) . .
C23' C27' Rh1 79.2(3) . .
C32' C27' Rh1 121.6(2) . .
C37 C33 C34 107.8(9) . .
C37 C33 C38 127.1(11) . .
C34 C33 C38 125.1(11) . .
C37 C33 Rh2 69.8(6) . .
C34 C33 Rh2 70.7(6) . .
C38 C33 Rh2 126.8(8) . .
C35 C34 C33 107.0(9) . .
C35 C34 C39 128.8(11) . .
C33 C34 C39 124.1(11) . .
C35 C34 Rh2 70.0(5) . .
C33 C34 Rh2 69.4(6) . .
C39 C34 Rh2 125.6(8) . .
C34 C35 C36 108.6(10) . .
C34 C35 C40 124.5(10) . .
C36 C35 C40 126.8(10) . .
C34 C35 Rh2 70.9(6) . .
C36 C35 Rh2 70.6(6) . .
C40 C35 Rh2 124.2(8) . .
C37 C36 C35 107.7(10) . .
C37 C36 C41 125.4(11) . .
C35 C36 C41 126.8(11) . .
C37 C36 Rh2 69.4(6) . .
C35 C36 Rh2 70.1(6) . .
C41 C36 Rh2 127.6(8) . .
C36 C37 C33 108.7(10) . .
C36 C37 C42 125.7(11) . .
C33 C37 C42 125.6(11) . .
C36 C37 Rh2 71.4(6) . .
C33 C37 Rh2 70.9(6) . .
C42 C37 Rh2 123.4(8) . .
O11 C43 O10 125.0(10) . .
O11 C43 C44 120.1(10) . .
O10 C43 C44 115.0(10) . .
N7 C44 O9 126.2(11) . .
N7 C44 C43 113.7(11) . .
O9 C44 C43 120.1(11) . .
C50 C45 N7 113.6(10) . .
C50 C45 C46 119.4(10) . .
N7 C45 C46 127.0(11) . .
C47 C46 C45 119.2(12) . .
C46 C47 C48 120.7(12) . .
C49 C48 C47 121.5(11) . .
C48 C49 C50 117.9(12) . .
C45 C50 C49 121.3(11) . .
C45 C50 N8 114.8(9) . .
C49 C50 N8 123.8(11) . .
N8 C51 O12 129.4(12) . .
N8 C51 C52 112.0(10) . .
O12 C51 C52 118.6(12) . .
O14 C52 O13 124.5(11) . .
O14 C52 C51 120.1(11) . .
O13 C52 C51 115.4(10) . .
O15 C53 N9 128.7(12) . .
O15 C53 C54 118.9(13) . .
N9 C53 C54 112.3(11) . .
O16 C54 N10 127.0(12) . .
O16 C54 C53 121.9(13) . .
N10 C54 C53 111.1(11) . .
C56 C55 N11 124.2(11) . .
C55 C56 C57 119.1(12) . .
C56 C57 C58 117.7(12) . .
C56 C57 N9 124.3(12) . .
C58 C57 N9 117.6(11) . .
C59 C58 C57 119.5(12) . .
N11 C59 C58 124.0(14) . .
N12 C60 C61 121.4(13) . .
C62 C61 C60 119.6(13) . .
C61 C62 C63 118.5(12) . .
C61 C62 N10 121.0(11) . .
C63 C62 N10 120.5(11) . .
C64 C63 C62 118.8(13) . .
N12 C64 C63 124.4(13) . .
C66 C65 C69 111.0(13) . .
C66 C65 C70 124.5(14) . .
C69 C65 C70 124.2(14) . .
C66 C65 Rh3 69.2(8) . .
C69 C65 Rh3 70.3(9) . .
C70 C65 Rh3 123.5(11) . .
C65 C66 C71 129.7(13) . .
C65 C66 C67 105.8(12) . .
C71 C66 C67 124.3(13) . .
C65 C66 Rh3 71.8(8) . .
C71 C66 Rh3 127.1(10) . .
C67 C66 Rh3 69.9(7) . .
C68 C67 C66 107.1(12) . .
C68 C67 C72 124.7(13) . .
C66 C67 C72 128.2(14) . .
C68 C67 Rh3 69.2(7) . .
C66 C67 Rh3 69.3(7) . .
C72 C67 Rh3 126.9(10) . .
C69 C68 C67 109.1(13) . .
C69 C68 C73 126.4(14) . .
C67 C68 C73 124.4(14) . .
C69 C68 Rh3 71.8(9) . .
C67 C68 Rh3 70.8(7) . .
C73 C68 Rh3 123.2(11) . .
C65 C69 C68 106.8(13) . .
C65 C69 C74 129.6(15) . .
C68 C69 C74 123.5(15) . .
C65 C69 Rh3 70.9(9) . .
C68 C69 Rh3 68.8(8) . .
C74 C69 Rh3 127.2(13) . .
C79 C75 C76 108.0 . .
C79 C75 C80 126.0 . .
C76 C75 C80 126.0 . .
C79 C75 Rh4 68.7(3) . .
C76 C75 Rh4 73.2(4) . .
C80 C75 Rh4 123.7(3) . .
C77 C76 C75 108.0 . .
C77 C76 C81 126.0 . .
C75 C76 C81 126.0 . .
C77 C76 Rh4 70.9(3) . .
C75 C76 Rh4 68.6(4) . .
C81 C76 Rh4 126.0(3) . .
C76 C77 C78 108.0 . .
C76 C77 C82 126.0 . .
C78 C77 C82 126.0 . .
C76 C77 Rh4 71.4(3) . .
C78 C77 Rh4 68.4(4) . .
C82 C77 Rh4 125.8(3) . .
C79 C78 C77 108.0 . .
C79 C78 C83 126.0 . .
C77 C78 C83 126.0 . .
C79 C78 Rh4 69.1(4) . .
C77 C78 Rh4 73.2(4) . .
C83 C78 Rh4 123.3(3) . .
C78 C79 C75 108.0 . .
C78 C79 C84 126.0 . .
C75 C79 C84 126.0 . .
C78 C79 Rh4 71.7(4) . .
C75 C79 Rh4 72.1(3) . .
C84 C79 Rh4 122.0(4) . .
O19 C85 O18 124.0(10) . .
O19 C85 C86 119.5(10) . .
O18 C85 C86 116.5(9) . .
N13 C86 O17 131.4(11) . .
N13 C86 C85 111.4(9) . .
O17 C86 C85 117.1(10) . .
C88 C87 N13 127.6(11) . .
C88 C87 C92 118.5(11) . .
N13 C87 C92 113.6(9) . .
C87 C88 C89 120.9(13) . .
C88 C89 C90 119.4(12) . .
C91 C90 C89 121.6(13) . .
C90 C91 C92 119.7(14) . .
C91 C92 N14 125.9(11) . .
C91 C92 C87 119.7(11) . .
N14 C92 C87 114.4(10) . .
N14 C93 O20 129.7(10) . .
N14 C93 C94 112.4(10) . .
O20 C93 C94 117.9(9) . .
O22 C94 O21 126.6(9) . .
O22 C94 C93 117.8(10) . .
O21 C94 C93 115.6(9) . .
O23 C95 N15 127.0(9) . .
O23 C95 C96 119.8(11) . .
N15 C95 C96 113.1(9) . .
O24 C96 N16 126.9(10) . .
O24 C96 C95 119.2(11) . .
N16 C96 C95 113.7(9) . .
N17 C97 C98 122.5(11) . .
C97 C98 C99 118.8(10) . .
C98 C99 C100 119.4(9) . .
C98 C99 N15 119.7(9) . .
C100 C99 N15 120.8(10) . .
C101 C100 C99 118.7(10) . .
N17 C101 C100 121.9(9) . .
N18 C102 C103 124.0(11) . .
C102 C103 C104 118.5(10) . .
N16 C104 C105 124.4(11) . .
N16 C104 C103 116.6(9) . .
C105 C104 C103 118.7(10) . .
C104 C105 C106 115.4(11) . .
N18 C106 C105 127.3(10) . .
C108 C107 C111 106.3(11) . .
C108 C107 C112 129.8(16) . .
C111 C107 C112 123.5(14) . .
C108 C107 Rh5 68.3(6) . .
C111 C107 Rh5 67.9(6) . .
C112 C107 Rh5 122.9(8) . .
C109 C108 C107 109.6(13) . .
C109 C108 C113 124.1(13) . .
C107 C108 C113 126.1(14) . .
C109 C108 Rh5 73.2(7) . .
C107 C108 Rh5 72.9(7) . .
C113 C108 Rh5 124.3(9) . .
C110 C109 C108 107.3(11) . .
C110 C109 C114 126.1(15) . .
C108 C109 C114 126.6(16) . .
C110 C109 Rh5 70.5(7) . .
C108 C109 Rh5 68.1(6) . .
C114 C109 Rh5 125.9(9) . .
C109 C110 C111 110.6(12) . .
C109 C110 C115 128.8(14) . .
C111 C110 C115 120.6(16) . .
C109 C110 Rh5 72.5(7) . .
C111 C110 Rh5 68.6(6) . .
C115 C110 Rh5 123.6(10) . .
C110 C111 C107 105.7(12) . .
C110 C111 C116 128.8(15) . .
C107 C111 C116 125.1(13) . .
C110 C111 Rh5 71.8(7) . .
C107 C111 Rh5 72.4(6) . .
C116 C111 Rh5 126.4(9) . .
C118 C117 C121 108.4(12) . .
C118 C117 C122 126.1(10) . .
C121 C117 C122 125.5(13) . .
C118 C117 Rh6 70.9(7) . .
C121 C117 Rh6 68.4(6) . .
C122 C117 Rh6 126.0(8) . .
C117 C118 C119 106.8(10) . .
C117 C118 C123 126.7(12) . .
C119 C118 C123 126.5(13) . .
C117 C118 Rh6 71.2(6) . .
C119 C118 Rh6 69.2(6) . .
C123 C118 Rh6 124.9(9) . .
C120 C119 C124 124.6(13) . .
C120 C119 C118 109.8(13) . .
C124 C119 C118 125.5(12) . .
C120 C119 Rh6 70.6(7) . .
C124 C119 Rh6 124.1(10) . .
C118 C119 Rh6 70.8(6) . .
C119 C120 C121 107.8(11) . .
C119 C120 C125 128.3(16) . .
C121 C120 C125 123.7(14) . .
C119 C120 Rh6 71.3(6) . .
C121 C120 Rh6 69.8(6) . .
C125 C120 Rh6 128.1(9) . .
C120 C121 C117 107.2(12) . .
C120 C121 C126 127.2(11) . .
C117 C121 C126 125.6(14) . .
C120 C121 Rh6 70.3(7) . .
C117 C121 Rh6 71.5(6) . .
C126 C121 Rh6 122.2(9) . .
F3 C127 F1 107.9(12) . .
F3 C127 F2 107.8(12) . .
F1 C127 F2 106.3(11) . .
F3 C127 S1 112.6(10) . .
F1 C127 S1 112.0(10) . .
F2 C127 S1 110.0(10) . .
F6 C128 F4 112.8(16) . .
F6 C128 F5 107.5(14) . .
F4 C128 F5 105.5(12) . .
F6 C128 S2 112.2(11) . .
F4 C128 S2 109.2(13) . .
F5 C128 S2 109.3(13) . .
F8 C129 F9 111.0(16) . .
F8 C129 F7 115.2(17) . .
F9 C129 F7 107.0(16) . .
F8 C129 S3 107.9(15) . .
F9 C129 S3 110.1(16) . .
F7 C129 S3 105.5(14) . .
F12 C130 F10 107.7(13) . .
F12 C130 F11 104.6(17) . .
F10 C130 F11 103.1(14) . .
F12 C130 S4 114.9(12) . .
F10 C130 S4 115.1(14) . .
F11 C130 S4 110.3(11) . .
F15 C131 F13 110.3(15) . .
F15 C131 F14 113.3(16) . .
F13 C131 F14 108.7(15) . .
F15 C131 S5 114.1(13) . .
F13 C131 S5 105.7(11) . .
F14 C131 S5 104.3(12) . .
C132 C133 O41 112(2) . .
C135 C134 O41 118(2) . .
C133 O41 C134 119.0(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C26' 2.019(5) .
Rh1 C23 2.029(7) .
Rh1 C24 2.031(7) .
Rh1 N5 2.109(8) .
Rh1 C25' 2.124(6) .
Rh1 O1 2.133(8) .
Rh1 O2 2.136(10) .
Rh1 C27 2.159(6) .
Rh1 C25 2.161(6) .
Rh1 C27' 2.171(7) .
Rh1 C26 2.236(7) .
Rh1 C24' 2.327(9) .
Rh2 C37 2.099(9) .
Rh2 C33 2.114(11) .
Rh2 N6 2.115(8) 7_557
Rh2 C35 2.119(10) .
Rh2 C36 2.125(12) .
Rh2 C34 2.131(9) .
Rh2 O5 2.133(6) .
Rh2 O4 2.145(7) .
Rh3 C68 2.115(14) .
Rh3 O9 2.126(8) .
Rh3 C66 2.129(14) .
Rh3 N11 2.132(10) .
Rh3 C67 2.137(12) .
Rh3 O10 2.145(7) .
Rh3 C69 2.156(16) .
Rh3 C65 2.164(14) .
Rh4 C79 2.066(9) .
Rh4 C78 2.099(9) .
Rh4 C75 2.109(9) .
Rh4 O12 2.112(9) .
Rh4 N12 2.122(10) 7
Rh4 O13 2.140(8) .
Rh4 C77 2.162(10) .
Rh4 C76 2.168(10) .
Rh5 C111 2.095(10) .
Rh5 C108 2.096(11) .
Rh5 N17 2.110(8) .
Rh5 O18 2.112(6) .
Rh5 C110 2.137(12) .
Rh5 O17 2.144(8) .
Rh5 C107 2.156(11) .
Rh5 C109 2.163(10) .
Rh6 N18 2.103(8) 7
Rh6 O20 2.109(7) .
Rh6 C121 2.117(11) .
Rh6 C120 2.124(10) .
Rh6 C119 2.133(11) .
Rh6 O21 2.140(7) .
Rh6 C118 2.154(11) .
Rh6 C117 2.159(11) .
Cu1 N1 1.924(10) .
Cu1 N2 1.942(7) .
Cu1 O3 1.992(7) .
Cu1 O6 2.003(7) .
Cu1 O40 2.231(12) .
Cu2 N7 1.938(9) .
Cu2 N8 1.946(8) .
Cu2 O11 2.041(7) .
Cu2 O14 2.046(7) .
Cu2 O25 2.317(7) .
Cu3 N14 1.932(9) .
Cu3 N13 1.934(7) .
Cu3 O22 1.983(7) .
Cu3 O19 1.992(7) .
Cu3 O28 2.395(8) .
N1 C2 1.296(14) .
N1 C3 1.433(13) .
N2 C9 1.301(12) .
N2 C8 1.388(13) .
N3 C11 1.350(13) .
N3 C15 1.400(14) .
N4 C12 1.363(14) .
N4 C20 1.378(13) .
N5 C13 1.324(15) .
N5 C17 1.360(15) .
N6 C22 1.325(13) .
N6 C18 1.333(13) .
N6 Rh2 2.115(8) 7_557
N7 C44 1.295(15) .
N7 C45 1.391(13) .
N8 C51 1.249(15) .
N8 C50 1.434(13) .
N9 C53 1.317(17) .
N9 C57 1.413(15) .
N10 C54 1.338(17) .
N10 C62 1.426(15) .
N11 C59 1.319(15) .
N11 C55 1.358(16) .
N12 C60 1.327(17) .
N12 C64 1.334(16) .
N12 Rh4 2.122(10) 7
N13 C86 1.244(14) .
N13 C87 1.398(14) .
N14 C93 1.272(14) .
N14 C92 1.413(13) .
N15 C95 1.321(15) .
N15 C99 1.409(12) .
N16 C96 1.347(15) .
N16 C104 1.371(13) .
N17 C97 1.338(14) .
N17 C101 1.351(14) .
N18 C106 1.300(15) .
N18 C102 1.311(13) .
N18 Rh6 2.103(8) 7
O1 C2 1.261(14) .
O2 C1 1.267(14) .
O3 C1 1.239(15) .
O4 C9 1.247(10) .
O5 C10 1.235(12) .
O6 C10 1.277(11) .
O7 C11 1.237(12) .
O8 C12 1.208(13) .
O9 C44 1.298(15) .
O10 C43 1.281(12) .
O11 C43 1.222(12) .
O12 C51 1.279(14) .
O13 C52 1.257(14) .
O14 C52 1.242(13) .
O15 C53 1.264(15) .
O16 C54 1.181(15) .
O17 C86 1.269(13) .
O18 C85 1.275(13) .
O19 C85 1.235(12) .
O20 C93 1.291(13) .
O21 C94 1.258(13) .
O22 C94 1.228(12) .
O23 C95 1.213(14) .
O24 C96 1.226(13) .
O25 S1 1.447(8) .
O26 S1 1.433(9) .
O27 S1 1.449(9) .
O28 S2 1.451(9) .
O29 S2 1.421(12) .
O30 S2 1.406(13) .
O31 S3 1.309(12) .
O32 S3 1.542(12) .
O33 S3 1.494(11) .
O34 S4 1.438(9) .
O35 S4 1.406(9) .
O36 S4 1.460(11) .
O37 S5 1.412(10) .
O38 S5 1.321(13) .
O39 S5 1.458(9) .
S1 C127 1.827(15) .
S2 C128 1.820(19) .
S3 C129 1.750(16) .
S4 C130 1.750(18) .
S5 C131 1.881(13) .
F1 C127 1.329(16) .
F2 C127 1.336(15) .
F3 C127 1.307(15) .
F4 C128 1.323(18) .
F5 C128 1.354(15) .
F6 C128 1.29(2) .
F7 C129 1.315(17) .
F8 C129 1.287(16) .
F9 C129 1.308(17) .
F10 C130 1.337(17) .
F11 C130 1.38(2) .
F12 C130 1.326(17) .
F13 C131 1.321(15) .
F14 C131 1.345(16) .
F15 C131 1.244(15) .
C1 C2 1.559(17) .
C3 C4 1.367(16) .
C3 C8 1.397(15) .
C4 C5 1.410(19) .
C5 C6 1.359(18) .
C6 C7 1.402(17) .
C7 C8 1.392(15) .
C9 C10 1.534(14) .
C11 C12 1.496(16) .
C13 C14 1.382(15) .
C14 C15 1.369(15) .
C15 C16 1.392(15) .
C16 C17 1.371(16) .
C18 C19 1.367(15) .
C19 C20 1.429(15) .
C20 C21 1.374(15) .
C21 C22 1.349(15) .
C23 C27 1.404(4) .
C23 C24 1.405(4) .
C23 C28 1.493(5) .
C24 C25 1.405(4) .
C24 C29 1.493(5) .
C25 C26 1.404(4) .
C25 C30 1.493(5) .
C26 C27 1.405(4) .
C26 C31 1.493(5) .
C27 C32 1.493(5) .
C23' C27' 1.406(4) .
C23' C24' 1.407(4) .
C23' C28' 1.495(5) .
C24' C25' 1.406(4) .
C24' C29' 1.495(5) .
C25' C26' 1.407(4) .
C25' C30' 1.495(5) .
C26' C27' 1.406(4) .
C26' C31' 1.495(5) .
C27' C32' 1.496(5) .
C33 C37 1.418(15) .
C33 C34 1.447(16) .
C33 C38 1.516(16) .
C34 C35 1.424(16) .
C34 C39 1.517(16) .
C35 C36 1.428(16) .
C35 C40 1.485(16) .
C36 C37 1.418(16) .
C36 C41 1.507(16) .
C37 C42 1.494(16) .
C43 C44 1.522(15) .
C45 C50 1.380(15) .
C45 C46 1.416(16) .
C46 C47 1.376(17) .
C47 C48 1.384(18) .
C48 C49 1.380(17) .
C49 C50 1.411(15) .
C51 C52 1.527(16) .
C53 C54 1.566(17) .
C55 C56 1.348(16) .
C56 C57 1.355(16) .
C57 C58 1.390(18) .
C58 C59 1.348(19) .
C60 C61 1.404(17) .
C61 C62 1.360(16) .
C62 C63 1.366(18) .
C63 C64 1.354(18) .
C65 C66 1.433(19) .
C65 C69 1.44(2) .
C65 C70 1.488(19) .
C66 C71 1.435(19) .
C66 C67 1.49(2) .
C67 C68 1.453(19) .
C67 C72 1.501(18) .
C68 C69 1.44(2) .
C68 C73 1.477(19) .
C69 C74 1.54(2) .
C75 C79 1.401(6) .
C75 C76 1.401(6) .
C75 C80 1.489(6) .
C76 C77 1.401(6) .
C76 C81 1.489(6) .
C77 C78 1.401(6) .
C77 C82 1.489(6) .
C78 C79 1.401(6) .
C78 C83 1.489(6) .
C79 C84 1.489(6) .
C85 C86 1.566(15) .
C87 C88 1.376(15) .
C87 C92 1.416(15) .
C88 C89 1.381(18) .
C89 C90 1.388(19) .
C90 C91 1.338(18) .
C91 C92 1.404(16) .
C93 C94 1.553(14) .
C95 C96 1.540(14) .
C97 C98 1.363(14) .
C98 C99 1.375(15) .
C99 C100 1.388(14) .
C100 C101 1.363(14) .
C102 C103 1.389(14) .
C103 C104 1.398(16) .
C104 C105 1.382(14) .
C105 C106 1.404(15) .
C107 C108 1.413(18) .
C107 C111 1.445(19) .
C107 C112 1.470(17) .
C108 C109 1.412(18) .
C108 C113 1.50(2) .
C109 C110 1.36(2) .
C109 C114 1.473(18) .
C110 C111 1.433(17) .
C110 C115 1.50(2) .
C111 C116 1.52(2) .
C117 C118 1.401(18) .
C117 C121 1.466(14) .
C117 C122 1.509(18) .
C118 C119 1.469(17) .
C118 C123 1.502(16) .
C119 C120 1.387(19) .
C119 C124 1.42(2) .
C120 C121 1.45(2) .
C120 C125 1.509(16) .
C121 C126 1.53(2) .
C132 C133 1.33(3) .
C133 O41 1.44(2) .
C134 C135 1.39(3) .
C134 O41 1.45(2) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.072 0.250 0.178 4871.7 634.5
2 0.000 0.750 0.250 166.1 39.1
3 -0.072 0.750 0.678 4871.7 634.5
4 0.000 0.250 0.750 166.1 41.9
5 0.250 0.750 0.500 147.6 74.4
6 0.250 0.250 1.000 147.6 74.4
7 0.500 0.250 0.250 165.5 39.0
8 0.500 0.750 0.750 165.6 41.8
9 0.750 0.250 0.500 147.1 74.3
10 0.750 0.750 1.000 147.1 74.3
