#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:01:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178969 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/98/4119839.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_4119839
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            'C103.67 H120.67 Cu2 F12 N8 O31 Rh4 S4'
_chemical_formula_weight         2869.71
_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                 103.6200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   41.0140(8)
_cell_length_b                   23.7783(4)
_cell_length_c                   37.6234(7)
_cell_measurement_reflns_used    9153
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.73
_cell_measurement_theta_min      2.35
_cell_volume                     35660.1(11)
_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 0.887
_diffrn_measured_fraction_theta_max 0.887
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            82145
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        6.28
_exptl_absorpt_coefficient_mu    6.266
_exptl_absorpt_correction_T_max  0.5730
_exptl_absorpt_correction_T_min  0.3984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             17480
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details          ' '
_refine_diff_density_max         2.184
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2097
_refine_ls_number_reflns         23498
_refine_ls_number_restraints     332
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2704
_refine_ls_wR_factor_ref         0.3010
_reflns_number_gt                14850
_reflns_number_total             23498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja402630g_si_001_4.cif
_cod_data_source_block           5
_cod_database_code               4119839
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 0.22570(3) 0.50965(4) 0.31492(2) 0.0667(3) Uani 1 1 d . . .
Rh2 Rh 0.16780(3) 0.38204(4) 0.56190(3) 0.0729(3) Uani 1 1 d . . .
Rh3 Rh 0.37061(3) 0.35574(4) 0.22106(3) 0.0740(3) Uani 1 1 d . . .
Rh4 Rh 0.11659(2) 0.22490(4) 0.18496(3) 0.0740(3) Uani 1 1 d . . .
Rh5 Rh 0.95526(3) 0.58994(4) 0.09151(3) 0.0860(3) Uani 1 1 d . . .
Rh6 Rh 0.92191(3) 1.03124(4) 0.06279(4) 0.0987(4) Uani 1 1 d U . .
Cu1 Cu 0.17986(5) 0.42835(8) 0.42658(5) 0.0776(5) Uani 1 1 d . . .
Cu2 Cu 0.24910(4) 0.26703(6) 0.21770(4) 0.0652(4) Uani 1 1 d . . .
Cu3 Cu 0.94836(5) 0.81547(8) 0.09803(5) 0.0749(5) Uani 1 1 d . . .
N1 N 0.2223(3) 0.4308(4) 0.4130(3) 0.070(3) Uani 1 1 d . . .
N2 N 0.2075(3) 0.3974(5) 0.4705(3) 0.081(3) Uani 1 1 d . . .
N3 N 0.2369(2) 0.5871(4) 0.3430(2) 0.062(2) Uani 1 1 d . . .
N4 N 0.3144(3) 1.0342(4) 0.4257(3) 0.066(2) Uani 1 1 d . . .
N5 N 0.2684(2) 0.3396(4) 0.2105(3) 0.066(2) Uani 1 1 d . . .
N6 N 0.2071(3) 0.3077(4) 0.1996(2) 0.064(2) Uani 1 1 d . A .
N7 N 0.3605(2) 0.3343(4) 0.1647(3) 0.066(2) Uani 1 1 d . . .
N8 N 0.3812(2) 0.2813(4) -0.1293(3) 0.066(2) Uani 1 1 d . . .
N9 N 0.9567(3) 0.7600(4) 0.0639(3) 0.071(2) Uani 1 1 d . . .
N10 N 0.9449(3) 0.8624(4) 0.0557(3) 0.072(3) Uani 1 1 d . B .
N11 N 0.9021(2) 0.6004(4) 0.0739(3) 0.070(2) Uani 1 1 d . . .
N12 N 0.6287(3) 0.4887(4) -0.0379(4) 0.082(3) Uani 1 1 d . . .
O1 O 0.2444(2) 0.4686(3) 0.3665(2) 0.073(2) Uani 1 1 d . . .
O2 O 0.1823(2) 0.5089(4) 0.3361(2) 0.073(2) Uani 1 1 d . . .
O3 O 0.1627(2) 0.4734(4) 0.3826(2) 0.081(2) Uani 1 1 d . . .
O4 O 0.2043(2) 0.3771(3) 0.5302(2) 0.076(2) Uani 1 1 d . . .
O5 O 0.1408(2) 0.4174(4) 0.5112(2) 0.079(2) Uani 1 1 d . . .
O6 O 0.1456(2) 0.4351(5) 0.4557(3) 0.089(3) Uani 1 1 d . . .
O7 O 0.3193(2) 0.3797(3) 0.2111(2) 0.074(2) Uani 1 1 d . . .
O8 O 0.3465(2) 0.2766(4) 0.2280(2) 0.079(2) Uani 1 1 d . . .
O9 O 0.2971(2) 0.2403(3) 0.2261(2) 0.070(2) Uani 1 1 d . . .
O10 O 0.1504(2) 0.2934(3) 0.1866(2) 0.076(2) Uani 1 1 d . A .
O11 O 0.1639(2) 0.1820(3) 0.1973(2) 0.072(2) Uani 1 1 d . A .
O12 O 0.2192(2) 0.2001(3) 0.2100(2) 0.0678(19) Uani 1 1 d . . .
O13 O 0.9596(2) 0.6607(3) 0.0598(3) 0.079(2) Uani 1 1 d . . .
O14 O 0.9521(3) 0.6555(4) 0.1290(3) 0.091(3) Uani 1 1 d . . .
O15 O 0.9468(2) 0.7499(4) 0.1302(3) 0.089(3) Uani 1 1 d . . .
O16 O 0.9333(2) 0.9560(3) 0.0377(3) 0.084(3) Uani 1 1 d . B .
O17 O 0.9178(2) 0.9719(4) 0.1035(3) 0.086(3) Uani 1 1 d . B .
O18 O 0.9279(2) 0.8806(4) 0.1178(2) 0.078(2) Uani 1 1 d . . .
O19 O 0.0793(3) 0.4841(5) 0.0685(5) 0.140(5) Uani 1 1 d . . .
O20 O 0.1040(3) 0.4043(5) 0.1062(3) 0.109(3) Uani 1 1 d . . .
O21 O 0.0896(4) 0.3959(6) 0.0411(3) 0.126(4) Uani 1 1 d . . .
O22 O 0.1570(3) 1.0372(4) 0.0957(3) 0.092(3) Uani 1 1 d . . .
O23 O 0.1496(5) 0.9910(11) 0.1482(5) 0.210(8) Uani 1 1 d U . .
O24 O 0.1467(4) 0.9414(7) 0.0950(6) 0.175(6) Uani 1 1 d U . .
O25 O 0.0533(6) 0.7847(13) 0.1367(7) 0.297(13) Uani 1 1 d DU . .
O26 O 0.0373(4) 0.7177(9) 0.0897(6) 0.210(8) Uani 1 1 d DU . .
O27 O 0.0953(4) 0.7469(10) 0.1096(6) 0.213(8) Uani 1 1 d DU . .
O28 O 0.1359(7) 0.6297(9) 0.2664(7) 0.226(11) Uani 1 1 d . . .
O29 O 0.0905(5) 0.6876(9) 0.2816(7) 0.221(10) Uani 1 1 d . . .
O30 O 0.1305(7) 0.6455(12) 0.3317(7) 0.241(10) Uani 1 1 d U . .
O31 O 0.1914(3) 0.9899(5) 0.8698(3) 0.121(4) Uani 1 1 d DU . .
O32 O 0.2184(5) 0.9328(11) 0.8323(6) 0.246(11) Uani 1 1 d DU . .
O33 O 0.1599(6) 0.9419(15) 0.8150(7) 0.351(17) Uani 1 1 d DU . .
O34 O 0.9969(2) 0.8396(5) 0.1356(3) 0.103(3) Uani 1 1 d . . .
O35 O 1.0061(8) 0.9170(14) 0.1087(12) 0.193(17) Uani 0.50 1 d P . .
O36 O 1.0537(5) 0.8680(13) 0.1426(9) 0.149(11) Uani 0.50 1 d P . .
O37 O 0.1589(5) 0.3456(6) 0.3976(4) 0.156(6) Uani 1 1 d . . .
O38 O 0.2518(3) 0.2671(4) 0.2784(2) 0.090(3) Uani 1 1 d . . .
S1 S 0.08304(11) 0.42409(16) 0.07232(14) 0.0982(12) Uani 1 1 d . . .
S2 S 0.14330(10) 0.99363(15) 0.11147(11) 0.0888(10) Uani 1 1 d . . .
S3 S 0.06237(16) 0.7607(3) 0.1060(2) 0.150(2) Uani 1 1 d . . .
S4 S 0.1144(2) 0.6418(3) 0.2910(2) 0.153(2) Uani 1 1 d . . .
S5 S 0.18756(18) 0.9453(2) 0.84547(15) 0.140(2) Uani 1 1 d D . .
S6 S 1.0173(2) 0.8808(5) 0.1366(4) 0.136(4) Uani 0.50 1 d PDU . .
F1 F 0.0424(3) 0.3451(4) 0.0789(4) 0.125(3) Uani 1 1 d . . .
F2 F 0.0333(3) 0.4228(5) 0.1045(4) 0.151(5) Uani 1 1 d . . .
F3 F 0.0202(3) 0.4151(6) 0.0476(4) 0.169(6) Uani 1 1 d . . .
F4 F 0.0816(3) 0.9650(4) 0.1104(3) 0.131(4) Uani 1 1 d D . .
F5 F 0.0905(3) 1.0512(5) 0.1128(5) 0.188(6) Uani 1 1 d DU . .
F6 F 0.0885(3) 1.0088(9) 0.0643(4) 0.225(10) Uani 1 1 d D . .
F7 F 0.0561(7) 0.7839(10) 0.0374(5) 0.260(11) Uani 1 1 d U . .
F8 F 0.0289(3) 0.8343(9) 0.0629(5) 0.199(7) Uani 1 1 d . . .
F9 F 0.0779(7) 0.8447(12) 0.0812(8) 0.297(11) Uani 1 1 d U . .
F10 F 0.0663(6) 0.5859(16) 0.3061(9) 0.354(18) Uani 1 1 d . . .
F11 F 0.0736(7) 0.5713(14) 0.2507(7) 0.322(16) Uani 1 1 d . . .
F12 F 0.1052(7) 0.5337(17) 0.3022(10) 0.38(2) Uani 1 1 d . . .
F13 F 0.1836(4) 0.8395(5) 0.8454(4) 0.184(6) Uani 1 1 d DU . .
F14 F 0.2176(6) 0.8824(12) 0.8903(7) 0.327(14) Uani 1 1 d DU . .
F15 F 0.1672(7) 0.8820(12) 0.8872(7) 0.315(13) Uani 1 1 d DU . .
F16 F 1.0373(7) 0.9659(13) 0.1856(10) 0.220(14) Uiso 0.50 1 d PDU . .
F17 F 0.9856(6) 0.9461(16) 0.1736(11) 0.241(16) Uiso 0.50 1 d PDU . .
F18 F 1.0207(7) 0.8895(12) 0.2050(9) 0.194(12) Uiso 0.50 1 d PDU . .
C1 C 0.2477(4) 0.4081(5) 0.4383(3) 0.067(3) Uani 1 1 d . . .
C2 C 0.2417(3) 0.3876(4) 0.4699(3) 0.066(3) Uani 1 1 d . . .
C3 C 0.2653(4) 0.3645(6) 0.4964(4) 0.087(4) Uani 1 1 d . . .
H3 H 0.2603 0.3538 0.5189 0.104 Uiso 1 1 calc R . .
C4 C 0.2967(4) 0.3563(6) 0.4910(4) 0.089(4) Uani 1 1 d . . .
H4 H 0.3129 0.3367 0.5089 0.107 Uiso 1 1 calc R . .
C5 C 0.3054(4) 0.3758(6) 0.4601(4) 0.083(4) Uani 1 1 d . . .
H5 H 0.3277 0.3711 0.4574 0.100 Uiso 1 1 calc R . .
C6 C 0.2822(3) 0.4017(5) 0.4334(4) 0.074(3) Uani 1 1 d . . .
H6 H 0.2880 0.4154 0.4120 0.088 Uiso 1 1 calc R . .
C7 C 0.2207(3) 0.4589(5) 0.3821(3) 0.066(3) Uani 1 1 d . . .
C8 C 0.1856(4) 0.4806(5) 0.3659(3) 0.075(3) Uani 1 1 d . . .
C9 C 0.1930(3) 0.3938(5) 0.4979(3) 0.073(3) Uani 1 1 d . . .
C10 C 0.1560(3) 0.4164(6) 0.4870(3) 0.074(3) Uani 1 1 d . . .
C11 C 0.2134(3) 0.6263(5) 0.3386(3) 0.063(3) Uani 1 1 d . . .
H11 H 0.1912 0.6167 0.3258 0.075 Uiso 1 1 calc R . .
C12 C 0.2196(3) 0.6820(5) 0.3521(3) 0.064(3) Uani 1 1 d . . .
H12 H 0.2023 0.7095 0.3484 0.077 Uiso 1 1 calc R . .
C13 C 0.2525(3) 0.6948(5) 0.3713(3) 0.057(2) Uani 1 1 d . . .
C14 C 0.2758(3) 0.6513(4) 0.3767(3) 0.060(3) Uani 1 1 d . . .
H14 H 0.2979 0.6579 0.3908 0.072 Uiso 1 1 calc R . .
C15 C 0.2673(3) 0.6001(5) 0.3624(3) 0.061(3) Uani 1 1 d . . .
H15 H 0.2840 0.5716 0.3664 0.074 Uiso 1 1 calc R . .
C16 C 0.2620(3) 0.7538(4) 0.3825(3) 0.054(2) Uani 1 1 d . . .
C17 C 0.2385(3) 0.7944(5) 0.3873(4) 0.072(3) Uani 1 1 d . . .
H17 H 0.2155 0.7843 0.3842 0.087 Uiso 1 1 calc R . .
C18 C 0.2485(3) 0.8483(5) 0.3965(4) 0.071(3) Uani 1 1 d . . .
H18 H 0.2322 0.8746 0.4003 0.086 Uiso 1 1 calc R . .
C19 C 0.2813(3) 0.8665(4) 0.4007(3) 0.054(2) Uani 1 1 d . . .
C20 C 0.3046(3) 0.8259(5) 0.3947(3) 0.068(3) Uani 1 1 d . . .
H20 H 0.3273 0.8367 0.3965 0.081 Uiso 1 1 calc R . .
C21 C 0.2951(3) 0.7710(5) 0.3863(3) 0.066(3) Uani 1 1 d . . .
H21 H 0.3114 0.7443 0.3831 0.080 Uiso 1 1 calc R . .
C22 C 0.2830(3) 1.0237(5) 0.4130(3) 0.065(3) Uani 1 1 d . . .
H22 H 0.2678 1.0544 0.4093 0.078 Uiso 1 1 calc R . .
C23 C 0.2700(3) 0.9694(4) 0.4042(3) 0.058(3) Uani 1 1 d . . .
H23 H 0.2467 0.9636 0.3949 0.070 Uiso 1 1 calc R . .
C24 C 0.2924(3) 0.9245(5) 0.4096(3) 0.056(2) Uani 1 1 d . . .
C25 C 0.3259(3) 0.9365(5) 0.4239(3) 0.064(3) Uani 1 1 d . . .
H25 H 0.3419 0.9069 0.4287 0.077 Uiso 1 1 calc R . .
C26 C 0.3364(3) 0.9923(5) 0.4315(3) 0.071(3) Uani 1 1 d . . .
H26 H 0.3595 1.0001 0.4410 0.085 Uiso 1 1 calc R . .
C27 C 0.2559(4) 0.5134(5) 0.2763(3) 0.074(3) Uani 1 1 d . . .
C28 C 0.2506(4) 0.4567(5) 0.2839(3) 0.069(3) Uani 1 1 d . . .
C29 C 0.2164(4) 0.4441(5) 0.2756(3) 0.078(4) Uani 1 1 d . . .
C30 C 0.1992(4) 0.4946(7) 0.2604(4) 0.092(4) Uani 1 1 d . . .
C31 C 0.2233(4) 0.5378(6) 0.2603(3) 0.082(4) Uani 1 1 d . . .
C32 C 0.2884(4) 0.5446(6) 0.2792(4) 0.088(4) Uani 1 1 d . . .
H32A H 0.3062 0.5264 0.2977 0.131 Uiso 1 1 calc R . .
H32B H 0.2858 0.5836 0.2865 0.131 Uiso 1 1 calc R . .
H32C H 0.2944 0.5440 0.2555 0.131 Uiso 1 1 calc R . .
C33 C 0.2777(4) 0.4165(6) 0.3001(4) 0.091(4) Uani 1 1 d . . .
H33A H 0.2858 0.3981 0.2806 0.137 Uiso 1 1 calc R . .
H33B H 0.2690 0.3880 0.3143 0.137 Uiso 1 1 calc R . .
H33C H 0.2963 0.4367 0.3162 0.137 Uiso 1 1 calc R . .
C34 C 0.1989(5) 0.3893(6) 0.2814(4) 0.099(5) Uani 1 1 d . . .
H34A H 0.1795 0.3977 0.2916 0.148 Uiso 1 1 calc R . .
H34B H 0.2146 0.3651 0.2984 0.148 Uiso 1 1 calc R . .
H34C H 0.1913 0.3699 0.2580 0.148 Uiso 1 1 calc R . .
C35 C 0.1610(4) 0.5026(9) 0.2488(5) 0.118(6) Uani 1 1 d . . .
H35A H 0.1549 0.5377 0.2592 0.177 Uiso 1 1 calc R . .
H35B H 0.1499 0.4710 0.2578 0.177 Uiso 1 1 calc R . .
H35C H 0.1538 0.5042 0.2221 0.177 Uiso 1 1 calc R . .
C36 C 0.2153(5) 0.5959(7) 0.2473(4) 0.098(5) Uani 1 1 d . . .
H36A H 0.2103 0.5966 0.2205 0.147 Uiso 1 1 calc R . .
H36B H 0.2345 0.6204 0.2572 0.147 Uiso 1 1 calc R . .
H36C H 0.1957 0.6092 0.2555 0.147 Uiso 1 1 calc R . .
C37 C 0.1491(3) 0.2998(6) 0.5631(4) 0.081(4) Uani 1 1 d . . .
C38 C 0.1788(4) 0.3045(5) 0.5905(4) 0.076(3) Uani 1 1 d . . .
C39 C 0.1765(5) 0.3461(5) 0.6152(4) 0.093(5) Uani 1 1 d . . .
C40 C 0.1427(6) 0.3691(6) 0.6048(5) 0.110(6) Uani 1 1 d . . .
C41 C 0.1261(4) 0.3410(6) 0.5732(5) 0.090(4) Uani 1 1 d . . .
C42 C 0.1412(4) 0.2587(6) 0.5323(4) 0.098(4) Uani 1 1 d . . .
H42A H 0.1614 0.2370 0.5316 0.147 Uiso 1 1 calc R . .
H42B H 0.1335 0.2789 0.5091 0.147 Uiso 1 1 calc R . .
H42C H 0.1235 0.2331 0.5359 0.147 Uiso 1 1 calc R . .
C43 C 0.2088(4) 0.2697(6) 0.5912(4) 0.089(4) Uani 1 1 d . . .
H43A H 0.2291 0.2917 0.6016 0.133 Uiso 1 1 calc R . .
H43B H 0.2091 0.2582 0.5663 0.133 Uiso 1 1 calc R . .
H43C H 0.2083 0.2363 0.6063 0.133 Uiso 1 1 calc R . .
C44 C 0.2019(6) 0.3646(7) 0.6480(4) 0.141(9) Uani 1 1 d . . .
H44A H 0.2160 0.3941 0.6411 0.211 Uiso 1 1 calc R . .
H44B H 0.2160 0.3326 0.6583 0.211 Uiso 1 1 calc R . .
H44C H 0.1907 0.3794 0.6663 0.211 Uiso 1 1 calc R . .
C45 C 0.1288(5) 0.4148(7) 0.6249(5) 0.114(6) Uani 1 1 d . . .
H45A H 0.1226 0.3986 0.6464 0.172 Uiso 1 1 calc R . .
H45B H 0.1089 0.4314 0.6086 0.172 Uiso 1 1 calc R . .
H45C H 0.1458 0.4439 0.6328 0.172 Uiso 1 1 calc R . .
C46 C 0.0907(4) 0.3520(8) 0.5495(7) 0.140(8) Uani 1 1 d . . .
H46A H 0.0740 0.3367 0.5618 0.209 Uiso 1 1 calc R . .
H46B H 0.0882 0.3337 0.5257 0.209 Uiso 1 1 calc R . .
H46C H 0.0872 0.3925 0.5460 0.209 Uiso 1 1 calc R . .
C47 C 0.2451(3) 0.3832(5) 0.1993(3) 0.065(3) Uani 1 1 d . . .
C48 C 0.2108(4) 0.3657(5) 0.1938(3) 0.070(3) Uani 1 1 d . . .
C49 C 0.1853(4) 0.4043(5) 0.1809(3) 0.077(3) Uani 1 1 d . . .
H49 H 0.1625 0.3927 0.1760 0.092 Uiso 1 1 calc R . .
C50 C 0.1930(4) 0.4589(5) 0.1755(3) 0.079(4) Uani 1 1 d . . .
H50 H 0.1755 0.4853 0.1675 0.094 Uiso 1 1 calc R . .
C51 C 0.2258(4) 0.4764(5) 0.1813(3) 0.076(4) Uani 1 1 d . . .
H51 H 0.2305 0.5146 0.1771 0.092 Uiso 1 1 calc R . .
C52 C 0.2523(4) 0.4386(5) 0.1932(3) 0.074(3) Uani 1 1 d . . .
H52 H 0.2749 0.4509 0.1971 0.089 Uiso 1 1 calc R . .
C53 C 0.3006(3) 0.3386(4) 0.2146(3) 0.064(3) Uani 1 1 d . . .
C54 C 0.3153(3) 0.2808(5) 0.2238(3) 0.063(3) Uani 1 1 d . . .
C55 C 0.1810(3) 0.2785(5) 0.1956(3) 0.068(3) Uani 1 1 d . . .
C56 C 0.1885(3) 0.2134(5) 0.2013(3) 0.066(3) Uani 1 1 d . A .
C57 C 0.3471(3) 0.3720(5) 0.1387(3) 0.068(3) Uani 1 1 d . . .
H57 H 0.3386 0.4063 0.1458 0.081 Uiso 1 1 calc R . .
C58 C 0.3451(3) 0.3625(4) 0.1015(3) 0.061(3) Uani 1 1 d . . .
H58 H 0.3361 0.3906 0.0840 0.073 Uiso 1 1 calc R . .
C59 C 0.3564(3) 0.3122(4) 0.0902(3) 0.056(2) Uani 1 1 d . . .
C60 C 0.3684(3) 0.2721(4) 0.1176(3) 0.062(3) Uani 1 1 d . . .
H60 H 0.3753 0.2364 0.1107 0.074 Uiso 1 1 calc R . .
C61 C 0.3706(4) 0.2828(5) 0.1550(3) 0.077(3) Uani 1 1 d . . .
H61 H 0.3789 0.2550 0.1729 0.092 Uiso 1 1 calc R . .
C62 C 0.3596(3) 0.3042(4) 0.0525(3) 0.054(2) Uani 1 1 d . . .
C63 C 0.3670(5) 0.2530(5) 0.0381(4) 0.092(5) Uani 1 1 d . . .
H63 H 0.3692 0.2207 0.0533 0.111 Uiso 1 1 calc R . .
C64 C 0.3710(4) 0.2471(5) 0.0044(4) 0.089(4) Uani 1 1 d . . .
H64 H 0.3753 0.2107 -0.0038 0.107 Uiso 1 1 calc R . .
C65 C 0.3693(2) 0.2931(4) -0.0196(3) 0.051(2) Uani 1 1 d . . .
C66 C 0.3639(4) 0.3451(6) -0.0056(4) 0.087(4) Uani 1 1 d . . .
H66 H 0.3639 0.3780 -0.0199 0.105 Uiso 1 1 calc R . .
C67 C 0.3586(5) 0.3491(6) 0.0293(4) 0.103(5) Uani 1 1 d . . .
H67 H 0.3540 0.3852 0.0378 0.124 Uiso 1 1 calc R . .
C68 C 0.3726(3) 0.3304(5) -0.1157(3) 0.063(3) Uani 1 1 d . . .
H68 H 0.3688 0.3625 -0.1311 0.075 Uiso 1 1 calc R . .
C69 C 0.3691(3) 0.3352(5) -0.0807(3) 0.059(2) Uani 1 1 d . . .
H69 H 0.3636 0.3706 -0.0721 0.071 Uiso 1 1 calc R . .
C70 C 0.3736(2) 0.2884(4) -0.0573(3) 0.054(2) Uani 1 1 d . . .
C71 C 0.3836(3) 0.2397(4) -0.0714(3) 0.055(2) Uani 1 1 d . . .
H71 H 0.3881 0.2072 -0.0563 0.066 Uiso 1 1 calc R . .
C72 C 0.3873(3) 0.2370(5) -0.1074(3) 0.064(3) Uani 1 1 d . . .
H72 H 0.3944 0.2028 -0.1163 0.077 Uiso 1 1 calc R . .
C73 C 0.4067(4) 0.4209(7) 0.2241(4) 0.089(4) Uani 1 1 d . . .
C74 C 0.3905(4) 0.4298(7) 0.2530(4) 0.094(4) Uani 1 1 d . . .
C75 C 0.3940(4) 0.3824(7) 0.2747(4) 0.097(5) Uani 1 1 d . . .
C76 C 0.4159(4) 0.3420(8) 0.2615(5) 0.100(5) Uani 1 1 d . . .
C77 C 0.4240(4) 0.3702(9) 0.2300(4) 0.102(5) Uani 1 1 d . . .
C78 C 0.4078(5) 0.4611(10) 0.1938(6) 0.133(7) Uani 1 1 d . . .
H78A H 0.4301 0.4604 0.1887 0.199 Uiso 1 1 calc R . .
H78B H 0.4029 0.4992 0.2011 0.199 Uiso 1 1 calc R . .
H78C H 0.3910 0.4501 0.1718 0.199 Uiso 1 1 calc R . .
C79 C 0.3674(4) 0.4768(7) 0.2580(6) 0.115(6) Uani 1 1 d . . .
H79A H 0.3442 0.4634 0.2516 0.172 Uiso 1 1 calc R . .
H79B H 0.3699 0.5084 0.2421 0.172 Uiso 1 1 calc R . .
H79C H 0.3731 0.4891 0.2836 0.172 Uiso 1 1 calc R . .
C80 C 0.3791(5) 0.3710(9) 0.3075(4) 0.119(6) Uani 1 1 d . . .
H80A H 0.3962 0.3779 0.3301 0.179 Uiso 1 1 calc R . .
H80B H 0.3716 0.3318 0.3069 0.179 Uiso 1 1 calc R . .
H80C H 0.3600 0.3961 0.3065 0.179 Uiso 1 1 calc R . .
C81 C 0.4278(6) 0.2894(11) 0.2775(5) 0.153(9) Uani 1 1 d . . .
H81A H 0.4523 0.2903 0.2855 0.230 Uiso 1 1 calc R . .
H81B H 0.4210 0.2594 0.2594 0.230 Uiso 1 1 calc R . .
H81C H 0.4182 0.2822 0.2986 0.230 Uiso 1 1 calc R . .
C82 C 0.4468(5) 0.3399(12) 0.2078(6) 0.149(9) Uani 1 1 d . . .
H82A H 0.4410 0.3532 0.1825 0.223 Uiso 1 1 calc R . .
H82B H 0.4432 0.2992 0.2083 0.223 Uiso 1 1 calc R . .
H82C H 0.4704 0.3484 0.2189 0.223 Uiso 1 1 calc R . .
C83 C 0.06443(19) 0.2027(4) 0.1767(3) 0.095(5) Uani 0.735(18) 1 d PGU A 1
C84 C 0.08475(19) 0.1682(4) 0.2045(3) 0.126(10) Uani 0.735(18) 1 d PGU A 1
C85 C 0.1017(2) 0.2043(5) 0.2335(3) 0.151(11) Uani 0.735(18) 1 d PGU A 1
C86 C 0.0919(2) 0.2610(4) 0.2236(3) 0.119(9) Uani 0.735(18) 1 d PGU A 1
C87 C 0.06886(19) 0.2600(4) 0.1885(3) 0.084(6) Uani 0.735(18) 1 d PGU A 1
C88 C 0.0420(2) 0.1820(5) 0.1409(3) 0.143(10) Uani 0.735(18) 1 d PGU A 1
H88A H 0.0194 0.1752 0.1442 0.214 Uiso 0.735(18) 1 calc PR A 1
H88B H 0.0512 0.1470 0.1335 0.214 Uiso 0.735(18) 1 calc PR A 1
H88C H 0.0411 0.2105 0.1219 0.214 Uiso 0.735(18) 1 calc PR A 1
C89 C 0.0878(2) 0.1045(4) 0.2035(4) 0.176(14) Uani 0.735(18) 1 d PGU A 1
H89A H 0.0704 0.0873 0.2140 0.264 Uiso 0.735(18) 1 calc PR A 1
H89B H 0.1100 0.0930 0.2177 0.264 Uiso 0.735(18) 1 calc PR A 1
H89C H 0.0849 0.0920 0.1781 0.264 Uiso 0.735(18) 1 calc PR A 1
C90 C 0.1260(2) 0.1856(6) 0.2687(3) 0.199(15) Uani 0.735(18) 1 d PGU A 1
H90A H 0.1135 0.1787 0.2875 0.299 Uiso 0.735(18) 1 calc PR A 1
H90B H 0.1427 0.2151 0.2770 0.299 Uiso 0.735(18) 1 calc PR A 1
H90C H 0.1373 0.1509 0.2641 0.299 Uiso 0.735(18) 1 calc PR A 1
C91 C 0.1039(3) 0.3132(5) 0.2464(3) 0.170(13) Uani 0.735(18) 1 d PGU A 1
H91A H 0.0884 0.3217 0.2619 0.256 Uiso 0.735(18) 1 calc PR A 1
H91B H 0.1046 0.3451 0.2301 0.256 Uiso 0.735(18) 1 calc PR A 1
H91C H 0.1264 0.3065 0.2618 0.256 Uiso 0.735(18) 1 calc PR A 1
C92 C 0.05202(19) 0.3110(4) 0.1674(4) 0.115(8) Uani 0.735(18) 1 d PGU A 1
H92A H 0.0307 0.3184 0.1740 0.172 Uiso 0.735(18) 1 calc PR A 1
H92B H 0.0478 0.3036 0.1411 0.172 Uiso 0.735(18) 1 calc PR A 1
H92C H 0.0667 0.3439 0.1735 0.172 Uiso 0.735(18) 1 calc PR A 1
C129 C 0.9193(2) 1.1174(3) 0.0738(4) 0.134(9) Uani 0.75(2) 1 d PGU B 1
C130 C 0.9473(2) 1.0952(4) 0.0970(3) 0.28(4) Uiso 0.75(2) 1 d PG B 1
C131 C 0.9679(2) 1.0748(4) 0.0761(3) 0.084(6) Uani 0.75(2) 1 d PGU B 1
C132 C 0.9528(2) 1.0843(3) 0.0400(3) 0.092(6) Uani 0.75(2) 1 d PGU B 1
C133 C 0.9227(2) 1.1107(4) 0.0386(4) 0.154(9) Uani 0.75(2) 1 d PGU B 1
C134 C 0.8910(3) 1.1436(3) 0.0846(5) 0.25(2) Uani 0.75(2) 1 d PGU B 1
H13A H 0.8951 1.1840 0.0881 0.382 Uiso 0.75(2) 1 calc PR B 1
H13B H 0.8883 1.1267 0.1075 0.382 Uiso 0.75(2) 1 calc PR B 1
H13C H 0.8705 1.1375 0.0654 0.382 Uiso 0.75(2) 1 calc PR B 1
C135 C 0.9539(3) 1.0937(6) 0.1368(3) 0.34(4) Uani 0.75(2) 1 d PGU B 1
H13D H 0.9660 1.1277 0.1469 0.507 Uiso 0.75(2) 1 calc PR B 1
H13E H 0.9674 1.0605 0.1459 0.507 Uiso 0.75(2) 1 calc PR B 1
H13F H 0.9326 1.0917 0.1442 0.507 Uiso 0.75(2) 1 calc PR B 1
C136 C 1.0003(2) 1.0476(4) 0.0899(4) 0.151(11) Uani 0.75(2) 1 d PGU B 1
H13G H 1.0181 1.0760 0.0939 0.227 Uiso 0.75(2) 1 calc PR B 1
H13H H 1.0042 1.0200 0.0720 0.227 Uiso 0.75(2) 1 calc PR B 1
H13I H 1.0005 1.0286 0.1130 0.227 Uiso 0.75(2) 1 calc PR B 1
C137 C 0.9662(3) 1.0691(4) 0.0087(4) 0.127(9) Uani 0.75(2) 1 d PGU B 1
H13J H 0.9798 1.1002 0.0030 0.191 Uiso 0.75(2) 1 calc PR B 1
H13K H 0.9476 1.0615 -0.0124 0.191 Uiso 0.75(2) 1 calc PR B 1
H13L H 0.9802 1.0354 0.0146 0.191 Uiso 0.75(2) 1 calc PR B 1
C138 C 0.8986(2) 1.1284(5) 0.0055(4) 0.167(13) Uani 0.75(2) 1 d PGU B 1
H13M H 0.9039 1.1668 -0.0009 0.251 Uiso 0.75(2) 1 calc PR B 1
H13N H 0.8759 1.1275 0.0097 0.251 Uiso 0.75(2) 1 calc PR B 1
H13O H 0.8998 1.1029 -0.0146 0.251 Uiso 0.75(2) 1 calc PR B 1
C83' C 0.06357(19) 0.2138(4) 0.1774(3) 0.095(5) Uani 0.265(18) 1 d PG A 2
C84' C 0.0784(2) 0.1633(4) 0.1939(3) 0.062(12) Uani 0.265(18) 1 d PGU A 2
C85' C 0.10070(19) 0.1776(4) 0.2277(3) 0.062(12) Uani 0.265(18) 1 d PGU A 2
C86' C 0.0996(2) 0.2368(4) 0.2321(2) 0.072(14) Uani 0.265(18) 1 d PGU A 2
C87' C 0.0767(2) 0.2592(4) 0.2010(3) 0.12(3) Uani 0.265(18) 1 d PGU A 2
C88' C 0.0383(2) 0.2183(5) 0.1412(3) 0.089(16) Uani 0.265(18) 1 d PGU A 2
H88D H 0.0157 0.2119 0.1448 0.134 Uiso 0.265(18) 1 calc PR A 2
H88E H 0.0433 0.1900 0.1243 0.134 Uiso 0.265(18) 1 calc PR A 2
H88F H 0.0395 0.2559 0.1309 0.134 Uiso 0.265(18) 1 calc PR A 2
C89' C 0.0718(2) 0.1049(4) 0.1783(4) 0.075(13) Uani 0.265(18) 1 d PGU A 2
H89D H 0.0533 0.0879 0.1870 0.113 Uiso 0.265(18) 1 calc PR A 2
H89E H 0.0920 0.0818 0.1862 0.113 Uiso 0.265(18) 1 calc PR A 2
H89F H 0.0656 0.1069 0.1515 0.113 Uiso 0.265(18) 1 calc PR A 2
C90' C 0.1218(2) 0.1369(6) 0.2543(4) 0.13(2) Uani 0.265(18) 1 d PGU A 2
H90D H 0.1085 0.1219 0.2706 0.191 Uiso 0.265(18) 1 calc PR A 2
H90E H 0.1415 0.1565 0.2687 0.191 Uiso 0.265(18) 1 calc PR A 2
H90F H 0.1291 0.1060 0.2407 0.191 Uiso 0.265(18) 1 calc PR A 2
C91' C 0.1193(3) 0.2702(6) 0.2641(3) 0.12(2) Uani 0.265(18) 1 d PGU A 2
H91D H 0.1070 0.2713 0.2834 0.182 Uiso 0.265(18) 1 calc PR A 2
H91E H 0.1226 0.3086 0.2562 0.182 Uiso 0.265(18) 1 calc PR A 2
H91F H 0.1412 0.2524 0.2734 0.182 Uiso 0.265(18) 1 calc PR A 2
C92' C 0.0677(2) 0.3205(4) 0.1942(4) 0.12(2) Uani 0.265(18) 1 d PGU A 2
H92D H 0.0480 0.3293 0.2037 0.179 Uiso 0.265(18) 1 calc PR A 2
H92E H 0.0627 0.3280 0.1678 0.179 Uiso 0.265(18) 1 calc PR A 2
H92F H 0.0867 0.3439 0.2066 0.179 Uiso 0.265(18) 1 calc PR A 2
C146 C 0.9031(2) 1.1322(3) 0.0512(4) 0.32(12) Uiso 0.25(2) 1 d PG B 2
C147 C 0.9170(3) 1.1227(4) 0.0891(4) 0.25(8) Uiso 0.25(2) 1 d PG B 2
C148 C 0.9481(2) 1.0944(4) 0.0927(3) 0.12(2) Uani 0.25(2) 1 d PGU B 2
C149 C 0.9535(2) 1.0863(3) 0.0571(3) 0.14(3) Uani 0.25(2) 1 d PGU B 2
C150 C 0.9257(2) 1.1097(4) 0.0315(4) 0.154(9) Uani 0.25(2) 1 d PG B 2
C151 C 0.8702(2) 1.1611(4) 0.0349(5) 0.27(8) Uani 0.25(2) 1 d PGU B 2
H15A H 0.8737 1.2019 0.0352 0.400 Uiso 0.25(2) 1 calc PR B 2
H15B H 0.8539 1.1518 0.0493 0.400 Uiso 0.25(2) 1 calc PR B 2
H15C H 0.8618 1.1485 0.0096 0.400 Uiso 0.25(2) 1 calc PR B 2
C152 C 0.9014(3) 1.1398(5) 0.1200(5) 0.16(4) Uani 0.25(2) 1 d PGU B 2
H15D H 0.9036 1.1805 0.1238 0.246 Uiso 0.25(2) 1 calc PR B 2
H15E H 0.9128 1.1203 0.1425 0.246 Uiso 0.25(2) 1 calc PR B 2
H15F H 0.8775 1.1296 0.1139 0.246 Uiso 0.25(2) 1 calc PR B 2
C153 C 0.9714(3) 1.0760(6) 0.1282(3) 0.14(3) Uani 0.25(2) 1 d PGU B 2
H15G H 0.9831 1.1088 0.1408 0.207 Uiso 0.25(2) 1 calc PR B 2
H15H H 0.9878 1.0491 0.1230 0.207 Uiso 0.25(2) 1 calc PR B 2
H15I H 0.9583 1.0581 0.1438 0.207 Uiso 0.25(2) 1 calc PR B 2
C154 C 0.9835(2) 1.0579(3) 0.0481(4) 0.30(10) Uiso 0.25(2) 1 d PG B 2
H15J H 0.9998 1.0864 0.0449 0.450 Uiso 0.25(2) 1 calc PR B 2
H15K H 0.9762 1.0364 0.0254 0.450 Uiso 0.25(2) 1 calc PR B 2
H15L H 0.9939 1.0324 0.0680 0.450 Uiso 0.25(2) 1 calc PR B 2
C155 C 0.9210(2) 1.1105(5) -0.0096(4) 0.18(4) Uani 0.25(2) 1 d PGU B 2
H15M H 0.9238 1.1490 -0.0177 0.272 Uiso 0.25(2) 1 calc PR B 2
H15N H 0.8984 1.0970 -0.0212 0.272 Uiso 0.25(2) 1 calc PR B 2
H15O H 0.9377 1.0860 -0.0165 0.272 Uiso 0.25(2) 1 calc PR B 2
C93 C 0.9585(3) 0.7790(5) 0.0301(3) 0.065(3) Uani 1 1 d . . .
C94 C 0.9519(3) 0.8362(5) 0.0251(3) 0.063(3) Uani 1 1 d . . .
C95 C 0.9529(3) 0.8630(5) -0.0075(3) 0.069(3) Uani 1 1 d . . .
H95 H 0.9483 0.9021 -0.0108 0.083 Uiso 1 1 calc R . .
C96 C 0.9611(3) 0.8302(6) -0.0355(4) 0.080(4) Uani 1 1 d . . .
H96 H 0.9620 0.8478 -0.0578 0.096 Uiso 1 1 calc R . .
C97 C 0.9677(4) 0.7734(6) -0.0313(4) 0.080(3) Uani 1 1 d . . .
H97 H 0.9731 0.7522 -0.0506 0.096 Uiso 1 1 calc R . .
C98 C 0.9664(3) 0.7475(5) 0.0016(4) 0.078(3) Uani 1 1 d . . .
H98 H 0.9709 0.7084 0.0048 0.093 Uiso 1 1 calc R . .
C99 C 0.9573(3) 0.7058(6) 0.0765(4) 0.077(3) Uani 1 1 d . . .
C100 C 0.9517(4) 0.7042(6) 0.1143(4) 0.087(4) Uani 1 1 d . . .
C101 C 0.9363(3) 0.9140(5) 0.0592(4) 0.076(4) Uani 1 1 d . . .
C102 C 0.9269(3) 0.9236(6) 0.0975(4) 0.072(3) Uani 1 1 d . B .
C103 C 0.8827(3) 0.5993(6) 0.0974(4) 0.080(3) Uani 1 1 d . . .
H103 H 0.8928 0.6030 0.1227 0.096 Uiso 1 1 calc R . .
C104 C 0.8487(4) 0.5930(5) 0.0866(3) 0.076(3) Uani 1 1 d . . .
H104 H 0.8355 0.5944 0.1042 0.091 Uiso 1 1 calc R . .
C105 C 0.8332(3) 0.5845(4) 0.0493(3) 0.065(3) Uani 1 1 d . . .
C106 C 0.8543(4) 0.5901(5) 0.0262(4) 0.077(3) Uani 1 1 d . . .
H106 H 0.8452 0.5890 0.0006 0.092 Uiso 1 1 calc R . .
C107 C 0.8879(3) 0.5971(5) 0.0391(4) 0.071(3) Uani 1 1 d . . .
H107 H 0.9016 0.5997 0.0220 0.085 Uiso 1 1 calc R . .
C108 C 0.7981(3) 0.5682(5) 0.0366(3) 0.066(3) Uani 1 1 d . . .
C109 C 0.7873(3) 0.5332(5) 0.0047(4) 0.072(3) Uani 1 1 d . . .
H109 H 0.8034 0.5205 -0.0081 0.087 Uiso 1 1 calc R . .
C110 C 0.7561(3) 0.5187(5) -0.0069(3) 0.070(3) Uani 1 1 d . . .
H110 H 0.7503 0.4959 -0.0282 0.084 Uiso 1 1 calc R . .
C111 C 0.7305(3) 0.5341(5) 0.0096(3) 0.067(3) Uani 1 1 d . . .
C112 C 0.7401(3) 0.5662(5) 0.0412(4) 0.075(3) Uani 1 1 d . . .
H112 H 0.7236 0.5772 0.0539 0.090 Uiso 1 1 calc R . .
C113 C 0.7723(3) 0.5821(6) 0.0544(3) 0.076(3) Uani 1 1 d . . .
H113 H 0.7779 0.6034 0.0764 0.091 Uiso 1 1 calc R . .
C114 C 0.6519(3) 0.4913(5) -0.0585(4) 0.077(3) Uani 1 1 d . . .
H114 H 0.6448 0.4839 -0.0839 0.093 Uiso 1 1 calc R . .
C115 C 0.6838(3) 0.5038(5) -0.0447(4) 0.075(3) Uani 1 1 d . . .
H115 H 0.6992 0.5033 -0.0599 0.090 Uiso 1 1 calc R . .
C116 C 0.6950(3) 0.5184(5) -0.0066(4) 0.073(3) Uani 1 1 d . . .
C117 C 0.6715(4) 0.5142(5) 0.0141(4) 0.077(3) Uani 1 1 d . . .
H117 H 0.6775 0.5214 0.0396 0.092 Uiso 1 1 calc R . .
C118 C 0.6387(4) 0.4993(5) -0.0031(5) 0.086(4) Uani 1 1 d . . .
H118 H 0.6227 0.4968 0.0114 0.103 Uiso 1 1 calc R . .
C119 C 0.9605(5) 0.5089(7) 0.0665(6) 0.115(6) Uani 1 1 d . . .
C120 C 0.9910(5) 0.5411(8) 0.0716(6) 0.110(6) Uani 1 1 d . . .
C121 C 1.0029(4) 0.5537(7) 0.1050(6) 0.102(5) Uani 1 1 d . . .
C122 C 0.9820(5) 0.5269(7) 0.1270(6) 0.112(5) Uani 1 1 d U . .
C123 C 0.9567(5) 0.5018(7) 0.1032(5) 0.102(5) Uani 1 1 d . . .
C124 C 0.9409(6) 0.4858(7) 0.0322(5) 0.121(6) Uani 1 1 d . . .
H12A H 0.9314 0.5166 0.0157 0.182 Uiso 1 1 calc R . .
H12B H 0.9227 0.4626 0.0370 0.182 Uiso 1 1 calc R . .
H12C H 0.9555 0.4627 0.0208 0.182 Uiso 1 1 calc R . .
C125 C 1.0058(6) 0.5620(8) 0.0398(8) 0.169(12) Uani 1 1 d . . .
H12D H 1.0180 0.5972 0.0469 0.253 Uiso 1 1 calc R . .
H12E H 0.9876 0.5684 0.0181 0.253 Uiso 1 1 calc R . .
H12F H 1.0212 0.5336 0.0343 0.253 Uiso 1 1 calc R . .
C126 C 1.0361(5) 0.5867(10) 0.1247(8) 0.174(11) Uani 1 1 d . . .
H12G H 1.0551 0.5607 0.1298 0.261 Uiso 1 1 calc R . .
H12H H 1.0331 0.6027 0.1478 0.261 Uiso 1 1 calc R . .
H12I H 1.0403 0.6170 0.1088 0.261 Uiso 1 1 calc R . .
C127 C 0.9839(6) 0.5316(11) 0.1683(6) 0.167(10) Uani 1 1 d U . .
H12J H 0.9966 0.4997 0.1810 0.250 Uiso 1 1 calc R . .
H12K H 0.9612 0.5313 0.1724 0.250 Uiso 1 1 calc R . .
H12L H 0.9952 0.5667 0.1777 0.250 Uiso 1 1 calc R . .
C128 C 0.9277(5) 0.4702(6) 0.1142(7) 0.132(7) Uani 1 1 d . . .
H12M H 0.9349 0.4320 0.1220 0.197 Uiso 1 1 calc R . .
H12N H 0.9083 0.4684 0.0931 0.197 Uiso 1 1 calc R . .
H12O H 0.9213 0.4901 0.1343 0.197 Uiso 1 1 calc R . .
C139 C 0.0426(5) 0.3991(7) 0.0749(6) 0.105(5) Uani 1 1 d . . .
C140 C 0.1009(4) 1.0037(6) 0.1000(5) 0.116(6) Uani 1 1 d D . .
C141 C 0.0540(5) 0.8078(10) 0.0692(6) 0.114(5) Uani 1 1 d U . .
C142 C 0.0911(8) 0.5816(14) 0.2899(9) 0.162(9) Uiso 1 1 d . . .
C143 C 0.1898(7) 0.8851(12) 0.8669(7) 0.146(8) Uiso 1 1 d . . .
C144 C 1.0159(7) 0.9230(12) 0.1747(6) 0.208(9) Uiso 1 1 d DU . .
C145 C 0.2300(5) 0.2366(8) 0.2961(4) 0.114(6) Uani 1 1 d . . .
O39 O 0.1546(3) 0.8244(5) 0.1184(3) 0.109(3) Uani 1 1 d . . .
O40 O 0.1856(3) 0.7693(5) 0.1818(4) 0.118(4) 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
C30 Rh1 O2 94.6(5) . .
C30 Rh1 N3 129.3(5) . .
O2 Rh1 N3 85.5(3) . .
C30 Rh1 C29 39.8(6) . .
O2 Rh1 C29 103.2(4) . .
N3 Rh1 C29 165.7(4) . .
C30 Rh1 C27 65.8(5) . .
O2 Rh1 C27 159.6(4) . .
N3 Rh1 C27 102.3(4) . .
C29 Rh1 C27 65.8(5) . .
C30 Rh1 C28 64.6(6) . .
O2 Rh1 C28 139.1(4) . .
N3 Rh1 C28 135.2(4) . .
C29 Rh1 C28 38.3(5) . .
C27 Rh1 C28 38.6(4) . .
C30 Rh1 C31 39.1(5) . .
O2 Rh1 C31 120.8(5) . .
N3 Rh1 C31 99.4(4) . .
C29 Rh1 C31 66.4(5) . .
C27 Rh1 C31 39.8(5) . .
C28 Rh1 C31 65.1(5) . .
C30 Rh1 O1 142.5(5) . .
O2 Rh1 O1 78.9(3) . .
N3 Rh1 O1 87.4(3) . .
C29 Rh1 O1 105.3(4) . .
C27 Rh1 O1 119.9(4) . .
C28 Rh1 O1 96.4(4) . .
C31 Rh1 O1 159.4(5) . .
C41 Rh2 C37 40.9(5) . .
C41 Rh2 O4 143.4(5) . .
C37 Rh2 O4 105.6(4) . .
C41 Rh2 C38 65.1(6) . .
C37 Rh2 C38 38.6(5) . .
O4 Rh2 C38 98.2(4) . .
C41 Rh2 C40 38.4(7) . .
C37 Rh2 C40 66.8(5) . .
O4 Rh2 C40 161.2(7) . .
C38 Rh2 C40 64.8(6) . .
C41 Rh2 C39 65.5(7) . .
C37 Rh2 C39 65.7(5) . .
O4 Rh2 C39 121.5(6) . .
C38 Rh2 C39 37.7(5) . .
C40 Rh2 C39 39.9(7) . .
C41 Rh2 N4 130.0(5) . 7_566
C37 Rh2 N4 165.9(5) . 7_566
O4 Rh2 N4 85.7(3) . 7_566
C38 Rh2 N4 132.6(5) . 7_566
C40 Rh2 N4 99.8(5) . 7_566
C39 Rh2 N4 101.3(4) . 7_566
C41 Rh2 O5 95.1(5) . .
C37 Rh2 O5 105.7(5) . .
O4 Rh2 O5 78.8(3) . .
C38 Rh2 O5 142.6(4) . .
C40 Rh2 O5 119.4(7) . .
C39 Rh2 O5 158.9(6) . .
N4 Rh2 O5 84.6(4) 7_566 .
C75 Rh3 N7 163.9(5) . .
C75 Rh3 C73 64.9(6) . .
N7 Rh3 C73 101.4(5) . .
C75 Rh3 O7 107.2(5) . .
N7 Rh3 O7 86.3(3) . .
C73 Rh3 O7 117.5(5) . .
C75 Rh3 C76 40.7(6) . .
N7 Rh3 C76 127.4(5) . .
C73 Rh3 C76 66.0(7) . .
O7 Rh3 C76 145.8(5) . .
C75 Rh3 C77 65.7(6) . .
N7 Rh3 C77 98.3(5) . .
C73 Rh3 C77 37.8(7) . .
O7 Rh3 C77 155.3(6) . .
C76 Rh3 C77 39.9(7) . .
C75 Rh3 O8 105.2(5) . .
N7 Rh3 O8 85.7(3) . .
C73 Rh3 O8 163.0(5) . .
O7 Rh3 O8 78.1(3) . .
C76 Rh3 O8 97.3(6) . .
C77 Rh3 O8 126.3(7) . .
C75 Rh3 C74 37.4(6) . .
N7 Rh3 C74 134.7(5) . .
C73 Rh3 C74 38.4(6) . .
O7 Rh3 C74 96.2(5) . .
C76 Rh3 C74 65.1(6) . .
C77 Rh3 C74 63.4(6) . .
O8 Rh3 C74 139.2(5) . .
C87' Rh4 C86' 40.38(12) . .
C87' Rh4 C85 54.83(15) . .
C86' Rh4 C85 21.45(7) . .
C87' Rh4 N8 122.8(4) . 7
C86' Rh4 N8 162.8(4) . 7
C85 Rh4 N8 157.5(4) . 7
C87' Rh4 C84 63.27(15) . .
C86' Rh4 C84 55.41(15) . .
C85 Rh4 C84 39.49(11) . .
N8 Rh4 C84 118.1(4) 7 .
C87' Rh4 O10 104.4(3) . .
C86' Rh4 O10 102.6(3) . .
C85 Rh4 O10 118.1(4) . .
N8 Rh4 O10 84.4(3) 7 .
C84 Rh4 O10 157.5(4) . .
C87' Rh4 C86 25.61(8) . .
C86' Rh4 C86 18.95(6) . .
C85 Rh4 C86 39.38(12) . .
N8 Rh4 C86 146.7(4) 7 .
C84 Rh4 C86 65.88(16) . .
O10 Rh4 C86 94.7(3) . .
C87' Rh4 C83' 39.59(12) . .
C86' Rh4 C83' 66.09(16) . .
C85 Rh4 C83' 66.18(15) . .
N8 Rh4 C83' 98.0(3) 7 .
C84 Rh4 C83' 43.96(12) . .
O10 Rh4 C83' 137.1(3) . .
C86 Rh4 C83' 60.76(15) . .
C87' Rh4 O11 150.9(4) . .
C86' Rh4 O11 110.5(4) . .
C85 Rh4 O11 97.7(4) . .
N8 Rh4 O11 86.2(3) 7 .
C84 Rh4 O11 102.9(3) . .
O10 Rh4 O11 78.9(3) . .
C86 Rh4 O11 126.4(4) . .
C83' Rh4 O11 144.0(3) . .
C87' Rh4 C83 45.78(13) . .
C86' Rh4 C83 68.54(16) . .
C85 Rh4 C83 65.77(16) . .
N8 Rh4 C83 96.5(3) 7 .
C84 Rh4 C83 39.10(11) . .
O10 Rh4 C83 144.0(3) . .
C86 Rh4 C83 65.39(16) . .
C83' Rh4 C83 7.1 . .
O11 Rh4 C83 137.1(3) . .
C87' Rh4 C87 13.4 . .
C86' Rh4 C87 53.28(14) . .
C85 Rh4 C87 65.63(16) . .
N8 Rh4 C87 109.7(4) 7 .
C84 Rh4 C87 65.45(16) . .
O10 Rh4 C87 107.2(3) . .
C86 Rh4 C87 38.92(11) . .
C83' Rh4 C87 31.79(10) . .
O11 Rh4 C87 163.2(3) . .
C83 Rh4 C87 38.78(12) . .
C87' Rh4 C85' 65.77(16) . .
C86' Rh4 C85' 38.90(12) . .
C85 Rh4 C85' 17.82(6) . .
N8 Rh4 C85' 141.3(4) 7 .
C84 Rh4 C85' 26.36(8) . .
O10 Rh4 C85' 132.7(4) . .
C86 Rh4 C85' 55.61(16) . .
C83' Rh4 C85' 64.18(15) . .
O11 Rh4 C85' 90.5(3) . .
C83 Rh4 C85' 61.41(15) . .
C87 Rh4 C85' 73.88(17) . .
C121 Rh5 O13 105.7(5) . .
C121 Rh5 O14 110.0(7) . .
O13 Rh5 O14 79.3(3) . .
C121 Rh5 C122 40.7(7) . .
O13 Rh5 C122 145.3(6) . .
O14 Rh5 C122 101.8(6) . .
C121 Rh5 N11 162.1(5) . .
O13 Rh5 N11 86.9(4) . .
O14 Rh5 N11 84.5(4) . .
C122 Rh5 N11 127.8(6) . .
C121 Rh5 C120 35.0(7) . .
O13 Rh5 C120 94.6(5) . .
O14 Rh5 C120 141.6(7) . .
C122 Rh5 C120 62.8(7) . .
N11 Rh5 C120 133.4(7) . .
C121 Rh5 C123 64.3(6) . .
O13 Rh5 C123 154.5(6) . .
O14 Rh5 C123 125.8(6) . .
C122 Rh5 C123 36.6(6) . .
N11 Rh5 C123 98.9(6) . .
C120 Rh5 C123 63.4(7) . .
C121 Rh5 C119 63.7(7) . .
O13 Rh5 C119 115.8(6) . .
O14 Rh5 C119 164.5(6) . .
C122 Rh5 C119 63.9(8) . .
N11 Rh5 C119 99.6(6) . .
C120 Rh5 C119 39.0(7) . .
C123 Rh5 C119 38.9(7) . .
C149 Rh6 C148 42.39(15) . .
C149 Rh6 C129 54.06(19) . .
C148 Rh6 C129 37.98(15) . .
C149 Rh6 C133 41.10(16) . .
C148 Rh6 C133 60.94(19) . .
C129 Rh6 C133 38.17(14) . .
C149 Rh6 C130 46.67(17) . .
C148 Rh6 C130 4.3 . .
C129 Rh6 C130 38.14(15) . .
C133 Rh6 C130 63.8(2) . .
C149 Rh6 C132 17.27(9) . .
C148 Rh6 C132 59.41(18) . .
C129 Rh6 C132 63.8(2) . .
C133 Rh6 C132 38.09(14) . .
C130 Rh6 C132 63.68(19) . .
C149 Rh6 C131 24.06(9) . .
C148 Rh6 C131 34.50(12) . .
C129 Rh6 C131 63.7(2) . .
C133 Rh6 C131 63.71(19) . .
C130 Rh6 C131 38.04(13) . .
C132 Rh6 C131 38.01(13) . .
C149 Rh6 O17 135.8(4) . .
C148 Rh6 O17 102.4(4) . .
C129 Rh6 O17 119.5(5) . .
C133 Rh6 O17 157.6(5) . .
C130 Rh6 O17 98.8(4) . .
C132 Rh6 O17 148.2(4) . .
C131 Rh6 O17 112.0(4) . .
C149 Rh6 N12 137.0(4) . 7_665
C148 Rh6 N12 138.3(4) . 7_665
C129 Rh6 N12 102.4(4) . 7_665
C133 Rh6 N12 97.1(4) . 7_665
C130 Rh6 N12 136.3(4) . 7_665
C132 Rh6 N12 125.1(4) . 7_665
C131 Rh6 N12 160.7(4) . 7_665
O17 Rh6 N12 86.2(4) . 7_665
C149 Rh6 O16 107.8(4) . .
C148 Rh6 O16 136.6(4) . .
C129 Rh6 O16 159.4(4) . .
C133 Rh6 O16 122.5(5) . .
C130 Rh6 O16 138.7(4) . .
C132 Rh6 O16 96.2(4) . .
C131 Rh6 O16 103.9(4) . .
O17 Rh6 O16 79.8(4) . .
N12 Rh6 O16 84.9(4) 7_665 .
C149 Rh6 C150 39.25(16) . .
C148 Rh6 C150 65.2(2) . .
C129 Rh6 C150 45.61(16) . .
C133 Rh6 C150 7.8 . .
C130 Rh6 C150 68.4(2) . .
C132 Rh6 C150 32.99(13) . .
C131 Rh6 C150 62.9(2) . .
O17 Rh6 C150 165.1(4) . .
N12 Rh6 C150 97.9(4) 7_665 .
O16 Rh6 C150 114.8(4) . .
C149 Rh6 C147 63.1(2) . .
C148 Rh6 C147 35.95(16) . .
C129 Rh6 C147 13.53(8) . .
C133 Rh6 C147 51.67(18) . .
C130 Rh6 C147 34.48(15) . .
C132 Rh6 C147 75.1(2) . .
C131 Rh6 C147 67.5(2) . .
O17 Rh6 C147 106.0(4) . .
N12 Rh6 C147 102.3(4) 7_665 .
O16 Rh6 C147 170.9(3) . .
C150 Rh6 C147 59.14(19) . .
N2 Cu1 N1 81.6(5) . .
N2 Cu1 O3 163.9(4) . .
N1 Cu1 O3 85.8(4) . .
N2 Cu1 O6 84.6(4) . .
N1 Cu1 O6 161.2(4) . .
O3 Cu1 O6 105.2(4) . .
N2 Cu1 O37 99.1(6) . .
N1 Cu1 O37 99.2(5) . .
O3 Cu1 O37 92.7(5) . .
O6 Cu1 O37 95.5(5) . .
N5 Cu2 N6 82.3(4) . .
N5 Cu2 O12 161.4(4) . .
N6 Cu2 O12 83.3(4) . .
N5 Cu2 O9 83.5(4) . .
N6 Cu2 O9 163.0(4) . .
O12 Cu2 O9 108.3(3) . .
N5 Cu2 O38 102.4(4) . .
N6 Cu2 O38 100.5(4) . .
O12 Cu2 O38 91.7(4) . .
O9 Cu2 O38 91.6(4) . .
N10 Cu3 N9 80.5(4) . .
N10 Cu3 O15 162.7(4) . .
N9 Cu3 O15 84.5(4) . .
N10 Cu3 O18 84.4(4) . .
N9 Cu3 O18 160.0(4) . .
O15 Cu3 O18 107.9(4) . .
N10 Cu3 O34 104.9(5) . .
N9 Cu3 O34 109.0(4) . .
O15 Cu3 O34 88.2(4) . .
O18 Cu3 O34 87.5(4) . .
C7 N1 C1 133.7(11) . .
C7 N1 Cu1 112.6(9) . .
C1 N1 Cu1 113.4(8) . .
C9 N2 C2 129.4(13) . .
C9 N2 Cu1 114.7(10) . .
C2 N2 Cu1 115.5(8) . .
C15 N3 C11 117.9(9) . .
C15 N3 Rh1 122.9(7) . .
C11 N3 Rh1 119.0(7) . .
C22 N4 C26 119.7(11) . .
C22 N4 Rh2 121.5(8) . 7_566
C26 N4 Rh2 118.8(8) . 7_566
C53 N5 C47 130.7(11) . .
C53 N5 Cu2 113.9(8) . .
C47 N5 Cu2 115.2(8) . .
C55 N6 C48 130.0(11) . .
C55 N6 Cu2 115.1(8) . .
C48 N6 Cu2 114.9(9) . .
C57 N7 C61 119.9(10) . .
C57 N7 Rh3 121.1(8) . .
C61 N7 Rh3 118.7(8) . .
C72 N8 C68 118.6(10) . .
C72 N8 Rh4 120.8(8) . 7
C68 N8 Rh4 120.5(8) . 7
C93 N9 C99 129.2(12) . .
C93 N9 Cu3 116.7(8) . .
C99 N9 Cu3 113.8(9) . .
C101 N10 C94 128.4(12) . .
C101 N10 Cu3 115.8(9) . .
C94 N10 Cu3 115.8(7) . .
C107 N11 C103 118.2(11) . .
C107 N11 Rh5 119.1(8) . .
C103 N11 Rh5 121.4(8) . .
C118 N12 C114 117.8(13) . .
C118 N12 Rh6 122.1(10) . 7_665
C114 N12 Rh6 120.2(11) . 7_665
C7 O1 Rh1 110.7(8) . .
C8 O2 Rh1 114.2(8) . .
C8 O3 Cu1 109.6(9) . .
C9 O4 Rh2 112.0(8) . .
C10 O5 Rh2 114.2(9) . .
C10 O6 Cu1 111.4(8) . .
C53 O7 Rh3 111.7(8) . .
C54 O8 Rh3 113.2(8) . .
C54 O9 Cu2 109.0(7) . .
C55 O10 Rh4 112.9(8) . .
C56 O11 Rh4 114.3(7) . .
C56 O12 Cu2 112.3(7) . .
C99 O13 Rh5 112.1(8) . .
C100 O14 Rh5 112.0(10) . .
C100 O15 Cu3 110.6(9) . .
C101 O16 Rh6 112.0(9) . .
C102 O17 Rh6 114.0(9) . .
C102 O18 Cu3 111.0(7) . .
S6 O34 Cu3 133.9(9) . .
C145 O38 Cu2 125.5(9) . .
O21 S1 O20 112.6(7) . .
O21 S1 O19 114.8(9) . .
O20 S1 O19 116.1(9) . .
O21 S1 C139 104.3(9) . .
O20 S1 C139 102.3(8) . .
O19 S1 C139 104.8(8) . .
O23 S2 O22 118.5(11) . .
O23 S2 O24 113.3(14) . .
O22 S2 O24 112.3(9) . .
O23 S2 C140 101.7(11) . .
O22 S2 C140 106.4(7) . .
O24 S2 C140 102.3(9) . .
O27 S3 O25 117.6(14) . .
O27 S3 O26 116.7(12) . .
O25 S3 O26 109.2(12) . .
O27 S3 C141 103.6(13) . .
O25 S3 C141 110.2(16) . .
O26 S3 C141 97.2(12) . .
O29 S4 O28 118.0(16) . .
O29 S4 O30 108.0(15) . .
O28 S4 O30 118.0(17) . .
O29 S4 C142 106.3(16) . .
O28 S4 C142 103.7(15) . .
O30 S4 C142 100.4(16) . .
O31 S5 O33 121.6(14) . .
O31 S5 O32 113.4(10) . .
O33 S5 O32 107.5(12) . .
O31 S5 C143 111.1(12) . .
O33 S5 C143 106.9(19) . .
O32 S5 C143 92.1(15) . .
O34 S6 O35 111.3(15) . .
O34 S6 O36 118.1(15) . .
O35 S6 O36 113(2) . .
O34 S6 C144 108.3(14) . .
O35 S6 C144 101(2) . .
O36 S6 C144 102.4(19) . .
N1 C1 C2 119.3(12) . .
N1 C1 C6 123.9(10) . .
C2 C1 C6 116.7(11) . .
C3 C2 C1 123.5(13) . .
C3 C2 N2 126.7(12) . .
C1 C2 N2 109.8(11) . .
C2 C3 C4 119.4(13) . .
C3 C4 C5 121.4(15) . .
C6 C5 C4 120.0(14) . .
C5 C6 C1 118.8(11) . .
O1 C7 N1 127.6(12) . .
O1 C7 C8 120.6(11) . .
N1 C7 C8 111.7(10) . .
O3 C8 O2 124.8(13) . .
O3 C8 C7 120.1(11) . .
O2 C8 C7 114.9(11) . .
O4 C9 N2 130.3(13) . .
O4 C9 C10 118.3(10) . .
N2 C9 C10 111.4(12) . .
O5 C10 O6 125.4(13) . .
O5 C10 C9 116.5(12) . .
O6 C10 C9 117.9(10) . .
N3 C11 C12 123.2(10) . .
C13 C12 C11 117.1(11) . .
C14 C13 C12 117.3(10) . .
C14 C13 C16 122.3(10) . .
C12 C13 C16 120.2(10) . .
C15 C14 C13 120.8(10) . .
N3 C15 C14 123.6(10) . .
C21 C16 C17 117.9(11) . .
C21 C16 C13 119.3(9) . .
C17 C16 C13 122.7(10) . .
C18 C17 C16 120.1(11) . .
C17 C18 C19 123.2(11) . .
C18 C19 C20 116.3(10) . .
C18 C19 C24 124.2(10) . .
C20 C19 C24 119.4(9) . .
C21 C20 C19 121.1(10) . .
C20 C21 C16 121.3(11) . .
N4 C22 C23 123.8(11) . .
C24 C23 C22 118.0(10) . .
C25 C24 C23 117.3(10) . .
C25 C24 C19 120.8(10) . .
C23 C24 C19 121.9(9) . .
C24 C25 C26 120.2(11) . .
N4 C26 C25 120.9(12) . .
C28 C27 C31 107.3(13) . .
C28 C27 C32 129.2(14) . .
C31 C27 C32 123.1(12) . .
C28 C27 Rh1 71.1(7) . .
C31 C27 Rh1 70.8(7) . .
C32 C27 Rh1 128.2(8) . .
C29 C28 C27 110.8(13) . .
C29 C28 C33 124.7(12) . .
C27 C28 C33 124.5(13) . .
C29 C28 Rh1 70.4(7) . .
C27 C28 Rh1 70.3(7) . .
C33 C28 Rh1 124.4(8) . .
C28 C29 C30 106.4(12) . .
C28 C29 C34 129.2(14) . .
C30 C29 C34 124.4(15) . .
C28 C29 Rh1 71.3(7) . .
C30 C29 Rh1 69.9(7) . .
C34 C29 Rh1 122.7(8) . .
C31 C30 C29 109.1(14) . .
C31 C30 C35 124.8(16) . .
C29 C30 C35 125.9(15) . .
C31 C30 Rh1 71.4(8) . .
C29 C30 Rh1 70.3(8) . .
C35 C30 Rh1 120.6(10) . .
C30 C31 C27 106.4(13) . .
C30 C31 C36 125.0(16) . .
C27 C31 C36 128.6(14) . .
C30 C31 Rh1 69.5(8) . .
C27 C31 Rh1 69.4(7) . .
C36 C31 Rh1 124.6(8) . .
C38 C37 C41 104.8(12) . .
C38 C37 C42 128.0(13) . .
C41 C37 C42 127.0(14) . .
C38 C37 Rh2 71.6(7) . .
C41 C37 Rh2 69.3(7) . .
C42 C37 Rh2 127.3(11) . .
C39 C38 C37 111.6(14) . .
C39 C38 C43 125.3(15) . .
C37 C38 C43 123.0(12) . .
C39 C38 Rh2 71.3(8) . .
C37 C38 Rh2 69.7(8) . .
C43 C38 Rh2 124.7(9) . .
C38 C39 C40 107.4(14) . .
C38 C39 C44 128.9(19) . .
C40 C39 C44 123.6(16) . .
C38 C39 Rh2 71.0(8) . .
C40 C39 Rh2 70.0(9) . .
C44 C39 Rh2 126.3(10) . .
C41 C40 C39 106.9(13) . .
C41 C40 C45 127(2) . .
C39 C40 C45 125.6(18) . .
C41 C40 Rh2 69.5(8) . .
C39 C40 Rh2 70.1(9) . .
C45 C40 Rh2 125.7(10) . .
C40 C41 C37 109.1(15) . .
C40 C41 C46 128.0(17) . .
C37 C41 C46 122.7(16) . .
C40 C41 Rh2 72.1(9) . .
C37 C41 Rh2 69.8(7) . .
C46 C41 Rh2 120.5(11) . .
C52 C47 N5 126.5(12) . .
C52 C47 C48 119.7(12) . .
N5 C47 C48 113.8(10) . .
C49 C48 N6 126.8(13) . .
C49 C48 C47 119.4(11) . .
N6 C48 C47 113.5(11) . .
C50 C49 C48 119.8(14) . .
C49 C50 C51 121.2(13) . .
C50 C51 C52 120.9(12) . .
C47 C52 C51 118.9(13) . .
O7 C53 N5 126.7(11) . .
O7 C53 C54 120.6(11) . .
N5 C53 C54 112.7(11) . .
O9 C54 O8 122.9(11) . .
O9 C54 C53 120.8(11) . .
O8 C54 C53 116.3(11) . .
N6 C55 O10 129.6(11) . .
N6 C55 C56 113.0(11) . .
O10 C55 C56 117.3(12) . .
O11 C56 O12 128.0(11) . .
O11 C56 C55 116.5(11) . .
O12 C56 C55 115.5(11) . .
N7 C57 C58 122.4(11) . .
C59 C58 C57 120.0(11) . .
C58 C59 C60 116.5(10) . .
C58 C59 C62 121.3(10) . .
C60 C59 C62 121.8(9) . .
C59 C60 C61 122.6(10) . .
N7 C61 C60 118.4(11) . .
C67 C62 C63 114.2(10) . .
C67 C62 C59 121.0(10) . .
C63 C62 C59 124.5(10) . .
C64 C63 C62 123.6(12) . .
C63 C64 C65 122.0(12) . .
C66 C65 C64 116.2(10) . .
C66 C65 C70 120.0(10) . .
C64 C65 C70 123.8(10) . .
C65 C66 C67 119.8(12) . .
C62 C67 C66 124.0(12) . .
N8 C68 C69 122.2(11) . .
C68 C69 C70 120.8(11) . .
C71 C70 C69 115.7(9) . .
C71 C70 C65 123.2(9) . .
C69 C70 C65 121.0(10) . .
C70 C71 C72 121.3(10) . .
N8 C72 C71 121.2(11) . .
C77 C73 C74 108.7(15) . .
C77 C73 C78 124.8(15) . .
C74 C73 C78 126.3(16) . .
C77 C73 Rh3 72.5(9) . .
C74 C73 Rh3 72.8(9) . .
C78 C73 Rh3 124.7(11) . .
C75 C74 C73 109.1(15) . .
C75 C74 C79 120.9(16) . .
C73 C74 C79 129.0(17) . .
C75 C74 Rh3 68.8(9) . .
C73 C74 Rh3 68.8(8) . .
C79 C74 Rh3 120.2(11) . .
C74 C75 C76 108.7(14) . .
C74 C75 C80 128.1(17) . .
C76 C75 C80 123.2(17) . .
C74 C75 Rh3 73.8(9) . .
C76 C75 Rh3 70.2(8) . .
C80 C75 Rh3 122.7(12) . .
C81 C76 C77 128.6(17) . .
C81 C76 C75 127.1(18) . .
C77 C76 C75 104.2(15) . .
C81 C76 Rh3 126.1(15) . .
C77 C76 Rh3 71.2(9) . .
C75 C76 Rh3 69.1(9) . .
C73 C77 C76 108.8(13) . .
C73 C77 C82 131.3(18) . .
C76 C77 C82 119.8(19) . .
C73 C77 Rh3 69.8(8) . .
C76 C77 Rh3 68.9(9) . .
C82 C77 Rh3 123.6(12) . .
C84 C83 C87 108.0 . .
C84 C83 C88 126.0 . .
C87 C83 C88 126.0 . .
C84 C83 Rh4 69.4(2) . .
C87 C83 Rh4 70.9(2) . .
C88 C83 Rh4 125.4(2) . .
C85 C84 C83 108.0 . .
C85 C84 C89 126.0 . .
C83 C84 C89 126.0 . .
C85 C84 Rh4 69.9(3) . .
C83 C84 Rh4 71.5(3) . .
C89 C84 Rh4 124.2(2) . .
C84 C85 C86 108.0 . .
C84 C85 C90 126.0 . .
C86 C85 C90 126.0 . .
C84 C85 Rh4 70.7(2) . .
C86 C85 Rh4 71.1(2) . .
C90 C85 Rh4 123.8(2) . .
C87 C86 C85 108.0 . .
C87 C86 C91 126.0 . .
C85 C86 C91 126.0 . .
C87 C86 Rh4 71.5(3) . .
C85 C86 Rh4 69.5(2) . .
C91 C86 Rh4 124.7(2) . .
C86 C87 C83 108.0 . .
C86 C87 C92 126.0 . .
C83 C87 C92 126.0 . .
C86 C87 Rh4 69.6(3) . .
C83 C87 Rh4 70.3(2) . .
C92 C87 Rh4 125.6(2) . .
C130 C129 C133 108.0 . .
C130 C129 C134 126.0 . .
C133 C129 C134 126.0 . .
C130 C129 Rh6 71.1(3) . .
C133 C129 Rh6 71.0(3) . .
C134 C129 Rh6 123.5(3) . .
C131 C130 C129 108.0 . .
C131 C130 C135 126.0 . .
C129 C130 C135 126.0 . .
C131 C130 Rh6 71.2(3) . .
C129 C130 Rh6 70.8(2) . .
C135 C130 Rh6 123.7(3) . .
C130 C131 C132 108.0 . .
C130 C131 C136 126.0 . .
C132 C131 C136 126.0 . .
C130 C131 Rh6 70.8(3) . .
C132 C131 Rh6 70.9(3) . .
C136 C131 Rh6 123.9(2) . .
C131 C132 C133 108.0 . .
C131 C132 C137 126.0 . .
C133 C132 C137 126.0 . .
C131 C132 Rh6 71.0(3) . .
C133 C132 Rh6 70.7(3) . .
C137 C132 Rh6 123.8(3) . .
C132 C133 C129 108.0 . .
C132 C133 C138 126.0 . .
C129 C133 C138 126.0 . .
C132 C133 Rh6 71.2(3) . .
C129 C133 Rh6 70.8(3) . .
C138 C133 Rh6 123.6(3) . .
C84' C83' C87' 108.0 . .
C84' C83' C88' 126.0 . .
C87' C83' C88' 126.0 . .
C84' C83' Rh4 74.2(2) . .
C87' C83' Rh4 66.5(2) . .
C88' C83' Rh4 124.8(2) . .
C83' C84' C85' 108.0 . .
C83' C84' C89' 126.0 . .
C85' C84' C89' 126.0 . .
C83' C84' Rh4 67.9(2) . .
C85' C84' Rh4 69.6(3) . .
C89' C84' Rh4 128.1(2) . .
C84' C85' C86' 108.0 . .
C84' C85' C90' 126.0 . .
C86' C85' C90' 126.0 . .
C84' C85' Rh4 72.8(3) . .
C86' C85' Rh4 66.3(2) . .
C90' C85' Rh4 126.4(2) . .
C87' C86' C85' 108.0 . .
C87' C86' C91' 126.0 . .
C85' C86' C91' 126.0 . .
C87' C86' Rh4 68.8(2) . .
C85' C86' Rh4 74.8(2) . .
C91' C86' Rh4 122.0(2) . .
C86' C87' C83' 108.0 . .
C86' C87' C92' 126.0 . .
C83' C87' C92' 126.0 . .
C86' C87' Rh4 70.8(3) . .
C83' C87' Rh4 74.0(3) . .
C92' C87' Rh4 121.0(2) . .
C150 C146 C147 108.0 . .
C150 C146 C151 126.0 . .
C147 C146 C151 126.0 . .
C150 C146 Rh6 61.5(3) . .
C147 C146 Rh6 69.1(3) . .
C151 C146 Rh6 135.18(18) . .
C148 C147 C146 108.0 . .
C148 C147 C152 126.0 . .
C146 C147 C152 126.0 . .
C148 C147 Rh6 56.8(2) . .
C146 C147 Rh6 77.6(3) . .
C152 C147 Rh6 130.5(2) . .
C149 C148 C147 108.0 . .
C149 C148 C153 126.0 . .
C147 C148 C153 126.0 . .
C149 C148 Rh6 63.7(3) . .
C147 C148 Rh6 87.2(3) . .
C153 C148 Rh6 114.7(3) . .
C148 C149 C150 108.0 . .
C148 C149 C154 126.0 . .
C150 C149 C154 126.0 . .
C148 C149 Rh6 74.0(4) . .
C150 C149 Rh6 83.5(3) . .
C154 C149 Rh6 109.4(3) . .
C149 C150 C146 108.0 . .
C149 C150 C155 126.0 . .
C146 C150 C155 126.0 . .
C149 C150 Rh6 57.2(2) . .
C146 C150 Rh6 84.5(3) . .
C155 C150 Rh6 122.8(3) . .
N9 C93 C94 113.6(11) . .
N9 C93 C98 127.2(11) . .
C94 C93 C98 119.2(11) . .
C95 C94 C93 121.7(12) . .
C95 C94 N10 125.1(11) . .
C93 C94 N10 113.2(11) . .
C94 C95 C96 117.7(11) . .
C97 C96 C95 122.2(12) . .
C96 C97 C98 118.9(13) . .
C97 C98 C93 120.4(11) . .
O13 C99 N9 128.8(12) . .
O13 C99 C100 120.0(12) . .
N9 C99 C100 111.0(13) . .
O15 C100 O14 123.7(14) . .
O15 C100 C99 120.0(12) . .
O14 C100 C99 116.3(14) . .
O16 C101 N10 131.8(14) . .
O16 C101 C102 117.2(11) . .
N10 C101 C102 111.0(12) . .
O17 C102 O18 127.1(12) . .
O17 C102 C101 116.2(13) . .
O18 C102 C101 116.6(10) . .
N11 C103 C104 122.6(13) . .
C103 C104 C105 120.1(12) . .
C106 C105 C104 114.2(12) . .
C106 C105 C108 122.9(12) . .
C104 C105 C108 122.8(11) . .
C107 C106 C105 121.8(13) . .
N11 C107 C106 122.7(12) . .
C113 C108 C109 114.4(11) . .
C113 C108 C105 124.9(11) . .
C109 C108 C105 120.6(10) . .
C110 C109 C108 121.1(11) . .
C109 C110 C111 124.6(13) . .
C110 C111 C112 116.0(12) . .
C110 C111 C116 121.3(12) . .
C112 C111 C116 122.7(10) . .
C113 C112 C111 121.5(11) . .
C112 C113 C108 122.3(12) . .
C115 C114 N12 123.2(15) . .
C114 C115 C116 119.8(12) . .
C117 C116 C115 116.3(13) . .
C117 C116 C111 122.3(13) . .
C115 C116 C111 121.3(10) . .
C116 C117 C118 118.8(14) . .
N12 C118 C117 123.9(12) . .
C123 C119 C120 103(2) . .
C123 C119 C124 130.1(18) . .
C120 C119 C124 126.8(19) . .
C123 C119 Rh5 69.2(11) . .
C120 C119 Rh5 69.1(12) . .
C124 C119 Rh5 128.8(12) . .
C121 C120 C119 112.1(18) . .
C121 C120 C125 124(2) . .
C119 C120 C125 124(2) . .
C121 C120 Rh5 70.2(12) . .
C119 C120 Rh5 71.9(11) . .
C125 C120 Rh5 121.4(11) . .
C120 C121 C122 108.3(16) . .
C120 C121 C126 132(2) . .
C122 C121 C126 120(2) . .
C120 C121 Rh5 74.8(11) . .
C122 C121 Rh5 71.2(9) . .
C126 C121 Rh5 123.8(14) . .
C123 C122 C121 106.4(18) . .
C123 C122 C127 123(2) . .
C121 C122 C127 129.7(18) . .
C123 C122 Rh5 72.1(10) . .
C121 C122 Rh5 68.0(9) . .
C127 C122 Rh5 118.5(14) . .
C122 C123 C119 110.1(18) . .
C122 C123 C128 124.3(19) . .
C119 C123 C128 125.5(19) . .
C122 C123 Rh5 71.3(10) . .
C119 C123 Rh5 71.9(9) . .
C128 C123 Rh5 123.2(12) . .
F3 C139 F1 111.6(18) . .
F3 C139 F2 104.3(15) . .
F1 C139 F2 107.5(15) . .
F3 C139 S1 111.3(13) . .
F1 C139 S1 111.7(12) . .
F2 C139 S1 110.2(14) . .
F6 C140 F4 104.3(14) . .
F6 C140 F5 102.0(14) . .
F4 C140 F5 102.5(12) . .
F6 C140 S2 113.3(11) . .
F4 C140 S2 118.0(11) . .
F5 C140 S2 114.9(13) . .
F8 C141 F9 105(2) . .
F8 C141 F7 106(2) . .
F9 C141 F7 113(2) . .
F8 C141 S3 119.9(16) . .
F9 C141 S3 99.4(19) . .
F7 C141 S3 113.0(18) . .
F10 C142 F12 103(3) . .
F10 C142 F11 103(3) . .
F12 C142 F11 106(3) . .
F10 C142 S4 114(3) . .
F12 C142 S4 121(3) . .
F11 C142 S4 107(2) . .
F14 C143 F15 104(2) . .
F14 C143 F13 113(2) . .
F15 C143 F13 104(2) . .
F14 C143 S5 109(2) . .
F15 C143 S5 111(2) . .
F13 C143 S5 115.5(19) . .
F16 C144 F17 103.4(18) . .
F16 C144 F18 103.4(17) . .
F17 C144 F18 102.2(17) . .
F16 C144 S6 122(3) . .
F17 C144 S6 114(3) . .
F18 C144 S6 109(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C30 2.115(14) .
Rh1 O2 2.115(8) .
Rh1 N3 2.119(9) .
Rh1 C29 2.120(12) .
Rh1 C27 2.121(12) .
Rh1 C28 2.131(11) .
Rh1 C31 2.141(13) .
Rh1 O1 2.145(8) .
Rh2 C41 2.097(13) .
Rh2 C37 2.105(13) .
Rh2 O4 2.126(8) .
Rh2 C38 2.129(13) .
Rh2 C40 2.131(15) .
Rh2 C39 2.133(14) .
Rh2 N4 2.135(10) 7_566
Rh2 O5 2.139(9) .
Rh3 C75 2.116(15) .
Rh3 N7 2.125(9) .
Rh3 C73 2.127(15) .
Rh3 O7 2.128(9) .
Rh3 C76 2.131(16) .
Rh3 C77 2.162(14) .
Rh3 O8 2.171(9) .
Rh3 C74 2.181(14) .
Rh4 C87' 2.043(6) .
Rh4 C86' 2.071(7) .
Rh4 C85 2.114(7) .
Rh4 N8 2.124(10) 7
Rh4 C84 2.125(7) .
Rh4 O10 2.132(9) .
Rh4 C86 2.136(7) .
Rh4 C83' 2.142(7) .
Rh4 O11 2.145(8) .
Rh4 C83 2.154(7) .
Rh4 C87 2.161(7) .
Rh4 C85' 2.183(7) .
Rh5 C121 2.087(15) .
Rh5 O13 2.094(8) .
Rh5 O14 2.126(11) .
Rh5 C122 2.130(15) .
Rh5 N11 2.137(10) .
Rh5 C120 2.140(19) .
Rh5 C123 2.140(15) .
Rh5 C119 2.18(2) .
Rh6 C149 1.889(7) .
Rh6 C148 2.026(8) .
Rh6 C129 2.098(8) .
Rh6 C133 2.100(8) .
Rh6 C130 2.102(9) .
Rh6 C132 2.106(9) .
Rh6 C131 2.107(7) .
Rh6 O17 2.118(10) .
Rh6 N12 2.121(12) 7_665
Rh6 O16 2.127(9) .
Rh6 C150 2.232(9) .
Rh6 C147 2.418(9) .
Cu1 N2 1.917(12) .
Cu1 N1 1.927(10) .
Cu1 O3 1.956(10) .
Cu1 O6 1.982(8) .
Cu1 O37 2.314(13) .
Cu2 N5 1.943(10) .
Cu2 N6 1.953(9) .
Cu2 O12 1.988(8) .
Cu2 O9 2.023(8) .
Cu2 O38 2.262(9) .
Cu3 N10 1.923(10) .
Cu3 N9 1.929(11) .
Cu3 O15 1.983(9) .
Cu3 O18 1.988(9) .
Cu3 O34 2.229(10) .
N1 C7 1.327(15) .
N1 C1 1.349(16) .
N2 C9 1.307(15) .
N2 C2 1.427(16) .
N3 C15 1.323(15) .
N3 C11 1.324(14) .
N4 C22 1.288(15) .
N4 C26 1.327(16) .
N4 Rh2 2.135(10) 7_566
N5 C53 1.295(16) .
N5 C47 1.406(15) .
N6 C55 1.257(16) .
N6 C48 1.409(15) .
N7 C57 1.345(15) .
N7 C61 1.370(16) .
N8 C72 1.324(15) .
N8 C68 1.353(15) .
N8 Rh4 2.124(10) 7
N9 C93 1.365(15) .
N9 C99 1.371(17) .
N10 C101 1.293(16) .
N10 C94 1.398(15) .
N11 C107 1.303(16) .
N11 C103 1.323(17) .
N12 C118 1.301(19) .
N12 C114 1.359(16) .
N12 Rh6 2.121(12) 7_665
O1 C7 1.271(13) .
O2 C8 1.288(15) .
O3 C8 1.256(14) .
O4 C9 1.261(15) .
O5 C10 1.217(14) .
O6 C10 1.238(15) .
O7 C53 1.267(14) .
O8 C54 1.253(15) .
O9 C54 1.236(14) .
O10 C55 1.269(15) .
O11 C56 1.234(15) .
O12 C56 1.265(15) .
O13 C99 1.255(16) .
O14 C100 1.280(16) .
O15 C100 1.279(18) .
O16 C101 1.272(15) .
O17 C102 1.242(15) .
O18 C102 1.272(16) .
O19 S1 1.439(12) .
O20 S1 1.438(12) .
O21 S1 1.432(13) .
O22 S2 1.378(10) .
O23 S2 1.345(18) .
O24 S2 1.409(17) .
O25 S3 1.414(18) .
O26 S3 1.476(17) .
O27 S3 1.366(14) .
O28 S4 1.45(2) .
O29 S4 1.450(18) .
O30 S4 1.52(2) .
O31 S5 1.386(10) .
O32 S5 1.493(13) .
O33 S5 1.410(15) .
O34 S6 1.282(14) .
O35 S6 1.35(4) .
O36 S6 1.49(3) .
O38 C145 1.433(18) .
S1 C139 1.786(18) .
S2 C140 1.706(18) .
S3 C141 1.75(2) .
S4 C142 1.71(3) .
S5 C143 1.63(3) .
S6 C144 1.762(17) .
F1 C139 1.293(18) .
F2 C139 1.38(2) .
F3 C139 1.27(2) .
F4 C140 1.332(14) .
F5 C140 1.335(15) .
F6 C140 1.325(16) .
F7 C141 1.35(3) .
F8 C141 1.18(2) .
F9 C141 1.31(3) .
F10 C142 1.30(3) .
F11 C142 1.50(4) .
F12 C142 1.31(4) .
F13 C143 1.34(3) .
F14 C143 1.27(3) .
F15 C143 1.33(3) .
F16 C144 1.346(18) .
F17 C144 1.352(19) .
F18 C144 1.369(18) .
C1 C2 1.360(16) .
C1 C6 1.476(18) .
C2 C3 1.334(19) .
C3 C4 1.366(19) .
C4 C5 1.374(19) .
C5 C6 1.357(19) .
C7 C8 1.516(19) .
C9 C10 1.566(19) .
C11 C12 1.420(16) .
C12 C13 1.406(16) .
C13 C14 1.388(15) .
C13 C16 1.491(15) .
C14 C15 1.345(16) .
C16 C21 1.390(15) .
C16 C17 1.408(16) .
C17 C18 1.365(17) .
C18 C19 1.387(16) .
C19 C20 1.415(16) .
C19 C24 1.466(15) .
C20 C21 1.379(17) .
C22 C23 1.405(16) .
C23 C24 1.392(15) .
C24 C25 1.383(16) .
C25 C26 1.401(17) .
C27 C28 1.405(17) .
C27 C31 1.45(2) .
C27 C32 1.509(19) .
C28 C29 1.40(2) .
C28 C33 1.486(19) .
C29 C30 1.44(2) .
C29 C34 1.530(18) .
C30 C31 1.43(2) .
C30 C35 1.54(2) .
C31 C36 1.48(2) .
C37 C38 1.401(19) .
C37 C41 1.47(2) .
C37 C42 1.493(19) .
C38 C39 1.378(19) .
C38 C43 1.48(2) .
C39 C40 1.46(3) .
C39 C44 1.48(2) .
C40 C41 1.39(2) .
C40 C45 1.51(2) .
C41 C46 1.54(2) .
C47 C52 1.381(16) .
C47 C48 1.433(18) .
C48 C49 1.392(18) .
C49 C50 1.363(19) .
C50 C51 1.37(2) .
C51 C52 1.402(18) .
C53 C54 1.507(16) .
C55 C56 1.584(16) .
C57 C58 1.401(16) .
C58 C59 1.385(15) .
C59 C60 1.404(15) .
C59 C62 1.470(14) .
C60 C61 1.408(16) .
C62 C67 1.374(17) .
C62 C63 1.392(16) .
C63 C64 1.324(19) .
C64 C65 1.409(16) .
C65 C66 1.380(16) .
C65 C70 1.477(14) .
C66 C67 1.385(18) .
C68 C69 1.362(16) .
C69 C70 1.403(15) .
C70 C71 1.375(15) .
C71 C72 1.401(15) .
C73 C77 1.39(2) .
C73 C74 1.42(2) .
C73 C78 1.50(2) .
C74 C75 1.38(2) .
C74 C79 1.50(2) .
C75 C76 1.48(2) .
C75 C80 1.53(2) .
C76 C81 1.42(3) .
C76 C77 1.46(2) .
C77 C82 1.57(2) .
C83 C84 1.4322 .
C83 C87 1.4323 .
C83 C88 1.5224 .
C84 C85 1.4321 .
C84 C89 1.5227 .
C85 C86 1.4322 .
C85 C90 1.5224 .
C86 C87 1.4319 .
C86 C91 1.5226 .
C87 C92 1.5226 .
C129 C130 1.3723 .
C129 C133 1.3727 .
C129 C134 1.4582 .
C130 C131 1.3720 .
C130 C135 1.4585 .
C131 C132 1.3721 .
C131 C136 1.4583 .
C132 C133 1.3726 .
C132 C137 1.4589 .
C133 C138 1.4583 .
C83' C84' 1.4199 .
C83' C87' 1.4204 .
C83' C88' 1.5093 .
C84' C85' 1.4201 .
C84' C89' 1.5095 .
C85' C86' 1.4201 .
C85' C90' 1.5095 .
C86' C87' 1.4200 .
C86' C91' 1.5091 .
C87' C92' 1.5095 .
C146 C150 1.4214 .
C146 C147 1.4218 .
C146 C151 1.5108 .
C147 C148 1.4212 .
C147 C152 1.5105 .
C148 C149 1.4209 .
C148 C153 1.5112 .
C149 C150 1.4211 .
C149 C154 1.5115 .
C150 C155 1.5106 .
C93 C94 1.391(17) .
C93 C98 1.408(18) .
C94 C95 1.389(16) .
C95 C96 1.414(18) .
C96 C97 1.380(19) .
C97 C98 1.397(18) .
C99 C100 1.49(2) .
C101 C102 1.593(19) .
C103 C104 1.363(19) .
C104 C105 1.415(17) .
C105 C106 1.368(16) .
C105 C108 1.458(17) .
C106 C107 1.361(18) .
C108 C113 1.418(16) .
C108 C109 1.444(18) .
C109 C110 1.301(18) .
C110 C111 1.389(16) .
C111 C112 1.390(18) .
C111 C116 1.490(19) .
C112 C113 1.352(19) .
C114 C115 1.321(19) .
C115 C116 1.442(19) .
C116 C117 1.375(16) .
C117 C118 1.39(2) .
C119 C123 1.44(3) .
C119 C120 1.44(3) .
C119 C124 1.46(3) .
C120 C121 1.27(3) .
C120 C125 1.54(3) .
C121 C122 1.47(3) .
C121 C126 1.59(3) .
C122 C123 1.34(2) .
C122 C127 1.54(3) .
C123 C128 1.54(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 0.176 0.750 -0.074 3024.7 663.8
2 0.250 0.250 0.000 203.2 19.9
3 0.676 0.250 -0.074 3024.7 663.8
4 0.750 0.750 0.000 203.2 19.9
5 0.250 0.750 0.500 203.2 19.3
6 0.750 0.250 0.500 203.2 19.3
