#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:54:40 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/98/7059801.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_7059801
loop_
_publ_author_name
'Yu, Wei-Bin'
'Qiu, Feng-Yi'
'Xin, Zhi-Feng'
'Sun, Po'
_publ_section_title
;
 Hydrophobicity controls guest uptake in Rh8 metallacages
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14075
_journal_page_last               14081
_journal_paper_doi               10.1039/D0NJ02529A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C204 H182 Cl8 F24 N8 O40 Rh8 S8'
_chemical_formula_sum            'C204 H182 Cl8 F24 N8 O40 Rh8 S8'
_chemical_formula_weight         5204.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-10-30 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                96.150(5)
_cell_angle_beta                 102.186(5)
_cell_angle_gamma                99.661(5)
_cell_formula_units_Z            1
_cell_length_a                   16.8448(18)
_cell_length_b                   18.457(2)
_cell_length_c                   25.850(3)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      57.14
_cell_measurement_theta_min      3.12
_cell_volume                     7659.2(15)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            74737
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.397
_diffrn_reflns_theta_min         2.811
_exptl_absorpt_coefficient_mu    3.437
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       block
_exptl_crystal_F_000             2622
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.180
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1370
_refine_ls_number_reflns         29485
_refine_ls_number_restraints     4095
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1765
_refine_ls_R_factor_gt           0.1288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+110.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2590
_refine_ls_wR_factor_ref         0.2886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18737
_reflns_number_total             29485
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02529a2.cif
_cod_data_source_block           cage
_cod_depositor_comments
;Adding full bibliography for 7059801.cif.

 Adding full bibliography for 7059801.cif.
;
_cod_original_cell_volume        7659.5(15)
_cod_database_code               7059801
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.577
_shelx_estimated_absorpt_t_max   0.645
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.16705(4) -0.13274(4) 0.43110(4) 0.0540(2) Uani 1 1 d . U . . .
Rh2 Rh -0.13718(8) 0.30229(7) 0.17846(4) 0.0961(4) Uani 1 1 d . U . . .
Rh3 Rh 0.43607(5) 1.07575(4) 0.69564(3) 0.04823(19) Uani 1 1 d . U . . .
Rh4 Rh 0.74645(8) 0.63198(7) 0.95490(4) 0.0913(4) Uani 1 1 d . U . . .
Cl1 Cl 0.0824(4) 0.1718(2) 0.1231(2) 0.1268(17) Uani 1 1 d . U . . .
Cl2 Cl 0.0301(3) 0.4990(2) 0.09650(18) 0.1038(12) Uani 1 1 d . U . . .
Cl3 Cl 0.52151(14) 1.11679(15) 0.52114(10) 0.0524(5) Uani 1 1 d . U . . .
Cl4 Cl 0.7467(2) 1.0772(3) 0.74080(13) 0.0982(12) Uani 1 1 d . U . . .
S1S S 0.5286(7) 0.1971(8) 0.1679(5) 0.262(4) Uani 1 1 d . U . . .
S2S S 0.9704(3) 0.0973(3) 0.3437(2) 0.1254(15) Uani 1 1 d . U . . .
S3S S 1.1031(10) 0.4045(12) 0.6202(8) 0.384(7) Uani 1 1 d D U . . .
S4S S 0.6701(7) 0.3068(6) 0.6854(5) 0.239(3) Uani 1 1 d D U . . .
F1S F 0.4127(14) 0.0912(14) 0.1154(9) 0.297(5) Uani 1 1 d D U . . .
F2S F 0.3828(14) 0.1903(14) 0.1504(8) 0.289(5) Uani 1 1 d D U . . .
F3S F 0.4084(13) 0.1065(13) 0.2034(9) 0.290(5) Uani 1 1 d D U . . .
F4S F 1.0087(9) 0.0993(8) 0.2528(6) 0.178(3) Uani 1 1 d . U . . .
F5S F 0.9267(9) -0.0027(8) 0.2665(6) 0.183(4) Uani 1 1 d . U . . .
F6S F 1.0685(9) 0.0327(8) 0.2985(6) 0.168(3) Uani 1 1 d . U . . .
F7S F 1.2260(16) 0.3459(17) 0.6628(13) 0.400(7) Uani 1 1 d D U . . .
F8S F 1.1315(16) 0.3510(18) 0.7150(11) 0.397(7) Uani 1 1 d D U . . .
F9S F 1.2218(16) 0.4544(16) 0.7005(12) 0.406(7) Uani 1 1 d D U . . .
F10S F 0.7317(11) 0.4074(10) 0.6376(8) 0.254(4) Uani 1 1 d D U . . .
F11S F 0.6274(12) 0.2956(9) 0.5891(7) 0.246(4) Uani 1 1 d D U . . .
F12S F 0.5946(9) 0.3941(8) 0.6313(6) 0.197(3) Uani 1 1 d D U . . .
O1 O -0.0464(6) 0.2486(5) 0.1539(4) 0.0918(16) Uani 1 1 d . U . . .
O2 O -0.0695(6) 0.3835(5) 0.1418(4) 0.0918(16) Uani 1 1 d . U . . .
O1S O 0.5794(16) 0.1408(16) 0.1807(10) 0.272(5) Uani 1 1 d . U . . .
O3 O 0.1791(6) 0.2860(5) 0.0758(4) 0.0902(19) Uani 1 1 d . U . . .
O2S O 0.5342(15) 0.2347(15) 0.1245(10) 0.270(5) Uani 1 1 d . U . . .
O4 O 0.1579(6) 0.4209(5) 0.0634(3) 0.0832(19) Uani 1 1 d . U . . .
O3S O 0.5540(16) 0.2446(16) 0.2155(10) 0.272(5) Uani 1 1 d . U . . .
O5 O 0.7046(3) 1.1347(3) 0.5511(3) 0.0433(12) Uani 1 1 d . U . . .
O4S O 1.0434(10) 0.1596(9) 0.3653(7) 0.167(4) Uani 1 1 d . U . . .
O6 O 0.7969(4) 1.1092(4) 0.6402(3) 0.0526(14) Uani 1 1 d . U . . .
O5S O 0.9023(9) 0.1259(9) 0.3244(7) 0.163(4) Uani 1 1 d . U . . .
O7 O 0.4719(4) 1.0993(3) 0.6243(3) 0.0464(11) Uani 1 1 d . U . . .
O6S O 0.9700(9) 0.0427(8) 0.3763(6) 0.146(3) Uani 1 1 d . U . . .
O8 O 0.5659(4) 1.0779(4) 0.7151(3) 0.0543(12) Uani 1 1 d . U . . .
O7S O 1.146(2) 0.460(2) 0.5948(15) 0.389(7) Uani 1 1 d D U . . .
O8S O 1.089(2) 0.314(2) 0.5937(15) 0.393(7) Uani 1 1 d D U . . .
O9S O 1.0199(19) 0.409(2) 0.6277(16) 0.393(7) Uani 1 1 d D U . . .
O10S O 0.7368(15) 0.2666(12) 0.6726(10) 0.244(4) Uani 1 1 d D U . . .
O11S O 0.5765(15) 0.2666(12) 0.6640(10) 0.249(5) Uani 1 1 d D U . . .
O12S O 0.7053(14) 0.3918(12) 0.7210(9) 0.241(4) Uani 1 1 d D U . . .
N1 N 0.2043(5) -0.0171(4) 0.4587(3) 0.0489(18) Uani 1 1 d . U . . .
N2 N -0.0419(7) 0.3456(6) 0.2488(5) 0.087(3) Uani 1 1 d . U . . .
N3 N 0.4231(5) 0.9626(4) 0.6625(3) 0.0522(18) Uani 1 1 d . U . . .
N4 N 0.6839(9) 0.5939(7) 0.8759(5) 0.100(4) Uani 1 1 d . U . . .
C1 C -0.0117(10) 0.3632(8) 0.1251(6) 0.0858(19) Uani 1 1 d . U . . .
C2 C 0.0428(9) 0.4087(8) 0.1031(5) 0.0849(18) Uani 1 1 d . U . . .
C1S C 0.4354(18) 0.1403(16) 0.1636(10) 0.274(5) Uani 1 1 d D U . . .
C3 C 0.1060(10) 0.3827(8) 0.0841(5) 0.0844(19) Uani 1 1 d . U . . .
C2S C 0.9904(17) 0.0518(15) 0.2938(11) 0.155(3) Uani 1 1 d . U . . .
C4 C 0.1188(10) 0.3063(8) 0.0924(6) 0.0864(19) Uani 1 1 d . U . . .
C3S C 1.1711(16) 0.3857(16) 0.6802(11) 0.392(7) Uani 1 1 d D U . . .
C5 C 0.0663(10) 0.2601(8) 0.1164(5) 0.0861(18) Uani 1 1 d . U . . .
C4S C 0.6576(11) 0.3581(10) 0.6254(9) 0.236(4) Uani 1 1 d D U . . .
C6 C 0.0030(10) 0.2847(8) 0.1328(5) 0.0852(18) Uani 1 1 d . U . . .
C7 C 0.5476(5) 1.0996(5) 0.6261(4) 0.0403(13) Uani 1 1 d . U . . .
C8 C 0.5829(5) 1.1106(5) 0.5814(4) 0.0423(14) Uani 1 1 d . U . . .
C9 C 0.6689(5) 1.1185(5) 0.5875(4) 0.0405(14) Uani 1 1 d . U . . .
C10 C 0.7222(5) 1.1068(5) 0.6397(4) 0.0449(14) Uani 1 1 d . U . . .
C11 C 0.6859(6) 1.0918(5) 0.6816(4) 0.0472(14) Uani 1 1 d . U . . .
C12 C 0.6022(6) 1.0887(5) 0.6773(4) 0.0450(14) Uani 1 1 d . U . . .
C13 C -0.0289(9) 0.4166(8) 0.2699(6) 0.083(2) Uani 1 1 d . U . . .
H13 H -0.064594 0.447131 0.254312 0.100 Uiso 1 1 calc R U . . .
C14 C 0.0360(8) 0.4480(7) 0.3146(5) 0.076(2) Uani 1 1 d . U . . .
H14 H 0.045786 0.499495 0.327884 0.091 Uiso 1 1 calc R U . . .
C15 C 0.0851(8) 0.4030(6) 0.3388(5) 0.0701(18) Uani 1 1 d . U . . .
C16 C 0.0695(8) 0.3304(7) 0.3173(5) 0.077(2) Uani 1 1 d . U . . .
H16 H 0.102755 0.297794 0.332584 0.092 Uiso 1 1 calc R U . . .
C17 C 0.0044(9) 0.3037(7) 0.2727(5) 0.081(2) Uani 1 1 d . U . . .
H17 H -0.006760 0.252244 0.258967 0.098 Uiso 1 1 calc R U . . .
C18 C 0.1540(8) 0.4337(6) 0.3882(5) 0.0691(17) Uani 1 1 d . U . . .
C19 C 0.1444(7) 0.4874(6) 0.4270(5) 0.0644(17) Uani 1 1 d . U . . .
H19 H 0.096816 0.509409 0.420904 0.077 Uiso 1 1 calc R U . . .
C20 C 0.2010(7) 0.5081(6) 0.4725(5) 0.0644(17) Uani 1 1 d . U . . .
H20 H 0.191572 0.543195 0.499102 0.077 Uiso 1 1 calc R U . . .
C21 C 0.2757(7) 0.4800(6) 0.4833(5) 0.0621(15) Uani 1 1 d . U . . .
C22 C 0.2861(7) 0.4312(6) 0.4422(5) 0.0634(16) Uani 1 1 d . U . . .
H22 H 0.336388 0.413080 0.446699 0.076 Uiso 1 1 calc R U . . .
C23 C 0.2292(8) 0.4080(6) 0.3964(5) 0.0680(18) Uani 1 1 d . U . . .
H23 H 0.239367 0.374178 0.369273 0.082 Uiso 1 1 calc R U . . .
C24 C 0.3358(7) 0.5015(5) 0.5365(5) 0.0611(14) Uani 1 1 d . U . . .
C25 C 0.3665(7) 0.4505(5) 0.5632(5) 0.0636(14) Uani 1 1 d D U . . .
C26 C 0.3386(7) 0.3693(5) 0.5462(5) 0.0620(15) Uani 1 1 d D U . . .
C27 C 0.2566(7) 0.3368(5) 0.5364(5) 0.0614(15) Uani 1 1 d . U . . .
H27 H 0.217245 0.366628 0.541409 0.074 Uiso 1 1 calc R U . . .
C28 C 0.2859(6) 0.2162(5) 0.5144(5) 0.0560(16) Uani 1 1 d . U . . .
C29 C 0.2300(7) 0.2615(5) 0.5195(5) 0.0583(16) Uani 1 1 d . U . . .
H29 H 0.172504 0.240672 0.511218 0.070 Uiso 1 1 calc R U . . .
C30 C 0.3692(7) 0.2472(5) 0.5266(5) 0.0597(17) Uani 1 1 d . U . . .
H30 H 0.408560 0.216345 0.524610 0.072 Uiso 1 1 calc R U . . .
C31 C 0.3959(7) 0.3236(5) 0.5419(5) 0.0646(16) Uani 1 1 d . U . . .
H31 H 0.453303 0.344683 0.549461 0.078 Uiso 1 1 calc R U . . .
C32 C 0.2578(6) 0.1347(5) 0.4957(4) 0.0532(16) Uani 1 1 d . U . . .
C33 C 0.1855(6) 0.1069(5) 0.4554(4) 0.0538(17) Uani 1 1 d . U . . .
H33 H 0.154001 0.140072 0.439127 0.065 Uiso 1 1 calc R U . . .
C34 C 0.1607(6) 0.0319(5) 0.4398(5) 0.0585(18) Uani 1 1 d . U . . .
H34 H 0.109782 0.013940 0.414063 0.070 Uiso 1 1 calc R U . . .
C35 C 0.2743(6) 0.0091(5) 0.4956(5) 0.0551(19) Uani 1 1 d . U . . .
H35 H 0.306456 -0.025051 0.509554 0.066 Uiso 1 1 calc R U . . .
C36 C 0.3022(6) 0.0838(5) 0.5144(5) 0.0538(17) Uani 1 1 d . U . . .
H36 H 0.352754 0.099889 0.540714 0.065 Uiso 1 1 calc R U . . .
C37 C 0.4304(8) 0.4713(6) 0.6139(5) 0.0676(16) Uani 1 1 d . U . . .
C38 C 0.4984(8) 0.5309(6) 0.6237(5) 0.0713(17) Uani 1 1 d . U . . .
H38 H 0.508121 0.556851 0.595110 0.086 Uiso 1 1 calc R U . . .
C39 C 0.5506(9) 0.5522(7) 0.6728(5) 0.0803(19) Uani 1 1 d . U . . .
H39 H 0.597023 0.591547 0.677729 0.096 Uiso 1 1 calc R U . . .
C40 C 0.5364(9) 0.5164(7) 0.7169(6) 0.0829(19) Uani 1 1 d . U . . .
C41 C 0.4681(9) 0.4564(7) 0.7062(6) 0.0805(19) Uani 1 1 d . U . . .
H41 H 0.457932 0.430224 0.734642 0.097 Uiso 1 1 calc R U . . .
C42 C 0.4177(8) 0.4352(6) 0.6582(5) 0.0720(17) Uani 1 1 d . U . . .
H42 H 0.372094 0.395085 0.653286 0.086 Uiso 1 1 calc R U . . .
C43 C 0.5888(9) 0.5426(7) 0.7708(6) 0.084(2) Uani 1 1 d . U . . .
C44 C 0.6100(10) 0.6175(7) 0.7906(6) 0.090(2) Uani 1 1 d . U . . .
H44 H 0.592732 0.652572 0.768489 0.109 Uiso 1 1 calc R U . . .
C45 C 0.6571(10) 0.6424(8) 0.8435(6) 0.095(2) Uani 1 1 d . U . . .
H45 H 0.670275 0.694073 0.856706 0.115 Uiso 1 1 calc R U . . .
C46 C 0.6631(10) 0.5211(8) 0.8558(6) 0.091(2) Uani 1 1 d . U . . .
H46 H 0.682489 0.486535 0.877652 0.110 Uiso 1 1 calc R U . . .
C47 C 0.6169(10) 0.4955(8) 0.8071(6) 0.091(2) Uani 1 1 d . U . . .
H47 H 0.602132 0.443299 0.796204 0.109 Uiso 1 1 calc R U . . .
C48 C 0.3509(7) 0.5804(5) 0.5568(5) 0.0603(15) Uani 1 1 d . U . . .
C49 C 0.3771(7) 0.6349(5) 0.5274(5) 0.0612(16) Uani 1 1 d . U . . .
H49 H 0.383980 0.621122 0.492348 0.073 Uiso 1 1 calc R U . . .
C50 C 0.3930(7) 0.7091(5) 0.5494(5) 0.0587(16) Uani 1 1 d . U . . .
H50 H 0.411981 0.745391 0.529015 0.070 Uiso 1 1 calc R U . . .
C51 C 0.3826(7) 0.7328(5) 0.5996(4) 0.0563(16) Uani 1 1 d . U . . .
C52 C 0.3556(7) 0.6792(5) 0.6291(5) 0.0591(16) Uani 1 1 d . U . . .
H52 H 0.347934 0.693872 0.663764 0.071 Uiso 1 1 calc R U . . .
C53 C 0.3401(7) 0.6053(5) 0.6086(5) 0.0607(16) Uani 1 1 d . U . . .
H53 H 0.321521 0.569599 0.629504 0.073 Uiso 1 1 calc R U . . .
C54 C 0.3979(7) 0.8126(5) 0.6223(4) 0.0548(16) Uani 1 1 d . U . . .
C55 C 0.3825(7) 0.8665(5) 0.5899(4) 0.0562(17) Uani 1 1 d . U . . .
H55 H 0.362531 0.851973 0.552346 0.067 Uiso 1 1 calc R U . . .
C56 C 0.3954(6) 0.9386(5) 0.6104(4) 0.0535(17) Uani 1 1 d . U . . .
H56 H 0.384233 0.973674 0.586889 0.064 Uiso 1 1 calc R U . . .
C57 C 0.4272(7) 0.8376(5) 0.6758(4) 0.0560(17) Uani 1 1 d . U . . .
H57 H 0.438224 0.802848 0.699680 0.067 Uiso 1 1 calc R U . . .
C58 C 0.4412(7) 0.9122(5) 0.6959(4) 0.0572(17) Uani 1 1 d . U . . .
H58 H 0.463536 0.928472 0.733040 0.069 Uiso 1 1 calc R U . . .
C59 C -0.2590(10) 0.3089(10) 0.1410(7) 0.105(2) Uani 1 1 d . U . . .
C60 C -0.2469(10) 0.3232(10) 0.1998(7) 0.103(2) Uani 1 1 d . U . . .
C61 C -0.2317(10) 0.2535(9) 0.2159(6) 0.100(2) Uani 1 1 d . U . . .
C62 C -0.2299(10) 0.2036(9) 0.1677(7) 0.102(2) Uani 1 1 d . U . . .
C63 C -0.2465(10) 0.2424(10) 0.1234(7) 0.104(2) Uani 1 1 d . U . . .
C64 C -0.2789(11) 0.3682(10) 0.1081(7) 0.122(3) Uani 1 1 d . U . . .
H64A H -0.240199 0.375613 0.084747 0.182 Uiso 1 1 calc R U . . .
H64B H -0.273822 0.414745 0.131788 0.182 Uiso 1 1 calc R U . . .
H64C H -0.335621 0.353239 0.086175 0.182 Uiso 1 1 calc R U . . .
C65 C -0.2595(11) 0.3793(10) 0.2352(8) 0.117(3) Uani 1 1 d . U . . .
H65A H -0.258395 0.372521 0.271221 0.140 Uiso 1 1 calc R U . . .
H65B H -0.269401 0.424771 0.223457 0.140 Uiso 1 1 calc R U . . .
C66 C -0.2216(9) 0.2322(8) 0.2695(6) 0.092(3) Uani 1 1 d . U . . .
H66A H -0.275927 0.211529 0.275324 0.139 Uiso 1 1 calc R U . . .
H66B H -0.195412 0.276062 0.296289 0.139 Uiso 1 1 calc R U . . .
H66C H -0.186543 0.194790 0.272739 0.139 Uiso 1 1 calc R U . . .
C67 C -0.2045(11) 0.1295(9) 0.1699(7) 0.113(3) Uani 1 1 d . U . . .
H67A H -0.251751 0.089863 0.151993 0.169 Uiso 1 1 calc R U . . .
H67B H -0.186143 0.122763 0.207389 0.169 Uiso 1 1 calc R U . . .
H67C H -0.159023 0.127619 0.151946 0.169 Uiso 1 1 calc R U . . .
C68 C -0.2537(12) 0.2060(11) 0.0632(7) 0.132(4) Uani 1 1 d . U . . .
H68A H -0.217683 0.238994 0.046679 0.198 Uiso 1 1 calc R U . . .
H68B H -0.311144 0.198949 0.042754 0.198 Uiso 1 1 calc R U . . .
H68C H -0.236509 0.157837 0.063184 0.198 Uiso 1 1 calc R U . . .
C69 C 0.0554(7) -0.1482(6) 0.4571(7) 0.082(2) Uani 1 1 d . U . . .
C70 C 0.0382(8) -0.1779(7) 0.4024(7) 0.087(2) Uani 1 1 d . U . . .
C71 C 0.0842(8) -0.2364(7) 0.4003(8) 0.090(2) Uani 1 1 d . U . . .
C72 C 0.1274(8) -0.2415(6) 0.4501(8) 0.088(2) Uani 1 1 d . U . . .
C73 C 0.1123(8) -0.1818(7) 0.4887(7) 0.087(2) Uani 1 1 d . U . . .
C74 C 0.0164(8) -0.0877(7) 0.4785(7) 0.091(3) Uani 1 1 d . U . . .
H74A H 0.002440 -0.056488 0.450902 0.137 Uiso 1 1 calc R U . . .
H74B H 0.055466 -0.057248 0.509948 0.137 Uiso 1 1 calc R U . . .
H74C H -0.034007 -0.109863 0.488737 0.137 Uiso 1 1 calc R U . . .
C75 C -0.0189(8) -0.1595(8) 0.3517(8) 0.109(3) Uani 1 1 d . U . . .
H75A H 0.001801 -0.173663 0.320097 0.163 Uiso 1 1 calc R U . . .
H75B H -0.018835 -0.106124 0.355800 0.163 Uiso 1 1 calc R U . . .
H75C H -0.075422 -0.187259 0.347243 0.163 Uiso 1 1 calc R U . . .
C76 C 0.0877(10) -0.2875(8) 0.3529(8) 0.118(4) Uani 1 1 d . U . . .
H76A H 0.037990 -0.326807 0.343096 0.178 Uiso 1 1 calc R U . . .
H76B H 0.136965 -0.309694 0.361313 0.178 Uiso 1 1 calc R U . . .
H76C H 0.090617 -0.259648 0.322880 0.178 Uiso 1 1 calc R U . . .
C77 C 0.1872(9) -0.2910(7) 0.4683(8) 0.102(3) Uani 1 1 d . U . . .
H77A H 0.157094 -0.336507 0.476989 0.153 Uiso 1 1 calc R U . . .
H77B H 0.229010 -0.264842 0.500068 0.153 Uiso 1 1 calc R U . . .
H77C H 0.214532 -0.303774 0.439569 0.153 Uiso 1 1 calc R U . . .
C78 C 0.1463(9) -0.1672(8) 0.5461(7) 0.103(3) Uani 1 1 d . U . . .
H78A H 0.198754 -0.184661 0.554517 0.154 Uiso 1 1 calc R U . . .
H78B H 0.107059 -0.193544 0.564159 0.154 Uiso 1 1 calc R U . . .
H78C H 0.156020 -0.113737 0.558486 0.154 Uiso 1 1 calc R U . . .
C79 C 0.6359(12) 0.6262(11) 0.9850(7) 0.113(2) Uani 1 1 d . U . . .
C80 C 0.6862(13) 0.6972(11) 1.0013(7) 0.116(3) Uani 1 1 d . U . . .
C81 C 0.7646(12) 0.6884(11) 1.0347(7) 0.115(3) Uani 1 1 d . U . . .
C82 C 0.7587(12) 0.6114(11) 1.0354(7) 0.113(3) Uani 1 1 d . U . . .
C83 C 0.6780(12) 0.5701(11) 1.0011(7) 0.111(2) Uani 1 1 d . U . . .
C84 C 0.5443(11) 0.6075(11) 0.9508(7) 0.126(4) Uani 1 1 d . U . . .
H84A H 0.523344 0.653611 0.947354 0.189 Uiso 1 1 calc R U . . .
H84B H 0.509727 0.575156 0.968543 0.189 Uiso 1 1 calc R U . . .
H84C H 0.542602 0.582095 0.915199 0.189 Uiso 1 1 calc R U . . .
C85 C 0.6648(12) 0.7703(10) 0.9913(7) 0.122(3) Uani 1 1 d . U . . .
H85A H 0.708440 0.799115 0.977873 0.184 Uiso 1 1 calc R U . . .
H85B H 0.659923 0.797569 1.024837 0.184 Uiso 1 1 calc R U . . .
H85C H 0.612028 0.762377 0.964799 0.184 Uiso 1 1 calc R U . . .
C86 C 0.8359(12) 0.7492(11) 1.0611(7) 0.130(4) Uani 1 1 d . U . . .
H86A H 0.887595 0.730816 1.063128 0.195 Uiso 1 1 calc R U . . .
H86B H 0.830996 0.766288 1.097339 0.195 Uiso 1 1 calc R U . . .
H86C H 0.836090 0.790580 1.040345 0.195 Uiso 1 1 calc R U . . .
C87 C 0.8257(12) 0.5712(11) 1.0615(7) 0.127(4) Uani 1 1 d . U . . .
H87A H 0.814382 0.519847 1.043377 0.190 Uiso 1 1 calc R U . . .
H87B H 0.825502 0.571255 1.099354 0.190 Uiso 1 1 calc R U . . .
H87C H 0.879946 0.596775 1.058317 0.190 Uiso 1 1 calc R U . . .
C88 C 0.6502(12) 0.4897(10) 0.9975(7) 0.121(4) Uani 1 1 d . U . . .
H88A H 0.600702 0.472734 0.968287 0.182 Uiso 1 1 calc R U . . .
H88B H 0.637072 0.478501 1.031318 0.182 Uiso 1 1 calc R U . . .
H88C H 0.694298 0.464251 0.990590 0.182 Uiso 1 1 calc R U . . .
C89 C 0.3775(8) 1.1687(7) 0.7067(5) 0.0681(17) Uani 1 1 d . U . . .
C90 C 0.4347(8) 1.1669(7) 0.7542(5) 0.0714(18) Uani 1 1 d . U . . .
C91 C 0.4121(8) 1.0985(7) 0.7704(5) 0.0717(18) Uani 1 1 d . U . . .
C92 C 0.3391(8) 1.0614(7) 0.7365(5) 0.0684(18) Uani 1 1 d . U . . .
C93 C 0.3164(7) 1.1001(7) 0.6950(5) 0.0671(17) Uani 1 1 d . U . . .
C94 C 0.3751(9) 1.2286(7) 0.6718(6) 0.088(3) Uani 1 1 d . U . . .
H94A H 0.426943 1.238011 0.659960 0.133 Uiso 1 1 calc R U . . .
H94B H 0.368354 1.274184 0.692151 0.133 Uiso 1 1 calc R U . . .
H94C H 0.328449 1.212631 0.640572 0.133 Uiso 1 1 calc R U . . .
C95 C 0.5103(10) 1.2255(8) 0.7810(6) 0.100(3) Uani 1 1 d . U . . .
H95A H 0.537088 1.244814 0.753738 0.150 Uiso 1 1 calc R U . . .
H95B H 0.549176 1.203611 0.805442 0.150 Uiso 1 1 calc R U . . .
H95C H 0.493800 1.266173 0.801172 0.150 Uiso 1 1 calc R U . . .
C96 C 0.4598(10) 1.0737(9) 0.8232(6) 0.094(3) Uani 1 1 d . U . . .
H96A H 0.451575 1.019324 0.818802 0.140 Uiso 1 1 calc R U . . .
H96B H 0.438318 1.091547 0.853533 0.140 Uiso 1 1 calc R U . . .
H96C H 0.519070 1.094801 0.829843 0.140 Uiso 1 1 calc R U . . .
C97 C 0.2907(9) 0.9855(8) 0.7434(6) 0.085(3) Uani 1 1 d . U . . .
H97A H 0.256462 0.960238 0.708561 0.128 Uiso 1 1 calc R U . . .
H97B H 0.255130 0.993258 0.768127 0.128 Uiso 1 1 calc R U . . .
H97C H 0.329870 0.954840 0.757760 0.128 Uiso 1 1 calc R U . . .
C98 C 0.2432(8) 1.0801(8) 0.6502(6) 0.088(3) Uani 1 1 d . U . . .
H98A H 0.260526 1.079821 0.616347 0.131 Uiso 1 1 calc R U . . .
H98B H 0.207446 1.116569 0.652640 0.131 Uiso 1 1 calc R U . . .
H98C H 0.212525 1.030658 0.651786 0.131 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.0161 2.8414 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C69 Rh1 C73 38.5(5) . . ?
C69 Rh1 N1 97.0(4) . . ?
C73 Rh1 N1 107.5(5) . . ?
C69 Rh1 O5 147.1(5) . 2_666 ?
C73 Rh1 O5 109.4(4) . 2_666 ?
N1 Rh1 O5 85.6(3) . 2_666 ?
C69 Rh1 O6 136.3(5) . 2_666 ?
C73 Rh1 O6 164.8(5) . 2_666 ?
N1 Rh1 O6 86.6(3) . 2_666 ?
O5 Rh1 O6 76.6(2) 2_666 2_666 ?
C69 Rh1 C70 38.9(6) . . ?
C73 Rh1 C70 66.6(6) . . ?
N1 Rh1 C70 118.4(4) . . ?
O5 Rh1 C70 156.0(4) 2_666 . ?
O6 Rh1 C70 102.1(5) 2_666 . ?
C69 Rh1 C71 64.2(5) . . ?
C73 Rh1 C71 66.0(6) . . ?
N1 Rh1 C71 157.6(4) . . ?
O5 Rh1 C71 116.8(4) 2_666 . ?
O6 Rh1 C71 98.9(5) 2_666 . ?
C70 Rh1 C71 39.3(5) . . ?
C69 Rh1 C72 64.6(5) . . ?
C73 Rh1 C72 41.1(5) . . ?
N1 Rh1 C72 147.1(5) . . ?
O5 Rh1 C72 96.1(4) 2_666 . ?
O6 Rh1 C72 125.9(5) 2_666 . ?
C70 Rh1 C72 64.9(5) . . ?
C71 Rh1 C72 37.0(6) . . ?
C59 Rh2 C60 41.0(6) . . ?
C59 Rh2 O1 133.4(6) . . ?
C60 Rh2 O1 163.1(5) . . ?
C59 Rh2 C63 36.6(6) . . ?
C60 Rh2 C63 67.1(7) . . ?
O1 Rh2 C63 100.9(6) . . ?
C59 Rh2 N2 142.0(7) . . ?
C60 Rh2 N2 104.2(6) . . ?
O1 Rh2 N2 84.4(4) . . ?
C63 Rh2 N2 164.1(5) . . ?
C59 Rh2 C62 63.2(7) . . ?
C60 Rh2 C62 67.2(7) . . ?
O1 Rh2 C62 95.9(6) . . ?
C63 Rh2 C62 38.8(6) . . ?
N2 Rh2 C62 126.2(5) . . ?
C59 Rh2 O2 99.6(5) . . ?
C60 Rh2 O2 119.0(5) . . ?
O1 Rh2 O2 75.8(4) . . ?
C63 Rh2 O2 111.1(5) . . ?
N2 Rh2 O2 84.7(4) . . ?
C62 Rh2 O2 147.6(5) . . ?
C59 Rh2 C61 64.8(6) . . ?
C60 Rh2 C61 39.4(6) . . ?
O1 Rh2 C61 125.8(5) . . ?
C63 Rh2 C61 66.1(6) . . ?
N2 Rh2 C61 98.6(5) . . ?
C62 Rh2 C61 40.2(6) . . ?
O2 Rh2 C61 158.3(6) . . ?
C91 Rh3 C92 38.2(5) . . ?
C91 Rh3 O7 157.1(4) . . ?
C92 Rh3 O7 147.0(4) . . ?
C91 Rh3 N3 118.2(4) . . ?
C92 Rh3 N3 97.8(4) . . ?
O7 Rh3 N3 84.7(3) . . ?
C91 Rh3 O8 102.1(4) . . ?
C92 Rh3 O8 135.9(4) . . ?
O7 Rh3 O8 77.0(3) . . ?
N3 Rh3 O8 86.1(3) . . ?
C91 Rh3 C93 64.9(5) . . ?
C92 Rh3 C93 37.7(5) . . ?
O7 Rh3 C93 110.4(4) . . ?
N3 Rh3 C93 109.3(4) . . ?
O8 Rh3 C93 163.1(4) . . ?
C91 Rh3 C89 64.3(5) . . ?
C92 Rh3 C89 63.6(5) . . ?
O7 Rh3 C89 97.3(4) . . ?
N3 Rh3 C89 147.5(4) . . ?
O8 Rh3 C89 126.2(4) . . ?
C93 Rh3 C89 39.6(4) . . ?
C91 Rh3 C90 38.5(5) . . ?
C92 Rh3 C90 63.5(5) . . ?
O7 Rh3 C90 118.6(4) . . ?
N3 Rh3 C90 156.7(4) . . ?
O8 Rh3 C90 97.9(4) . . ?
C93 Rh3 C90 65.2(5) . . ?
C89 Rh3 C90 38.1(5) . . ?
N4 Rh4 C83 105.1(6) . . ?
N4 Rh4 O4 85.9(5) . 2_666 ?
C83 Rh4 O4 111.4(6) . 2_666 ?
N4 Rh4 C80 116.2(7) . . ?
C83 Rh4 C80 66.4(7) . . ?
O4 Rh4 C80 157.8(6) 2_666 . ?
N4 Rh4 O3 86.3(4) . 2_666 ?
C83 Rh4 O3 166.6(6) . 2_666 ?
O4 Rh4 O3 75.9(4) 2_666 2_666 ?
C80 Rh4 O3 102.4(6) . 2_666 ?
N4 Rh4 C82 144.9(6) . . ?
C83 Rh4 C82 41.0(6) . . ?
O4 Rh4 C82 98.0(6) 2_666 . ?
C80 Rh4 C82 65.3(8) . . ?
O3 Rh4 C82 128.6(6) 2_666 . ?
N4 Rh4 C81 156.2(7) . . ?
C83 Rh4 C81 67.7(7) . . ?
O4 Rh4 C81 117.9(6) 2_666 . ?
C80 Rh4 C81 40.0(7) . . ?
O3 Rh4 C81 99.0(6) 2_666 . ?
C82 Rh4 C81 38.5(7) . . ?
N4 Rh4 C79 94.9(6) . . ?
C83 Rh4 C79 38.2(7) . . ?
O4 Rh4 C79 148.6(6) 2_666 . ?
C80 Rh4 C79 38.3(6) . . ?
O3 Rh4 C79 135.5(6) 2_666 . ?
C82 Rh4 C79 64.2(7) . . ?
C81 Rh4 C79 65.0(7) . . ?
O3S S1S O2S 111.7(19) . . ?
O3S S1S O1S 99.6(15) . . ?
O2S S1S O1S 121(2) . . ?
O3S S1S C1S 111.3(18) . . ?
O2S S1S C1S 115.8(14) . . ?
O1S S1S C1S 95.9(16) . . ?
O5S S2S O6S 123.5(10) . . ?
O5S S2S O4S 109.2(10) . . ?
O6S S2S O4S 111.3(10) . . ?
O5S S2S C2S 106.8(12) . . ?
O6S S2S C2S 98.1(12) . . ?
O4S S2S C2S 106.0(13) . . ?
O7S S3S O9S 120(3) . . ?
O7S S3S O8S 118(3) . . ?
O9S S3S O8S 101(2) . . ?
O7S S3S C3S 111.6(18) . . ?
O9S S3S C3S 112(2) . . ?
O8S S3S C3S 88.9(16) . . ?
O10S S4S O11S 118.5(15) . . ?
O10S S4S O12S 114.9(14) . . ?
O11S S4S O12S 126.6(14) . . ?
O10S S4S C4S 97.4(13) . . ?
O11S S4S C4S 88.0(11) . . ?
O12S S4S C4S 84.6(10) . . ?
C6 O1 Rh2 117.3(10) . . ?
C1 O2 Rh2 114.6(9) . . ?
C4 O3 Rh4 115.9(9) . 2_666 ?
C3 O4 Rh4 115.7(10) . 2_666 ?
C9 O5 Rh1 114.4(6) . 2_666 ?
C10 O6 Rh1 115.8(6) . 2_666 ?
C7 O7 Rh3 113.7(6) . . ?
C12 O8 Rh3 115.2(6) . . ?
C34 N1 C35 117.4(8) . . ?
C34 N1 Rh1 122.3(7) . . ?
C35 N1 Rh1 120.3(6) . . ?
C17 N2 C13 117.9(13) . . ?
C17 N2 Rh2 121.5(10) . . ?
C13 N2 Rh2 120.6(10) . . ?
C56 N3 C58 118.5(8) . . ?
C56 N3 Rh3 122.3(6) . . ?
C58 N3 Rh3 119.2(7) . . ?
C46 N4 C45 117.4(13) . . ?
C46 N4 Rh4 122.4(10) . . ?
C45 N4 Rh4 120.1(10) . . ?
O2 C1 C2 123.8(15) . . ?
O2 C1 C6 117.3(12) . . ?
C2 C1 C6 118.7(15) . . ?
C1 C2 C3 121.5(14) . . ?
C1 C2 Cl2 119.7(13) . . ?
C3 C2 Cl2 118.8(10) . . ?
F3S C1S F1S 110(3) . . ?
F3S C1S F2S 105(2) . . ?
F1S C1S F2S 99(2) . . ?
F3S C1S S1S 128(2) . . ?
F1S C1S S1S 110(2) . . ?
F2S C1S S1S 99.3(19) . . ?
O4 C3 C2 125.0(13) . . ?
O4 C3 C4 116.6(15) . . ?
C2 C3 C4 118.2(13) . . ?
F5S C2S F6S 114(2) . . ?
F5S C2S F4S 104(2) . . ?
F6S C2S F4S 89.3(19) . . ?
F5S C2S S2S 113(2) . . ?
F6S C2S S2S 119.5(19) . . ?
F4S C2S S2S 112.6(19) . . ?
O3 C4 C5 123.0(15) . . ?
O3 C4 C3 115.7(13) . . ?
C5 C4 C3 121.3(16) . . ?
F8S C3S F9S 117(2) . . ?
F8S C3S F7S 112(2) . . ?
F9S C3S F7S 102(2) . . ?
F8S C3S S3S 115(2) . . ?
F9S C3S S3S 102.8(19) . . ?
F7S C3S S3S 107(2) . . ?
C6 C5 C4 120.1(14) . . ?
C6 C5 Cl1 120.8(11) . . ?
C4 C5 Cl1 119.1(14) . . ?
F11S C4S F12S 109.7(15) . . ?
F11S C4S F10S 132.2(19) . . ?
F12S C4S F10S 110.5(16) . . ?
F11S C4S S4S 94.6(15) . . ?
F12S C4S S4S 102.6(16) . . ?
F10S C4S S4S 100.8(16) . . ?
O1 C6 C5 125.0(14) . . ?
O1 C6 C1 114.9(15) . . ?
C5 C6 C1 120.0(12) . . ?
O7 C7 C8 122.4(8) . . ?
O7 C7 C12 118.8(8) . . ?
C8 C7 C12 118.8(8) . . ?
C9 C8 C7 119.8(8) . . ?
C9 C8 Cl3 119.9(7) . . ?
C7 C8 Cl3 120.2(7) . . ?
O5 C9 C8 122.8(8) . . ?
O5 C9 C10 117.5(7) . . ?
C8 C9 C10 119.6(8) . . ?
O6 C10 C11 125.2(9) . . ?
O6 C10 C9 115.4(8) . . ?
C11 C10 C9 119.4(8) . . ?
C12 C11 C10 121.5(9) . . ?
C12 C11 Cl4 119.3(8) . . ?
C10 C11 Cl4 119.2(7) . . ?
O8 C12 C11 124.3(9) . . ?
O8 C12 C7 115.2(8) . . ?
C11 C12 C7 120.6(9) . . ?
N2 C13 C14 122.2(13) . . ?
N2 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 118.9(12) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 117.9(12) . . ?
C16 C15 C18 121.3(12) . . ?
C14 C15 C18 120.9(11) . . ?
C15 C16 C17 119.7(13) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
N2 C17 C16 123.3(13) . . ?
N2 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C19 C18 C23 118.0(12) . . ?
C19 C18 C15 120.9(12) . . ?
C23 C18 C15 121.1(11) . . ?
C20 C19 C18 120.5(12) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 122.7(12) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C22 C21 C20 115.2(11) . . ?
C22 C21 C24 123.7(11) . . ?
C20 C21 C24 121.0(11) . . ?
C23 C22 C21 123.2(12) . . ?
C23 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C22 C23 C18 120.0(12) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C25 C24 C48 124.9(11) . . ?
C25 C24 C21 121.3(10) . . ?
C48 C24 C21 113.6(9) . . ?
C24 C25 C37 121.9(9) . . ?
C24 C25 C26 123.9(11) . . ?
C37 C25 C26 114.2(9) . . ?
C27 C26 C31 118.3(9) . . ?
C27 C26 C25 120.9(10) . . ?
C31 C26 C25 120.7(10) . . ?
C26 C27 C29 121.2(10) . . ?
C26 C27 H27 119.4 . . ?
C29 C27 H27 119.4 . . ?
C29 C28 C30 119.0(9) . . ?
C29 C28 C32 121.2(9) . . ?
C30 C28 C32 119.8(9) . . ?
C28 C29 C27 120.7(10) . . ?
C28 C29 H29 119.6 . . ?
C27 C29 H29 119.6 . . ?
C28 C30 C31 120.3(10) . . ?
C28 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.3(11) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C36 C32 C33 116.4(9) . . ?
C36 C32 C28 122.5(9) . . ?
C33 C32 C28 121.0(9) . . ?
C34 C33 C32 119.6(9) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
N1 C34 C33 123.2(10) . . ?
N1 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
N1 C35 C36 122.8(9) . . ?
N1 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C32 C36 C35 120.5(10) . . ?
C32 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C42 116.8(12) . . ?
C38 C37 C25 124.4(11) . . ?
C42 C37 C25 118.3(11) . . ?
C39 C38 C37 121.9(12) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C40 120.7(13) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 116.6(13) . . ?
C41 C40 C43 122.4(13) . . ?
C39 C40 C43 120.9(12) . . ?
C42 C41 C40 122.6(13) . . ?
C42 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C41 C42 C37 121.4(12) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?
C44 C43 C47 114.9(13) . . ?
C44 C43 C40 120.7(13) . . ?
C47 C43 C40 124.3(12) . . ?
C43 C44 C45 120.5(14) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
N4 C45 C44 121.2(14) . . ?
N4 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C47 C46 N4 123.1(14) . . ?
C47 C46 H46 118.5 . . ?
N4 C46 H46 118.5 . . ?
C46 C47 C43 122.7(14) . . ?
C46 C47 H47 118.7 . . ?
C43 C47 H47 118.7 . . ?
C49 C48 C53 117.0(9) . . ?
C49 C48 C24 122.1(11) . . ?
C53 C48 C24 120.9(10) . . ?
C50 C49 C48 119.7(11) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C51 C50 C49 123.0(10) . . ?
C51 C50 H50 118.5 . . ?
C49 C50 H50 118.5 . . ?
C50 C51 C52 117.9(9) . . ?
C50 C51 C54 122.6(9) . . ?
C52 C51 C54 119.5(10) . . ?
C53 C52 C51 120.5(11) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C48 122.0(10) . . ?
C52 C53 H53 119.0 . . ?
C48 C53 H53 119.0 . . ?
C57 C54 C55 116.1(9) . . ?
C57 C54 C51 122.6(9) . . ?
C55 C54 C51 121.3(10) . . ?
C56 C55 C54 121.4(10) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
N3 C56 C55 122.4(9) . . ?
N3 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
C54 C57 C58 121.4(10) . . ?
C54 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
N3 C58 C57 120.2(10) . . ?
N3 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C63 C59 C60 113.2(16) . . ?
C63 C59 C64 126.8(17) . . ?
C60 C59 C64 119.9(18) . . ?
C63 C59 Rh2 72.5(11) . . ?
C60 C59 Rh2 70.0(10) . . ?
C64 C59 Rh2 123.1(11) . . ?
C65 C60 C61 121.8(16) . . ?
C65 C60 C59 134.3(18) . . ?
C61 C60 C59 102.9(16) . . ?
C65 C60 Rh2 130.9(13) . . ?
C61 C60 Rh2 71.6(11) . . ?
C59 C60 Rh2 69.0(11) . . ?
C60 C61 C66 128.0(17) . . ?
C60 C61 C62 107.9(14) . . ?
C66 C61 C62 124.0(15) . . ?
C60 C61 Rh2 69.0(9) . . ?
C66 C61 Rh2 128.2(11) . . ?
C62 C61 Rh2 69.4(9) . . ?
C63 C62 C61 107.4(16) . . ?
C63 C62 C67 129.2(17) . . ?
C61 C62 C67 122.9(14) . . ?
C63 C62 Rh2 70.0(8) . . ?
C61 C62 Rh2 70.3(8) . . ?
C67 C62 Rh2 119.7(12) . . ?
C59 C63 C62 108.4(17) . . ?
C59 C63 C68 128.5(16) . . ?
C62 C63 C68 123.0(17) . . ?
C59 C63 Rh2 70.9(10) . . ?
C62 C63 Rh2 71.3(9) . . ?
C68 C63 Rh2 126.5(12) . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C65 H65A 120.0 . . ?
C60 C65 H65B 120.0 . . ?
H65A C65 H65B 120.0 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C73 C69 C70 112.4(13) . . ?
C73 C69 C74 124.1(16) . . ?
C70 C69 C74 123.5(14) . . ?
C73 C69 Rh1 70.9(7) . . ?
C70 C69 Rh1 71.3(7) . . ?
C74 C69 Rh1 125.9(8) . . ?
C69 C70 C71 104.9(15) . . ?
C69 C70 C75 132.4(13) . . ?
C71 C70 C75 122.7(16) . . ?
C69 C70 Rh1 69.9(7) . . ?
C71 C70 Rh1 70.5(7) . . ?
C75 C70 Rh1 125.4(9) . . ?
C72 C71 C70 110.6(15) . . ?
C72 C71 C76 121.1(14) . . ?
C70 C71 C76 128.3(17) . . ?
C72 C71 Rh1 72.1(8) . . ?
C70 C71 Rh1 70.2(7) . . ?
C76 C71 Rh1 124.9(10) . . ?
C71 C72 C73 108.1(13) . . ?
C71 C72 C77 130.7(15) . . ?
C73 C72 C77 121.0(16) . . ?
C71 C72 Rh1 70.9(8) . . ?
C73 C72 Rh1 68.3(7) . . ?
C77 C72 Rh1 122.5(8) . . ?
C69 C73 C78 129.5(15) . . ?
C69 C73 C72 103.8(15) . . ?
C78 C73 C72 126.5(14) . . ?
C69 C73 Rh1 70.6(8) . . ?
C78 C73 Rh1 125.4(9) . . ?
C72 C73 Rh1 70.6(8) . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C70 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C83 C79 C80 112.1(19) . . ?
C83 C79 C84 121.5(18) . . ?
C80 C79 C84 126.4(19) . . ?
C83 C79 Rh4 69.5(12) . . ?
C80 C79 Rh4 69.8(12) . . ?
C84 C79 Rh4 126.5(12) . . ?
C79 C80 C81 107.4(18) . . ?
C79 C80 C85 128(2) . . ?
C81 C80 C85 124.1(18) . . ?
C79 C80 Rh4 71.9(12) . . ?
C81 C80 Rh4 70.6(11) . . ?
C85 C80 Rh4 126.5(13) . . ?
C82 C81 C80 106.2(17) . . ?
C82 C81 C86 127.9(19) . . ?
C80 C81 C86 125.9(19) . . ?
C82 C81 Rh4 70.1(10) . . ?
C80 C81 Rh4 69.4(10) . . ?
C86 C81 Rh4 124.1(13) . . ?
C81 C82 C83 110.0(18) . . ?
C81 C82 C87 127.9(18) . . ?
C83 C82 C87 121.8(18) . . ?
C81 C82 Rh4 71.4(10) . . ?
C83 C82 Rh4 69.1(9) . . ?
C87 C82 Rh4 121.0(13) . . ?
C79 C83 C88 131.9(19) . . ?
C79 C83 C82 103.9(17) . . ?
C88 C83 C82 123.0(18) . . ?
C79 C83 Rh4 72.3(11) . . ?
C88 C83 Rh4 130.6(14) . . ?
C82 C83 Rh4 69.9(10) . . ?
C79 C84 H84A 109.5 . . ?
C79 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C79 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C80 C85 H85A 109.5 . . ?
C80 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C80 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C81 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C81 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C82 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C83 C88 H88A 109.5 . . ?
C83 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C83 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C93 108.2(11) . . ?
C90 C89 C94 128.8(12) . . ?
C93 C89 C94 123.0(13) . . ?
C90 C89 Rh3 71.2(7) . . ?
C93 C89 Rh3 70.0(7) . . ?
C94 C89 Rh3 124.5(9) . . ?
C91 C90 C89 107.0(12) . . ?
C91 C90 C95 126.1(13) . . ?
C89 C90 C95 126.8(13) . . ?
C91 C90 Rh3 67.8(7) . . ?
C89 C90 Rh3 70.7(7) . . ?
C95 C90 Rh3 123.3(9) . . ?
C92 C91 C90 108.8(12) . . ?
C92 C91 C96 127.1(12) . . ?
C90 C91 C96 123.8(12) . . ?
C92 C91 Rh3 73.0(7) . . ?
C90 C91 Rh3 73.8(7) . . ?
C96 C91 Rh3 124.4(9) . . ?
C91 C92 C93 110.5(11) . . ?
C91 C92 C97 124.5(12) . . ?
C93 C92 C97 125.0(12) . . ?
C91 C92 Rh3 68.9(7) . . ?
C93 C92 Rh3 71.6(7) . . ?
C97 C92 Rh3 124.9(9) . . ?
C92 C93 C89 105.2(12) . . ?
C92 C93 C98 128.2(12) . . ?
C89 C93 C98 126.5(12) . . ?
C92 C93 Rh3 70.6(7) . . ?
C89 C93 Rh3 70.4(7) . . ?
C98 C93 Rh3 126.6(9) . . ?
C89 C94 H94A 109.5 . . ?
C89 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C89 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C90 C95 H95A 109.5 . . ?
C90 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C90 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C91 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C92 C97 H97A 109.5 . . ?
C92 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C92 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C93 C98 H98A 109.5 . . ?
C93 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C93 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C69 2.112(11) . ?
Rh1 C73 2.116(14) . ?
Rh1 N1 2.119(7) . ?
Rh1 O5 2.121(6) 2_666 ?
Rh1 O6 2.124(7) 2_666 ?
Rh1 C70 2.131(13) . ?
Rh1 C71 2.133(12) . ?
Rh1 C72 2.148(12) . ?
Rh2 C59 2.105(17) . ?
Rh2 C60 2.120(19) . ?
Rh2 O1 2.124(11) . ?
Rh2 C63 2.125(16) . ?
Rh2 N2 2.132(11) . ?
Rh2 C62 2.142(14) . ?
Rh2 O2 2.151(9) . ?
Rh2 C61 2.154(15) . ?
Rh3 C91 2.069(12) . ?
Rh3 C92 2.122(11) . ?
Rh3 O7 2.124(6) . ?
Rh3 N3 2.128(8) . ?
Rh3 O8 2.131(7) . ?
Rh3 C93 2.134(12) . ?
Rh3 C89 2.139(12) . ?
Rh3 C90 2.147(12) . ?
Rh4 N4 2.077(12) . ?
Rh4 C83 2.119(18) . ?
Rh4 O4 2.126(10) 2_666 ?
Rh4 C80 2.13(2) . ?
Rh4 O3 2.129(9) 2_666 ?
Rh4 C82 2.129(17) . ?
Rh4 C81 2.145(17) . ?
Rh4 C79 2.16(2) . ?
Cl1 C5 1.717(15) . ?
Cl2 C2 1.736(15) . ?
Cl3 C8 1.706(9) . ?
Cl4 C11 1.727(10) . ?
S1S O3S 1.38(3) . ?
S1S O2S 1.39(2) . ?
S1S O1S 1.47(3) . ?
S1S C1S 1.71(3) . ?
S2S O5S 1.364(13) . ?
S2S O6S 1.380(14) . ?
S2S O4S 1.498(16) . ?
S2S C2S 1.59(3) . ?
S3S O7S 1.46(3) . ?
S3S O9S 1.47(3) . ?
S3S O8S 1.70(4) . ?
S3S C3S 1.83(3) . ?
S4S O10S 1.52(2) . ?
S4S O11S 1.58(2) . ?
S4S O12S 1.67(2) . ?
S4S C4S 1.89(3) . ?
F1S C1S 1.400(10) . ?
F2S C1S 1.403(10) . ?
F3S C1S 1.378(10) . ?
F4S C2S 1.50(3) . ?
F5S C2S 1.35(3) . ?
F6S C2S 1.40(3) . ?
F7S C3S 1.389(10) . ?
F8S C3S 1.377(10) . ?
F9S C3S 1.385(10) . ?
F10S C4S 1.370(10) . ?
F11S C4S 1.357(10) . ?
F12S C4S 1.369(10) . ?
O1 C6 1.233(15) . ?
O2 C1 1.242(18) . ?
O3 C4 1.278(18) . ?
O4 C3 1.274(15) . ?
O5 C9 1.255(10) . ?
O6 C10 1.249(10) . ?
O7 C7 1.264(10) . ?
O8 C12 1.274(11) . ?
N1 C34 1.329(12) . ?
N1 C35 1.330(12) . ?
N2 C17 1.301(17) . ?
N2 C13 1.327(17) . ?
N3 C56 1.329(13) . ?
N3 C58 1.362(12) . ?
N4 C46 1.346(17) . ?
N4 C45 1.357(17) . ?
C1 C2 1.393(18) . ?
C1 C6 1.54(2) . ?
C2 C3 1.39(2) . ?
C3 C4 1.49(2) . ?
C4 C5 1.410(18) . ?
C5 C6 1.35(2) . ?
C7 C8 1.425(13) . ?
C7 C12 1.497(13) . ?
C8 C9 1.405(12) . ?
C9 C10 1.513(13) . ?
C10 C11 1.383(13) . ?
C11 C12 1.381(13) . ?
C13 C14 1.407(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.355(17) . ?
C15 C18 1.515(17) . ?
C16 C17 1.392(17) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.388(17) . ?
C18 C23 1.410(17) . ?
C19 C20 1.321(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.425(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(16) . ?
C21 C24 1.494(16) . ?
C22 C23 1.334(16) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.334(14) . ?
C24 C48 1.455(14) . ?
C25 C37 1.477(16) . ?
C25 C26 1.482(11) . ?
C26 C27 1.369(15) . ?
C26 C31 1.398(15) . ?
C27 C29 1.378(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(14) . ?
C28 C30 1.379(14) . ?
C28 C32 1.494(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(14) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C36 1.362(13) . ?
C32 C33 1.405(14) . ?
C33 C34 1.368(12) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.378(12) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.408(16) . ?
C37 C42 1.421(17) . ?
C38 C39 1.359(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.421(18) . ?
C39 H39 0.9500 . ?
C40 C41 1.413(18) . ?
C40 C43 1.465(18) . ?
C41 C42 1.325(17) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.381(18) . ?
C43 C47 1.410(18) . ?
C44 C45 1.414(19) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.322(19) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.394(14) . ?
C48 C53 1.426(16) . ?
C49 C50 1.385(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(15) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(14) . ?
C51 C54 1.486(13) . ?
C52 C53 1.370(14) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C57 1.366(15) . ?
C54 C55 1.390(13) . ?
C55 C56 1.343(13) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.382(14) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C63 1.33(2) . ?
C59 C60 1.48(2) . ?
C59 C64 1.50(2) . ?
C60 C65 1.38(2) . ?
C60 C61 1.44(2) . ?
C61 C66 1.464(19) . ?
C61 C62 1.48(2) . ?
C62 C63 1.42(2) . ?
C62 C67 1.50(2) . ?
C63 C68 1.60(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9500 . ?
C65 H65B 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C73 1.40(2) . ?
C69 C70 1.41(2) . ?
C69 C74 1.502(17) . ?
C70 C71 1.434(18) . ?
C70 C75 1.56(2) . ?
C71 C72 1.36(2) . ?
C71 C76 1.48(2) . ?
C72 C73 1.50(2) . ?
C72 C77 1.508(18) . ?
C73 C78 1.45(2) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C83 1.40(2) . ?
C79 C80 1.40(2) . ?
C79 C84 1.57(2) . ?
C80 C81 1.46(2) . ?
C80 C85 1.49(2) . ?
C81 C82 1.41(2) . ?
C81 C86 1.49(2) . ?
C82 C83 1.49(2) . ?
C82 C87 1.53(2) . ?
C83 C88 1.47(2) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.398(18) . ?
C89 C93 1.449(17) . ?
C89 C94 1.501(17) . ?
C90 C91 1.391(17) . ?
C90 C95 1.508(18) . ?
C91 C92 1.371(17) . ?
C91 C96 1.586(18) . ?
C92 C93 1.376(17) . ?
C92 C97 1.546(16) . ?
C93 C98 1.467(18) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
