#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:57:26 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178413 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/34/4023420.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_4023420
loop_
_publ_author_name
'Alexandre F. Trindade'
'Pedro M. P. Gois'
'Luís F. Veiros'
'Vânia André'
'M. Teresa Duarte'
'Carlos A. M. Afonso'
'Stephen Cack'
'F. Geoffrey'
'N. Cloke'
_publ_section_title
;
 Axial Coordination of NHC Ligands on Dirhodium(II) Complexes:
 Generation of a New Family of Catalysts
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4076
_journal_page_last               4086
_journal_paper_doi               10.1021/jo800087n
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         C83H108N4O8Rh2
_chemical_formula_sum            'C83 H108 N4 O8 Rh2'
_chemical_formula_weight         1495.55
_chemical_name_common            diRh26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.5840(10)
_cell_angle_beta                 101.3890(10)
_cell_angle_gamma                101.8950(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6540(2)
_cell_length_b                   18.2140(3)
_cell_length_c                   19.1580(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.68
_cell_volume                     4057.10(11)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97''
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56487
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         14673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0497P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                9693
_reflns_number_total             14673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800087n-File002.cif
_cod_data_source_block           diRh26
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4023420
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.258416(19) 0.184378(13) 0.259545(14) 0.01877(9) Uani 1 1 d . . .
Rh2 Rh 0.224357(19) 0.308543(13) 0.241958(14) 0.01905(9) Uani 1 1 d . . .
N2 N 0.2199(2) 0.01678(14) 0.29663(15) 0.0227(6) Uani 1 1 d . . .
N1 N 0.3618(2) 0.03323(14) 0.25175(15) 0.0219(6) Uani 1 1 d . . .
N3 N 0.2490(2) 0.47369(14) 0.19849(16) 0.0248(7) Uani 1 1 d . . .
N4 N 0.1149(2) 0.45760(14) 0.25025(15) 0.0243(6) Uani 1 1 d . . .
O2 O 0.33317(17) 0.36293(12) 0.34551(13) 0.0275(5) Uani 1 1 d . . .
O1 O 0.36340(17) 0.24880(13) 0.36121(13) 0.0295(6) Uani 1 1 d . . .
O7 O 0.09438(17) 0.28786(12) 0.28968(14) 0.0293(6) Uani 1 1 d . . .
O6 O 0.35677(17) 0.31766(13) 0.19465(13) 0.0285(6) Uani 1 1 d . . .
O4 O 0.15104(17) 0.12960(12) 0.15568(13) 0.0275(6) Uani 1 1 d . . .
O5 O 0.38785(17) 0.20414(12) 0.21129(13) 0.0284(6) Uani 1 1 d . . .
C12 C 0.4535(2) 0.06280(18) 0.22197(19) 0.0232(8) Uani 1 1 d . . .
O8 O 0.12586(17) 0.17520(13) 0.30655(13) 0.0294(6) Uani 1 1 d . . .
C24 C 0.1285(3) 0.02577(18) 0.33088(19) 0.0235(8) Uani 1 1 d . . .
C9 C 0.2836(2) 0.07042(17) 0.27291(17) 0.0176(7) Uani 1 1 d . . .
C40 C 0.3112(3) 0.43504(19) 0.0852(2) 0.0305(8) Uani 1 1 d . . .
C51 C 0.0286(3) 0.43016(18) 0.2851(2) 0.0245(8) Uani 1 1 d . . .
C39 C 0.3395(3) 0.46548(18) 0.1628(2) 0.0275(8) Uani 1 1 d . . .
C38 C 0.1237(3) 0.52923(19) 0.2342(2) 0.0340(9) Uani 1 1 d . . .
H38 H 0.0794 0.5632 0.2441 0.041 Uiso 1 1 calc R . .
C11 C 0.2543(3) -0.05165(19) 0.2888(2) 0.0319(9) Uani 1 1 d . . .
H11 H 0.2218 -0.0960 0.3009 0.038 Uiso 1 1 calc R . .
C52 C 0.0557(3) 0.44677(19) 0.3626(2) 0.0293(8) Uani 1 1 d . . .
C17 C 0.4380(3) 0.03925(19) 0.1449(2) 0.0283(8) Uani 1 1 d . . .
C25 C 0.0188(3) -0.00605(19) 0.2861(2) 0.0284(8) Uani 1 1 d . . .
C37 C 0.2079(3) 0.53968(19) 0.2020(2) 0.0358(9) Uani 1 1 d . . .
H37 H 0.2339 0.5823 0.1854 0.043 Uiso 1 1 calc R . .
C26 C -0.0671(3) -0.0046(2) 0.3224(2) 0.0368(9) Uani 1 1 d . . .
H26 H -0.1410 -0.0254 0.2946 0.044 Uiso 1 1 calc R . .
C43 C 0.5342(3) 0.4909(2) 0.1689(2) 0.0398(10) Uani 1 1 d . . .
H43 H 0.6086 0.5084 0.1961 0.048 Uiso 1 1 calc R . .
C56 C -0.0800(3) 0.39277(19) 0.2399(2) 0.0321(9) Uani 1 1 d . . .
C36 C 0.1930(2) 0.42158(17) 0.22743(18) 0.0188(7) Uani 1 1 d . . .
C2 C 0.5073(3) 0.2766(2) 0.1561(2) 0.0421(10) Uani 1 1 d . . .
H2A H 0.5437 0.3314 0.1689 0.063 Uiso 1 1 calc R . .
H2B H 0.4812 0.2558 0.1030 0.063 Uiso 1 1 calc R . .
H2C H 0.5592 0.2497 0.1747 0.063 Uiso 1 1 calc R . .
C53 C -0.0320(3) 0.4280(2) 0.3947(2) 0.0388(10) Uani 1 1 d . . .
H53 H -0.0167 0.4382 0.4461 0.047 Uiso 1 1 calc R . .
C10 C 0.3435(3) -0.04166(18) 0.2604(2) 0.0323(9) Uani 1 1 d . . .
H10 H 0.3846 -0.0776 0.2490 0.039 Uiso 1 1 calc R . .
C41 C 0.3993(3) 0.4364(2) 0.0508(2) 0.0417(10) Uani 1 1 d . . .
H41 H 0.3836 0.4182 -0.0007 0.050 Uiso 1 1 calc R . .
C33 C -0.0081(3) -0.0376(2) 0.2017(2) 0.0377(9) Uani 1 1 d . . .
H33 H 0.0617 -0.0255 0.1867 0.045 Uiso 1 1 calc R . .
C29 C 0.1542(3) 0.06141(19) 0.4075(2) 0.0304(8) Uani 1 1 d . . .
C13 C 0.5553(3) 0.10977(19) 0.2716(2) 0.0300(9) Uani 1 1 d . . .
C48 C 0.1900(3) 0.4022(2) 0.0387(2) 0.0404(10) Uani 1 1 d . . .
H48 H 0.1421 0.4003 0.0731 0.048 Uiso 1 1 calc R . .
C21 C 0.5666(3) 0.1388(2) 0.3546(2) 0.0405(10) Uani 1 1 d . . .
H21 H 0.4915 0.1375 0.3613 0.049 Uiso 1 1 calc R . .
C44 C 0.4499(3) 0.49217(19) 0.2069(2) 0.0313(9) Uani 1 1 d . . .
C8 C 0.4576(3) 0.3666(2) 0.4571(2) 0.0439(10) Uani 1 1 d . . .
H8A H 0.5313 0.3847 0.4513 0.066 Uiso 1 1 calc R . .
H8B H 0.4592 0.3325 0.4884 0.066 Uiso 1 1 calc R . .
H8C H 0.4327 0.4106 0.4794 0.066 Uiso 1 1 calc R . .
C60 C 0.1760(3) 0.4822(2) 0.4093(2) 0.0387(10) Uani 1 1 d . . .
H60 H 0.2250 0.4691 0.3772 0.046 Uiso 1 1 calc R . .
C30 C 0.2752(3) 0.1005(2) 0.4531(2) 0.0418(10) Uani 1 1 d . . .
H30 H 0.3202 0.1108 0.4185 0.050 Uiso 1 1 calc R . .
C4 C -0.0232(3) 0.2158(2) 0.3467(3) 0.0492(12) Uani 1 1 d . . .
H4A H -0.0718 0.2472 0.3333 0.074 Uiso 1 1 calc R . .
H4B H 0.0052 0.2311 0.3998 0.074 Uiso 1 1 calc R . .
H4C H -0.0642 0.1616 0.3296 0.074 Uiso 1 1 calc R . .
C6 C 0.0299(3) 0.1262(2) 0.0425(2) 0.0403(10) Uani 1 1 d . . .
H6A H 0.0614 0.0871 0.0179 0.061 Uiso 1 1 calc R . .
H6B H 0.0216 0.1624 0.0139 0.061 Uiso 1 1 calc R . .
H6C H -0.0419 0.1015 0.0473 0.061 Uiso 1 1 calc R . .
C55 C -0.1637(3) 0.3762(2) 0.2762(2) 0.0408(10) Uani 1 1 d . . .
H55 H -0.2368 0.3519 0.2480 0.049 Uiso 1 1 calc R . .
C16 C 0.5317(3) 0.0604(2) 0.1179(2) 0.0387(10) Uani 1 1 d . . .
H16 H 0.5247 0.0456 0.0670 0.046 Uiso 1 1 calc R . .
C14 C 0.6449(3) 0.1285(2) 0.2413(2) 0.0410(10) Uani 1 1 d . . .
H14 H 0.7136 0.1591 0.2727 0.049 Uiso 1 1 calc R . .
C7 C 0.3785(3) 0.3227(2) 0.38199(19) 0.0263(8) Uani 1 1 d . . .
C18 C 0.3240(3) -0.0049(2) 0.0913(2) 0.0374(9) Uani 1 1 d . . .
H18 H 0.2682 -0.0050 0.1203 0.045 Uiso 1 1 calc R . .
C75 C 0.1698(3) 0.7312(2) 0.2531(3) 0.0496(12) Uani 1 1 d . . .
H75 H 0.1324 0.7314 0.2903 0.059 Uiso 1 1 calc R . .
C57 C -0.1074(3) 0.3683(2) 0.1552(2) 0.0452(11) Uani 1 1 d . . .
H57 H -0.0383 0.3855 0.1408 0.054 Uiso 1 1 calc R . .
C27 C -0.0451(3) 0.0266(2) 0.3972(2) 0.0408(10) Uani 1 1 d . . .
H27 H -0.1037 0.0254 0.4198 0.049 Uiso 1 1 calc R . .
C45 C 0.4776(3) 0.5206(2) 0.2903(2) 0.0411(10) Uani 1 1 d . . .
H45 H 0.4092 0.5023 0.3051 0.049 Uiso 1 1 calc R . .
C15 C 0.6345(3) 0.1028(2) 0.1659(2) 0.0413(10) Uani 1 1 d . . .
H15 H 0.6966 0.1141 0.1473 0.050 Uiso 1 1 calc R . .
C28 C 0.0651(3) 0.0605(2) 0.4403(2) 0.0367(9) Uani 1 1 d . . .
H28 H 0.0790 0.0825 0.4913 0.044 Uiso 1 1 calc R . .
C3 C 0.0733(3) 0.22768(18) 0.31109(19) 0.0257(8) Uani 1 1 d . . .
C34 C -0.0893(3) 0.0019(2) 0.1638(2) 0.0525(11) Uani 1 1 d . . .
H34A H -0.1600 -0.0121 0.1752 0.079 Uiso 1 1 calc R . .
H34B H -0.0996 -0.0152 0.1110 0.079 Uiso 1 1 calc R . .
H34C H -0.0591 0.0578 0.1815 0.079 Uiso 1 1 calc R . .
C1 C 0.4094(2) 0.26515(19) 0.18990(19) 0.0250(8) Uani 1 1 d . . .
C20 C 0.2933(3) 0.0368(2) 0.0330(2) 0.0513(11) Uani 1 1 d . . .
H20A H 0.2962 0.0899 0.0572 0.077 Uiso 1 1 calc R . .
H20B H 0.2190 0.0103 0.0024 0.077 Uiso 1 1 calc R . .
H20C H 0.3452 0.0364 0.0026 0.077 Uiso 1 1 calc R . .
C5 C 0.1069(3) 0.17000(19) 0.11909(19) 0.0252(8) Uani 1 1 d . . .
C70 C 0.2862(4) 0.7530(2) 0.2714(3) 0.0537(12) Uani 1 1 d . . .
C62 C 0.2036(3) 0.5723(2) 0.4374(3) 0.0608(13) Uani 1 1 d . . .
H62A H 0.1550 0.5870 0.4676 0.091 Uiso 1 1 calc R . .
H62B H 0.1931 0.5931 0.3957 0.091 Uiso 1 1 calc R . .
H62C H 0.2799 0.5928 0.4663 0.091 Uiso 1 1 calc R . .
C74 C 0.1099(4) 0.7091(2) 0.1793(3) 0.0555(13) Uani 1 1 d . . .
H74 H 0.0322 0.6954 0.1673 0.067 Uiso 1 1 calc R . .
C50 C 0.1703(3) 0.3181(2) -0.0105(2) 0.0537(12) Uani 1 1 d . . .
H50A H 0.0918 0.2958 -0.0332 0.081 Uiso 1 1 calc R . .
H50B H 0.1973 0.2870 0.0195 0.081 Uiso 1 1 calc R . .
H50C H 0.2095 0.3190 -0.0485 0.081 Uiso 1 1 calc R . .
C42 C 0.5098(3) 0.4644(2) 0.0927(2) 0.0441(10) Uani 1 1 d . . .
H42 H 0.5675 0.4654 0.0691 0.053 Uiso 1 1 calc R . .
C31 C 0.3208(3) 0.0449(3) 0.4921(3) 0.0656(14) Uani 1 1 d . . .
H31A H 0.3965 0.0701 0.5208 0.098 Uiso 1 1 calc R . .
H31B H 0.3190 -0.0019 0.4556 0.098 Uiso 1 1 calc R . .
H31C H 0.2756 0.0317 0.5244 0.098 Uiso 1 1 calc R . .
C54 C -0.1414(3) 0.3947(2) 0.3524(2) 0.0421(10) Uani 1 1 d . . .
H54 H -0.1990 0.3849 0.3753 0.051 Uiso 1 1 calc R . .
C47 C 0.5670(3) 0.4873(3) 0.3282(2) 0.0552(12) Uani 1 1 d . . .
H47A H 0.5469 0.4314 0.3075 0.083 Uiso 1 1 calc R . .
H47B H 0.5724 0.5000 0.3806 0.083 Uiso 1 1 calc R . .
H47C H 0.6377 0.5096 0.3203 0.083 Uiso 1 1 calc R . .
C19 C 0.3190(3) -0.0903(2) 0.0550(2) 0.0580(12) Uani 1 1 d . . .
H19A H 0.3718 -0.0921 0.0253 0.087 Uiso 1 1 calc R . .
H19B H 0.2451 -0.1170 0.0240 0.087 Uiso 1 1 calc R . .
H19C H 0.3371 -0.1154 0.0929 0.087 Uiso 1 1 calc R . .
C58 C -0.1489(4) 0.2793(2) 0.1237(3) 0.0640(14) Uani 1 1 d . . .
H58A H -0.0993 0.2555 0.1499 0.096 Uiso 1 1 calc R . .
H58B H -0.1508 0.2645 0.0719 0.096 Uiso 1 1 calc R . .
H58C H -0.2227 0.2619 0.1296 0.096 Uiso 1 1 calc R . .
C22 C 0.6124(4) 0.0848(3) 0.3958(3) 0.0781(16) Uani 1 1 d . . .
H22A H 0.5626 0.0330 0.3768 0.117 Uiso 1 1 calc R . .
H22B H 0.6186 0.1045 0.4479 0.117 Uiso 1 1 calc R . .
H22C H 0.6849 0.0830 0.3884 0.117 Uiso 1 1 calc R . .
C61 C 0.2027(3) 0.4489(3) 0.4745(2) 0.0577(12) Uani 1 1 d . . .
H61A H 0.1588 0.4633 0.5085 0.087 Uiso 1 1 calc R . .
H61B H 0.2806 0.4695 0.4997 0.087 Uiso 1 1 calc R . .
H61C H 0.1853 0.3928 0.4566 0.087 Uiso 1 1 calc R . .
C73 C 0.1635(4) 0.7071(3) 0.1237(3) 0.0659(14) Uani 1 1 d . . .
H73 H 0.1225 0.6921 0.0743 0.079 Uiso 1 1 calc R . .
C23 C 0.6386(3) 0.2236(2) 0.3894(3) 0.0583(13) Uani 1 1 d . . .
H23A H 0.7153 0.2255 0.3904 0.087 Uiso 1 1 calc R . .
H23B H 0.6323 0.2423 0.4392 0.087 Uiso 1 1 calc R . .
H23C H 0.6133 0.2560 0.3604 0.087 Uiso 1 1 calc R . .
C59 C -0.1930(4) 0.4066(3) 0.1212(3) 0.0760(15) Uani 1 1 d . . .
H59A H -0.2608 0.3920 0.1359 0.114 Uiso 1 1 calc R . .
H59B H -0.2085 0.3892 0.0680 0.114 Uiso 1 1 calc R . .
H59C H -0.1637 0.4625 0.1383 0.114 Uiso 1 1 calc R . .
C49 C 0.1566(4) 0.4546(3) -0.0078(3) 0.0753(16) Uani 1 1 d . . .
H49A H 0.1676 0.5063 0.0241 0.113 Uiso 1 1 calc R . .
H49B H 0.0793 0.4336 -0.0345 0.113 Uiso 1 1 calc R . .
H49C H 0.2018 0.4569 -0.0424 0.113 Uiso 1 1 calc R . .
C35 C -0.0571(4) -0.1268(2) 0.1756(2) 0.0615(13) Uani 1 1 d . . .
H35A H -0.0025 -0.1514 0.1949 0.092 Uiso 1 1 calc R . .
H35B H -0.0772 -0.1445 0.1222 0.092 Uiso 1 1 calc R . .
H35C H -0.1224 -0.1401 0.1932 0.092 Uiso 1 1 calc R . .
C64 C -0.0646(5) 0.7623(4) 0.3300(4) 0.0809(17) Uani 1 1 d . . .
H64 H -0.1065 0.7748 0.2909 0.097 Uiso 1 1 calc R . .
C76 C 0.3510(4) 0.7779(3) 0.3528(3) 0.0852(18) Uani 1 1 d . . .
H76A H 0.3922 0.7407 0.3614 0.128 Uiso 1 1 calc R . .
H76B H 0.2997 0.7799 0.3836 0.128 Uiso 1 1 calc R . .
H76C H 0.4020 0.8287 0.3647 0.128 Uiso 1 1 calc R . .
C72 C 0.2797(4) 0.7277(3) 0.1416(3) 0.0723(15) Uani 1 1 d . . .
H72 H 0.3170 0.7259 0.1043 0.087 Uiso 1 1 calc R . .
C46 C 0.5112(5) 0.6095(3) 0.3176(3) 0.0876(18) Uani 1 1 d . . .
H46A H 0.5785 0.6294 0.3045 0.131 Uiso 1 1 calc R . .
H46B H 0.5238 0.6262 0.3707 0.131 Uiso 1 1 calc R . .
H46C H 0.4525 0.6291 0.2950 0.131 Uiso 1 1 calc R . .
C32 C 0.2866(4) 0.1791(2) 0.5090(2) 0.0655(14) Uani 1 1 d . . .
H32A H 0.2502 0.1702 0.5469 0.098 Uiso 1 1 calc R . .
H32B H 0.2524 0.2114 0.4838 0.098 Uiso 1 1 calc R . .
H32C H 0.3643 0.2051 0.5314 0.098 Uiso 1 1 calc R . .
C71 C 0.3398(4) 0.7510(2) 0.2156(3) 0.0610(15) Uani 1 1 d . . .
H71 H 0.4175 0.7655 0.2276 0.073 Uiso 1 1 calc R . .
C82 C 0.5928(4) 0.8711(4) 0.1606(5) 0.0839(19) Uani 1 1 d . . .
H82 H 0.5742 0.9009 0.1291 0.101 Uiso 1 1 calc R . .
C78 C 0.6161(5) 0.7488(4) 0.1789(5) 0.093(2) Uani 1 1 d . . .
H78 H 0.6126 0.6960 0.1611 0.112 Uiso 1 1 calc R . .
C80 C 0.6493(4) 0.8661(4) 0.2811(4) 0.0819(18) Uani 1 1 d . . .
H80 H 0.6690 0.8912 0.3318 0.098 Uiso 1 1 calc R . .
C81 C 0.6217(4) 0.9047(4) 0.2323(5) 0.094(2) Uani 1 1 d . . .
H81 H 0.6230 0.9571 0.2497 0.113 Uiso 1 1 calc R . .
C69 C -0.1483(5) 0.6202(4) 0.2767(6) 0.227(6) Uani 1 1 d . . .
H69A H -0.2257 0.6202 0.2659 0.341 Uiso 1 1 calc R . .
H69B H -0.1391 0.5781 0.2974 0.341 Uiso 1 1 calc R . .
H69C H -0.1241 0.6134 0.2317 0.341 Uiso 1 1 calc R . .
C79 C 0.6486(4) 0.7887(5) 0.2558(5) 0.101(2) Uani 1 1 d . . .
H79 H 0.6699 0.7622 0.2898 0.121 Uiso 1 1 calc R . .
C63 C -0.0852(7) 0.6906(5) 0.3271(7) 0.181(5) Uani 1 1 d . . .
C77 C 0.5885(5) 0.7955(5) 0.1297(4) 0.094(2) Uani 1 1 d . . .
C65 C 0.0170(7) 0.8281(5) 0.3875(5) 0.130(3) Uani 1 1 d . . .
H65 H 0.0253 0.8792 0.3849 0.155 Uiso 1 1 calc R . .
C66 C 0.0816(6) 0.8115(5) 0.4461(4) 0.117(3) Uani 1 1 d . . .
H66 H 0.1372 0.8492 0.4845 0.140 Uiso 1 1 calc R . .
C83 C 0.5525(7) 0.7600(6) 0.0525(5) 0.218(5) Uani 1 1 d . . .
H83A H 0.5303 0.7968 0.0280 0.328 Uiso 1 1 calc R . .
H83B H 0.4902 0.7152 0.0416 0.328 Uiso 1 1 calc R . .
H83C H 0.6125 0.7437 0.0351 0.328 Uiso 1 1 calc R . .
O3 O 0.11982(17) 0.24349(12) 0.13993(13) 0.0293(6) Uani 1 1 d . . .
C68 C -0.0239(7) 0.6732(5) 0.3888(5) 0.123(3) Uiso 1 1 d . . .
H68 H -0.0382 0.6222 0.3923 0.148 Uiso 1 1 calc R . .
C67 C 0.0529(7) 0.7296(6) 0.4407(5) 0.151(3) Uiso 1 1 d . . .
H67 H 0.0936 0.7147 0.4785 0.181 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Rh1 O1 89.92(9) . . ?
O5 Rh1 O8 174.11(8) . . ?
O1 Rh1 O8 89.75(9) . . ?
O5 Rh1 O4 89.46(9) . . ?
O1 Rh1 O4 174.52(8) . . ?
O8 Rh1 O4 90.30(9) . . ?
O5 Rh1 C9 93.56(9) . . ?
O1 Rh1 C9 94.19(10) . . ?
O8 Rh1 C9 92.33(9) . . ?
O4 Rh1 C9 91.29(10) . . ?
O5 Rh1 Rh2 87.30(6) . . ?
O1 Rh1 Rh2 87.49(6) . . ?
O8 Rh1 Rh2 86.81(6) . . ?
O4 Rh1 Rh2 87.05(6) . . ?
C9 Rh1 Rh2 178.12(8) . . ?
O7 Rh2 O6 173.83(8) . . ?
O7 Rh2 O3 89.78(9) . . ?
O6 Rh2 O3 89.36(9) . . ?
O7 Rh2 O2 90.31(9) . . ?
O6 Rh2 O2 89.89(9) . . ?
O3 Rh2 O2 173.91(8) . . ?
O7 Rh2 C36 92.44(9) . . ?
O6 Rh2 C36 93.71(10) . . ?
O3 Rh2 C36 93.29(10) . . ?
O2 Rh2 C36 92.80(10) . . ?
O7 Rh2 Rh1 87.00(6) . . ?
O6 Rh2 Rh1 86.85(6) . . ?
O3 Rh2 Rh1 87.18(6) . . ?
O2 Rh2 Rh1 86.73(6) . . ?
C36 Rh2 Rh1 179.27(8) . . ?
C9 N2 C11 112.3(2) . . ?
C9 N2 C24 127.6(3) . . ?
C11 N2 C24 120.0(3) . . ?
C9 N1 C10 112.0(2) . . ?
C9 N1 C12 127.9(2) . . ?
C10 N1 C12 120.2(2) . . ?
C36 N3 C37 112.9(3) . . ?
C36 N3 C39 127.3(3) . . ?
C37 N3 C39 119.7(3) . . ?
C36 N4 C38 111.5(3) . . ?
C36 N4 C51 129.1(3) . . ?
C38 N4 C51 119.5(3) . . ?
C7 O2 Rh2 119.9(2) . . ?
C7 O1 Rh1 119.7(2) . . ?
C3 O7 Rh2 120.1(2) . . ?
C1 O6 Rh2 119.8(2) . . ?
C5 O4 Rh1 119.5(2) . . ?
C1 O5 Rh1 119.8(2) . . ?
C17 C12 C13 123.0(3) . . ?
C17 C12 N1 118.0(3) . . ?
C13 C12 N1 118.9(3) . . ?
C3 O8 Rh1 119.7(2) . . ?
C29 C24 C25 123.2(3) . . ?
C29 C24 N2 118.5(3) . . ?
C25 C24 N2 118.2(3) . . ?
N2 C9 N1 102.5(2) . . ?
N2 C9 Rh1 129.0(2) . . ?
N1 C9 Rh1 128.2(2) . . ?
C39 C40 C41 117.2(3) . . ?
C39 C40 C48 122.4(3) . . ?
C41 C40 C48 120.4(3) . . ?
C52 C51 C56 123.0(3) . . ?
C52 C51 N4 118.5(3) . . ?
C56 C51 N4 118.4(3) . . ?
C44 C39 C40 123.4(3) . . ?
C44 C39 N3 118.7(3) . . ?
C40 C39 N3 117.8(3) . . ?
C37 C38 N4 107.1(3) . . ?
C37 C38 H38 126.5 . . ?
N4 C38 H38 126.5 . . ?
C10 C11 N2 107.1(3) . . ?
C10 C11 H11 126.5 . . ?
N2 C11 H11 126.5 . . ?
C53 C52 C51 116.9(3) . . ?
C53 C52 C60 121.7(4) . . ?
C51 C52 C60 121.4(3) . . ?
C12 C17 C16 117.0(3) . . ?
C12 C17 C18 122.3(3) . . ?
C16 C17 C18 120.6(3) . . ?
C24 C25 C26 116.7(3) . . ?
C24 C25 C33 122.6(3) . . ?
C26 C25 C33 120.7(3) . . ?
C38 C37 N3 106.1(3) . . ?
C38 C37 H37 127.0 . . ?
N3 C37 H37 127.0 . . ?
C27 C26 C25 121.7(3) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C42 C43 C44 121.9(4) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C55 C56 C51 116.7(4) . . ?
C55 C56 C57 120.5(3) . . ?
C51 C56 C57 122.8(3) . . ?
N3 C36 N4 102.5(2) . . ?
N3 C36 Rh2 129.4(2) . . ?
N4 C36 Rh2 128.0(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C54 C53 C52 122.0(4) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C11 C10 N1 106.1(3) . . ?
C11 C10 H10 127.0 . . ?
N1 C10 H10 127.0 . . ?
C42 C41 C40 120.8(4) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C25 C33 C35 111.3(3) . . ?
C25 C33 C34 110.9(3) . . ?
C35 C33 C34 109.9(3) . . ?
C25 C33 H33 108.2 . . ?
C35 C33 H33 108.2 . . ?
C34 C33 H33 108.2 . . ?
C24 C29 C28 117.3(3) . . ?
C24 C29 C30 121.3(3) . . ?
C28 C29 C30 121.5(3) . . ?
C14 C13 C12 116.9(4) . . ?
C14 C13 C21 121.7(3) . . ?
C12 C13 C21 121.4(3) . . ?
C49 C48 C40 111.5(3) . . ?
C49 C48 C50 110.9(3) . . ?
C40 C48 C50 111.0(3) . . ?
C49 C48 H48 107.8 . . ?
C40 C48 H48 107.8 . . ?
C50 C48 H48 107.8 . . ?
C13 C21 C23 112.6(3) . . ?
C13 C21 C22 111.3(3) . . ?
C23 C21 C22 110.3(3) . . ?
C13 C21 H21 107.5 . . ?
C23 C21 H21 107.5 . . ?
C22 C21 H21 107.5 . . ?
C39 C44 C43 116.3(4) . . ?
C39 C44 C45 122.2(3) . . ?
C43 C44 C45 121.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C61 C60 C52 112.5(3) . . ?
C61 C60 C62 110.0(3) . . ?
C52 C60 C62 111.5(3) . . ?
C61 C60 H60 107.5 . . ?
C52 C60 H60 107.5 . . ?
C62 C60 H60 107.5 . . ?
C29 C30 C31 110.2(3) . . ?
C29 C30 C32 112.1(3) . . ?
C31 C30 C32 111.1(4) . . ?
C29 C30 H30 107.8 . . ?
C31 C30 H30 107.8 . . ?
C32 C30 H30 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C54 C55 C56 122.1(3) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C15 C16 C17 121.1(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
O2 C7 O1 126.2(3) . . ?
O2 C7 C8 116.9(3) . . ?
O1 C7 C8 117.0(3) . . ?
C20 C18 C17 111.0(3) . . ?
C20 C18 C19 111.3(3) . . ?
C17 C18 C19 111.7(3) . . ?
C20 C18 H18 107.6 . . ?
C17 C18 H18 107.6 . . ?
C19 C18 H18 107.6 . . ?
C74 C75 C70 119.8(4) . . ?
C74 C75 H75 120.1 . . ?
C70 C75 H75 120.1 . . ?
C56 C57 C58 110.8(3) . . ?
C56 C57 C59 112.1(3) . . ?
C58 C57 C59 110.1(3) . . ?
C56 C57 H57 107.9 . . ?
C58 C57 H57 107.9 . . ?
C59 C57 H57 107.9 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C44 C45 C46 111.0(3) . . ?
C44 C45 C47 113.0(3) . . ?
C46 C45 C47 110.8(3) . . ?
C44 C45 H45 107.3 . . ?
C46 C45 H45 107.3 . . ?
C47 C45 H45 107.3 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
O7 C3 O8 126.3(3) . . ?
O7 C3 C4 117.8(3) . . ?
O8 C3 C4 115.9(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C1 O6 126.3(3) . . ?
O5 C1 C2 116.8(3) . . ?
O6 C1 C2 116.9(3) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C5 O3 126.7(3) . . ?
O4 C5 C6 116.9(3) . . ?
O3 C5 C6 116.4(3) . . ?
C71 C70 C75 119.2(5) . . ?
C71 C70 C76 121.5(4) . . ?
C75 C70 C76 119.2(5) . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C73 C74 C75 121.0(4) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 H74 119.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C55 C54 C53 119.2(3) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C74 C73 C72 119.4(5) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C63 C64 C65 127.8(9) . . ?
C63 C64 H64 116.1 . . ?
C65 C64 H64 116.1 . . ?
C70 C76 H76A 109.5 . . ?
C70 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C70 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C72 C73 119.6(5) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C70 C71 C72 121.0(4) . . ?
C70 C71 H71 119.5 . . ?
C72 C71 H71 119.5 . . ?
C81 C82 C77 123.6(7) . . ?
C81 C82 H82 118.2 . . ?
C77 C82 H82 118.2 . . ?
C79 C78 C77 115.6(6) . . ?
C79 C78 H78 122.2 . . ?
C77 C78 H78 122.2 . . ?
C81 C80 C79 119.4(7) . . ?
C81 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
C82 C81 C80 122.0(7) . . ?
C82 C81 H81 119.0 . . ?
C80 C81 H81 119.0 . . ?
C63 C69 H69A 109.5 . . ?
C63 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C63 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C80 C79 C78 121.3(6) . . ?
C80 C79 H79 119.4 . . ?
C78 C79 H79 119.4 . . ?
C64 C63 C69 137.3(14) . . ?
C64 C63 C68 115.2(10) . . ?
C69 C63 C68 107.4(10) . . ?
C82 C77 C83 122.4(9) . . ?
C82 C77 C78 118.1(6) . . ?
C83 C77 C78 119.4(8) . . ?
C66 C65 C64 117.6(7) . . ?
C66 C65 H65 121.2 . . ?
C64 C65 H65 121.2 . . ?
C65 C66 C67 112.1(7) . . ?
C65 C66 H66 124.0 . . ?
C67 C66 H66 124.0 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C5 O3 Rh2 119.5(2) . . ?
C67 C68 C63 119.4(9) . . ?
C67 C68 H68 120.3 . . ?
C63 C68 H68 120.3 . . ?
C68 C67 C66 127.7(9) . . ?
C68 C67 H67 116.2 . . ?
C66 C67 H67 116.1 . . ?
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 O5 2.044(2) . ?
Rh1 O1 2.049(2) . ?
Rh1 O8 2.050(2) . ?
Rh1 O4 2.060(2) . ?
Rh1 C9 2.228(3) . ?
Rh1 Rh2 2.4731(3) . ?
Rh2 O7 2.045(2) . ?
Rh2 O6 2.052(2) . ?
Rh2 O3 2.054(2) . ?
Rh2 O2 2.061(2) . ?
Rh2 C36 2.244(3) . ?
N2 C9 1.356(4) . ?
N2 C11 1.388(4) . ?
N2 C24 1.457(4) . ?
N1 C9 1.382(4) . ?
N1 C10 1.391(4) . ?
N1 C12 1.453(4) . ?
N3 C36 1.355(4) . ?
N3 C37 1.397(4) . ?
N3 C39 1.461(4) . ?
N4 C36 1.379(4) . ?
N4 C38 1.397(4) . ?
N4 C51 1.451(4) . ?
O2 C7 1.269(4) . ?
O1 C7 1.272(4) . ?
O7 C3 1.255(4) . ?
O6 C1 1.269(4) . ?
O4 C5 1.266(4) . ?
O5 C1 1.269(4) . ?
C12 C17 1.399(5) . ?
C12 C13 1.406(4) . ?
O8 C3 1.269(4) . ?
C24 C29 1.399(5) . ?
C24 C25 1.401(4) . ?
C40 C39 1.403(5) . ?
C40 C41 1.401(5) . ?
C40 C48 1.528(5) . ?
C51 C52 1.399(5) . ?
C51 C56 1.404(5) . ?
C39 C44 1.400(5) . ?
C38 C37 1.334(4) . ?
C38 H38 0.9300 . ?
C11 C10 1.343(4) . ?
C11 H11 0.9300 . ?
C52 C53 1.393(5) . ?
C52 C60 1.523(5) . ?
C17 C16 1.403(4) . ?
C17 C18 1.527(5) . ?
C25 C26 1.402(4) . ?
C25 C33 1.525(5) . ?
C37 H37 0.9300 . ?
C26 C27 1.359(5) . ?
C26 H26 0.9300 . ?
C43 C42 1.374(5) . ?
C43 C44 1.407(5) . ?
C43 H43 0.9300 . ?
C56 C55 1.398(5) . ?
C56 C57 1.525(5) . ?
C2 C1 1.508(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C53 C54 1.386(5) . ?
C53 H53 0.9300 . ?
C10 H10 0.9300 . ?
C41 C42 1.390(5) . ?
C41 H41 0.9300 . ?
C33 C35 1.534(5) . ?
C33 C34 1.536(5) . ?
C33 H33 0.9800 . ?
C29 C28 1.395(4) . ?
C29 C30 1.531(5) . ?
C13 C14 1.390(5) . ?
C13 C21 1.520(5) . ?
C48 C49 1.517(6) . ?
C48 C50 1.539(5) . ?
C48 H48 0.9800 . ?
C21 C23 1.534(5) . ?
C21 C22 1.532(5) . ?
C21 H21 0.9800 . ?
C44 C45 1.503(5) . ?
C8 C7 1.508(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C60 C61 1.523(5) . ?
C60 C62 1.543(5) . ?
C60 H60 0.9800 . ?
C30 C31 1.531(5) . ?
C30 C32 1.534(5) . ?
C30 H30 0.9800 . ?
C4 C3 1.514(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 C5 1.518(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C55 C54 1.376(5) . ?
C55 H55 0.9300 . ?
C16 C15 1.383(5) . ?
C16 H16 0.9300 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9300 . ?
C18 C20 1.524(5) . ?
C18 C19 1.531(5) . ?
C18 H18 0.9800 . ?
C75 C74 1.386(6) . ?
C75 C70 1.393(5) . ?
C75 H75 0.9300 . ?
C57 C58 1.528(5) . ?
C57 C59 1.527(5) . ?
C57 H57 0.9800 . ?
C27 C28 1.400(5) . ?
C27 H27 0.9300 . ?
C45 C46 1.519(5) . ?
C45 C47 1.530(5) . ?
C45 H45 0.9800 . ?
C15 H15 0.9300 . ?
C28 H28 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C5 O3 1.269(4) . ?
C70 C71 1.372(6) . ?
C70 C76 1.523(6) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C74 C73 1.368(6) . ?
C74 H74 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C42 H42 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C54 H54 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C73 C72 1.391(6) . ?
C73 H73 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C64 C63 1.265(9) . ?
C64 C65 1.461(9) . ?
C64 H64 0.9300 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C72 C71 1.388(7) . ?
C72 H72 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C71 H71 0.9300 . ?
C82 C81 1.308(8) . ?
C82 C77 1.349(8) . ?
C82 H82 0.9300 . ?
C78 C79 1.414(8) . ?
C78 C77 1.450(9) . ?
C78 H78 0.9300 . ?
C80 C81 1.331(8) . ?
C80 C79 1.376(8) . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
C69 C63 1.380(10) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C79 H79 0.9300 . ?
C63 C68 1.419(13) . ?
C77 C83 1.407(9) . ?
C65 C66 1.385(9) . ?
C65 H65 0.9300 . ?
C66 C67 1.435(10) . ?
C66 H66 0.9300 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C68 C67 1.310(10) . ?
C68 H68 0.9300 . ?
C67 H67 0.9300 . ?
