#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/90/4109067.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_4109067
loop_
_publ_author_name
'Simon K. Brayshaw'
'Andrew Harrison'
'J. Scott McIndoe'
'Frank Marken'
'Paul R. Raithby'
'John E. Warren'
'Andrew S. Weller'
_publ_section_title
;
 Sequential Reduction of High Hydride Count Octahedral Rhodium Clusters
 [Rh6(PR3)6H12][BArF4]2: Redox-Switchable Hydrogen Storage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1793
_journal_page_last               1804
_journal_paper_doi               10.1021/ja066940m
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C108 H210 P6 Rh6, C32 H12 B F24, 5.5(C7 H8)'
_chemical_formula_sum            'C178.5 H265.5 B F24 P6 Rh6'
_chemical_formula_weight         3681.50
_chemical_name_common            Cy-[H12]+
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 90.13
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.34200(10)
_cell_length_b                   24.4480(2)
_cell_length_c                   35.3600(3)
_cell_measurement_reflns_used    188199
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      2.91
_cell_volume                     17585.2(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
'Collect, Nonius program suite version 1.9 (1997)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP3 for Windows - L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material  'SHELX97-2, G. M. Sheldrick'
_computing_structure_refinement
;
 SHELX97-2 Program for Crystal Structure Analysis. G. M. Sheldrick,
 Institut f. Anorg. Chemie der Universität, Tammanstrasse 4, 
 D-3400 Göttingen, Germany, 1998.
;
_computing_structure_solution
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '770 1.0 degree images with φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            188785
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       slab
_exptl_crystal_F_000             7670
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.903
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2222
_refine_ls_number_reflns         43989
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0363P)²+18.2124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                24422
_reflns_number_total             43989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066940msi20060927_050208_1.cif
_cod_data_source_block           h06asw5
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C178.50 H265.50 B F24 P6 Rh6'
_cod_database_code               4109067
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.264796(11) 0.799518(9) 0.787615(7) 0.01608(6) Uani 1 1 d . . .
Rh2 Rh 0.265916(11) 0.687878(9) 0.787188(7) 0.01522(6) Uani 1 1 d . . .
Rh3 Rh 0.343412(11) 0.744292(9) 0.737170(7) 0.01573(6) Uani 1 1 d . . .
Rh4 Rh 0.157071(11) 0.758892(9) 0.261277(7) 0.01518(6) Uani 1 1 d . . .
Rh5 Rh 0.235579(11) 0.702228(9) 0.212362(7) 0.01483(5) Uani 1 1 d . . .
Rh6 Rh 0.236546(11) 0.814118(9) 0.211870(7) 0.01585(6) Uani 1 1 d . . .
P1 P 0.27657(4) 0.86424(3) 0.83232(2) 0.01847(18) Uani 1 1 d . . .
P2 P 0.28479(4) 0.61985(3) 0.82878(2) 0.01696(17) Uani 1 1 d . . .
P3 P 0.45079(4) 0.74774(3) 0.72113(2) 0.01917(18) Uani 1 1 d . . .
P4 P 0.04933(4) 0.76205(3) 0.27552(2) 0.01750(17) Uani 1 1 d . . .
P5 P 0.21829(4) 0.63508(3) 0.17001(2) 0.01739(17) Uani 1 1 d . . .
P6 P 0.22531(4) 0.87765(3) 0.16617(2) 0.01893(18) Uani 1 1 d . . .
C1 C 0.19796(15) 0.89784(12) 0.84609(9) 0.0225(7) Uani 1 1 d . . .
H1 H 0.1701 0.8676 0.8564 0.027 Uiso 1 1 calc R . .
C2 C 0.15762(16) 0.92183(13) 0.81307(10) 0.0286(8) Uani 1 1 d . . .
H2A H 0.1828 0.9519 0.8011 0.034 Uiso 1 1 calc R . .
H2B H 0.1503 0.8931 0.7938 0.034 Uiso 1 1 calc R . .
C3 C 0.09075(17) 0.94385(14) 0.82665(11) 0.0350(9) Uani 1 1 d . . .
H3A H 0.0679 0.9619 0.8053 0.042 Uiso 1 1 calc R . .
H3B H 0.0631 0.9129 0.8352 0.042 Uiso 1 1 calc R . .
C4 C 0.09882(17) 0.98459(14) 0.85901(11) 0.0376(9) Uani 1 1 d . . .
H4A H 0.1230 1.0171 0.8499 0.045 Uiso 1 1 calc R . .
H4B H 0.0550 0.9967 0.8678 0.045 Uiso 1 1 calc R . .
C5 C 0.13601(17) 0.95867(14) 0.89163(11) 0.0349(9) Uani 1 1 d . . .
H5A H 0.1107 0.9272 0.9015 0.042 Uiso 1 1 calc R . .
H5B H 0.1411 0.9857 0.9123 0.042 Uiso 1 1 calc R . .
C6 C 0.20357(16) 0.93932(13) 0.87873(10) 0.0305(8) Uani 1 1 d . . .
H6A H 0.2269 0.9221 0.9003 0.037 Uiso 1 1 calc R . .
H6B H 0.2297 0.9712 0.8703 0.037 Uiso 1 1 calc R . .
C7 C 0.33895(15) 0.91774(12) 0.82047(9) 0.0229(7) Uani 1 1 d . . .
H7 H 0.3772 0.8971 0.8099 0.028 Uiso 1 1 calc R . .
C8 C 0.36772(17) 0.95183(13) 0.85311(10) 0.0307(8) Uani 1 1 d . . .
H8A H 0.3321 0.9731 0.8652 0.037 Uiso 1 1 calc R . .
H8B H 0.3867 0.9270 0.8724 0.037 Uiso 1 1 calc R . .
C9 C 0.42077(17) 0.99090(13) 0.83915(10) 0.0332(8) Uani 1 1 d . . .
H9A H 0.4354 1.0142 0.8605 0.040 Uiso 1 1 calc R . .
H9B H 0.4591 0.9694 0.8305 0.040 Uiso 1 1 calc R . .
C10 C 0.39742(18) 1.02724(14) 0.80697(11) 0.0372(9) Uani 1 1 d . . .
H10A H 0.4343 1.0501 0.7980 0.045 Uiso 1 1 calc R . .
H10B H 0.3622 1.0518 0.8161 0.045 Uiso 1 1 calc R . .
C11 C 0.3714(2) 0.99228(15) 0.77450(11) 0.0433(10) Uani 1 1 d . . .
H11A H 0.4076 0.9697 0.7641 0.052 Uiso 1 1 calc R . .
H11B H 0.3548 1.0163 0.7540 0.052 Uiso 1 1 calc R . .
C12 C 0.31611(17) 0.95512(14) 0.78829(10) 0.0341(9) Uani 1 1 d . . .
H12A H 0.3002 0.9324 0.7670 0.041 Uiso 1 1 calc R . .
H12B H 0.2790 0.9779 0.7972 0.041 Uiso 1 1 calc R . .
C13 C 0.30685(15) 0.83851(12) 0.87841(9) 0.0234(7) Uani 1 1 d . . .
H13 H 0.3159 0.8713 0.8945 0.028 Uiso 1 1 calc R . .
C14 C 0.25771(16) 0.80296(13) 0.90028(9) 0.0273(8) Uani 1 1 d . . .
H14A H 0.2486 0.7690 0.8859 0.033 Uiso 1 1 calc R . .
H14B H 0.2158 0.8230 0.9034 0.033 Uiso 1 1 calc R . .
C15 C 0.28625(18) 0.78851(14) 0.93927(10) 0.0354(9) Uani 1 1 d . . .
H15A H 0.2909 0.8223 0.9544 0.042 Uiso 1 1 calc R . .
H15B H 0.2554 0.7639 0.9526 0.042 Uiso 1 1 calc R . .
C16 C 0.35305(19) 0.76060(15) 0.93615(10) 0.0405(10) Uani 1 1 d . . .
H16A H 0.3714 0.7550 0.9618 0.049 Uiso 1 1 calc R . .
H16B H 0.3473 0.7242 0.9243 0.049 Uiso 1 1 calc R . .
C17 C 0.40126(18) 0.79406(15) 0.91288(10) 0.0374(9) Uani 1 1 d . . .
H17A H 0.4425 0.7731 0.9096 0.045 Uiso 1 1 calc R . .
H17B H 0.4120 0.8283 0.9265 0.045 Uiso 1 1 calc R . .
C18 C 0.37237(16) 0.80808(13) 0.87402(10) 0.0278(8) Uani 1 1 d . . .
H18A H 0.3653 0.7740 0.8594 0.033 Uiso 1 1 calc R . .
H18B H 0.4037 0.8313 0.8599 0.033 Uiso 1 1 calc R . .
C19 C 0.25456(15) 0.63531(12) 0.87734(8) 0.0214(7) Uani 1 1 d . . .
H19 H 0.2689 0.6738 0.8823 0.026 Uiso 1 1 calc R . .
C20 C 0.17939(16) 0.63716(14) 0.87932(9) 0.0287(8) Uani 1 1 d . . .
H20A H 0.1623 0.6605 0.8586 0.034 Uiso 1 1 calc R . .
H20B H 0.1616 0.5998 0.8757 0.034 Uiso 1 1 calc R . .
C21 C 0.15636(17) 0.65969(15) 0.91716(10) 0.0349(9) Uani 1 1 d . . .
H21A H 0.1718 0.6979 0.9200 0.042 Uiso 1 1 calc R . .
H21B H 0.1077 0.6600 0.9178 0.042 Uiso 1 1 calc R . .
C22 C 0.18222(18) 0.62555(15) 0.94997(9) 0.0356(9) Uani 1 1 d . . .
H22A H 0.1638 0.5881 0.9485 0.043 Uiso 1 1 calc R . .
H22B H 0.1681 0.6420 0.9742 0.043 Uiso 1 1 calc R . .
C23 C 0.25713(17) 0.62284(15) 0.94864(9) 0.0338(8) Uani 1 1 d . . .
H23A H 0.2729 0.5983 0.9690 0.041 Uiso 1 1 calc R . .
H23B H 0.2753 0.6598 0.9535 0.041 Uiso 1 1 calc R . .
C24 C 0.28287(17) 0.60210(14) 0.91062(9) 0.0298(8) Uani 1 1 d . . .
H24A H 0.2708 0.5631 0.9075 0.036 Uiso 1 1 calc R . .
H24B H 0.3314 0.6047 0.9104 0.036 Uiso 1 1 calc R . .
C25 C 0.25301(15) 0.55201(11) 0.81282(9) 0.0211(7) Uani 1 1 d . . .
H25 H 0.2779 0.5435 0.7892 0.025 Uiso 1 1 calc R . .
C26 C 0.18002(16) 0.55188(12) 0.80094(9) 0.0253(7) Uani 1 1 d . . .
H26A H 0.1522 0.5595 0.8233 0.030 Uiso 1 1 calc R . .
H26B H 0.1723 0.5811 0.7821 0.030 Uiso 1 1 calc R . .
C27 C 0.16087(17) 0.49650(12) 0.78394(9) 0.0279(8) Uani 1 1 d . . .
H27A H 0.1133 0.4966 0.7778 0.034 Uiso 1 1 calc R . .
H27B H 0.1854 0.4908 0.7601 0.034 Uiso 1 1 calc R . .
C28 C 0.17564(18) 0.44944(13) 0.81104(10) 0.0337(8) Uani 1 1 d . . .
H28A H 0.1484 0.4532 0.8340 0.040 Uiso 1 1 calc R . .
H28B H 0.1644 0.4142 0.7988 0.040 Uiso 1 1 calc R . .
C29 C 0.24816(17) 0.44953(13) 0.82196(10) 0.0331(8) Uani 1 1 d . . .
H29A H 0.2752 0.4430 0.7992 0.040 Uiso 1 1 calc R . .
H29B H 0.2568 0.4195 0.8401 0.040 Uiso 1 1 calc R . .
C30 C 0.26765(17) 0.50406(12) 0.83980(10) 0.0292(8) Uani 1 1 d . . .
H30A H 0.3151 0.5036 0.8460 0.035 Uiso 1 1 calc R . .
H30B H 0.2430 0.5093 0.8636 0.035 Uiso 1 1 calc R . .
C31 C 0.37308(15) 0.60401(12) 0.83717(9) 0.0200(7) Uani 1 1 d . . .
H31 H 0.3747 0.5768 0.8583 0.024 Uiso 1 1 calc R . .
C32 C 0.40839(15) 0.57790(12) 0.80357(9) 0.0228(7) Uani 1 1 d . . .
H32A H 0.4097 0.6041 0.7822 0.027 Uiso 1 1 calc R . .
H32B H 0.3840 0.5450 0.7952 0.027 Uiso 1 1 calc R . .
C33 C 0.47847(15) 0.56192(13) 0.81478(10) 0.0285(8) Uani 1 1 d . . .
H33A H 0.5013 0.5464 0.7925 0.034 Uiso 1 1 calc R . .
H33B H 0.4768 0.5333 0.8345 0.034 Uiso 1 1 calc R . .
C34 C 0.51769(16) 0.61107(13) 0.82973(10) 0.0309(8) Uani 1 1 d . . .
H34A H 0.5612 0.5985 0.8389 0.037 Uiso 1 1 calc R . .
H34B H 0.5251 0.6374 0.8089 0.037 Uiso 1 1 calc R . .
C35 C 0.48147(16) 0.63958(14) 0.86184(10) 0.0305(8) Uani 1 1 d . . .
H35A H 0.5057 0.6732 0.8690 0.037 Uiso 1 1 calc R . .
H35B H 0.4804 0.6151 0.8842 0.037 Uiso 1 1 calc R . .
C36 C 0.41094(15) 0.65481(12) 0.85076(9) 0.0232(7) Uani 1 1 d . . .
H36A H 0.4118 0.6825 0.8303 0.028 Uiso 1 1 calc R . .
H36B H 0.3882 0.6710 0.8728 0.028 Uiso 1 1 calc R . .
C37 C 0.49193(15) 0.67946(12) 0.72188(9) 0.0231(7) Uani 1 1 d . . .
H37 H 0.4773 0.6621 0.7461 0.028 Uiso 1 1 calc R . .
C38 C 0.46687(17) 0.64114(13) 0.69070(10) 0.0303(8) Uani 1 1 d . . .
H38A H 0.4822 0.6546 0.6658 0.036 Uiso 1 1 calc R . .
H38B H 0.4182 0.6414 0.6905 0.036 Uiso 1 1 calc R . .
C39 C 0.49135(17) 0.58233(13) 0.69676(11) 0.0365(9) Uani 1 1 d . . .
H39A H 0.4734 0.5679 0.7208 0.044 Uiso 1 1 calc R . .
H39B H 0.4752 0.5588 0.6759 0.044 Uiso 1 1 calc R . .
C40 C 0.56602(17) 0.58039(14) 0.69804(11) 0.0369(9) Uani 1 1 d . . .
H40A H 0.5806 0.5425 0.7034 0.044 Uiso 1 1 calc R . .
H40B H 0.5839 0.5912 0.6731 0.044 Uiso 1 1 calc R . .
C41 C 0.59260(17) 0.61857(14) 0.72829(11) 0.0359(9) Uani 1 1 d . . .
H41A H 0.6412 0.6185 0.7273 0.043 Uiso 1 1 calc R . .
H41B H 0.5793 0.6049 0.7535 0.043 Uiso 1 1 calc R . .
C42 C 0.56759(15) 0.67724(13) 0.72330(11) 0.0322(8) Uani 1 1 d . . .
H42A H 0.5856 0.6926 0.6996 0.039 Uiso 1 1 calc R . .
H42B H 0.5836 0.7000 0.7446 0.039 Uiso 1 1 calc R . .
C43 C 0.46661(15) 0.78224(13) 0.67484(9) 0.0241(7) Uani 1 1 d . . .
H43 H 0.4496 0.8203 0.6781 0.029 Uiso 1 1 calc R . .
C44 C 0.42841(17) 0.75932(13) 0.64100(9) 0.0291(8) Uani 1 1 d . . .
H44A H 0.4442 0.7219 0.6354 0.035 Uiso 1 1 calc R . .
H44B H 0.3812 0.7570 0.6475 0.035 Uiso 1 1 calc R . .
C45 C 0.43682(18) 0.79521(14) 0.60592(10) 0.0339(8) Uani 1 1 d . . .
H45A H 0.4139 0.7779 0.5843 0.041 Uiso 1 1 calc R . .
H45B H 0.4160 0.8312 0.6105 0.041 Uiso 1 1 calc R . .
C46 C 0.50893(19) 0.80387(16) 0.59575(11) 0.0430(10) Uani 1 1 d . . .
H46A H 0.5286 0.7686 0.5879 0.052 Uiso 1 1 calc R . .
H46B H 0.5121 0.8296 0.5742 0.052 Uiso 1 1 calc R . .
C47 C 0.54688(19) 0.82680(17) 0.62937(11) 0.0452(10) Uani 1 1 d . . .
H47A H 0.5301 0.8637 0.6355 0.054 Uiso 1 1 calc R . .
H47B H 0.5939 0.8302 0.6227 0.054 Uiso 1 1 calc R . .
C48 C 0.53975(17) 0.78939(16) 0.66411(11) 0.0385(9) Uani 1 1 d . . .
H48A H 0.5640 0.8054 0.6857 0.046 Uiso 1 1 calc R . .
H48B H 0.5592 0.7532 0.6585 0.046 Uiso 1 1 calc R . .
C49 C 0.50344(15) 0.78859(12) 0.75376(9) 0.0219(7) Uani 1 1 d . . .
H49 H 0.5498 0.7841 0.7450 0.026 Uiso 1 1 calc R . .
C50 C 0.50062(17) 0.76719(13) 0.79443(9) 0.0273(7) Uani 1 1 d . . .
H50A H 0.4556 0.7719 0.8045 0.033 Uiso 1 1 calc R . .
H50B H 0.5111 0.7276 0.7947 0.033 Uiso 1 1 calc R . .
C51 C 0.54948(18) 0.79780(14) 0.81975(11) 0.0361(9) Uani 1 1 d . . .
H51A H 0.5451 0.7846 0.8461 0.043 Uiso 1 1 calc R . .
H51B H 0.5948 0.7900 0.8112 0.043 Uiso 1 1 calc R . .
C52 C 0.53742(18) 0.85952(14) 0.81858(11) 0.0367(9) Uani 1 1 d . . .
H52A H 0.4946 0.8678 0.8306 0.044 Uiso 1 1 calc R . .
H52B H 0.5722 0.8783 0.8333 0.044 Uiso 1 1 calc R . .
C53 C 0.53717(17) 0.88116(13) 0.77839(10) 0.0314(8) Uani 1 1 d . . .
H53A H 0.5819 0.8777 0.7676 0.038 Uiso 1 1 calc R . .
H53B H 0.5255 0.9205 0.7787 0.038 Uiso 1 1 calc R . .
C54 C 0.48857(16) 0.85039(12) 0.75324(9) 0.0248(7) Uani 1 1 d . . .
H54A H 0.4916 0.8643 0.7270 0.030 Uiso 1 1 calc R . .
H54B H 0.4432 0.8568 0.7624 0.030 Uiso 1 1 calc R . .
C61 C -0.00189(15) 0.80332(12) 0.24254(9) 0.0224(7) Uani 1 1 d . . .
H61 H -0.0486 0.7981 0.2504 0.027 Uiso 1 1 calc R . .
C62 C 0.01170(16) 0.86501(12) 0.24378(10) 0.0273(8) Uani 1 1 d . . .
H62A H 0.0570 0.8724 0.2350 0.033 Uiso 1 1 calc R . .
H62B H 0.0077 0.8784 0.2701 0.033 Uiso 1 1 calc R . .
C63 C -0.03785(17) 0.89508(13) 0.21825(11) 0.0348(9) Uani 1 1 d . . .
H63A H -0.0826 0.8904 0.2287 0.042 Uiso 1 1 calc R . .
H63B H -0.0275 0.9347 0.2182 0.042 Uiso 1 1 calc R . .
C64 C -0.03662(18) 0.87394(14) 0.17790(10) 0.0349(9) Uani 1 1 d . . .
H64A H 0.0060 0.8835 0.1662 0.042 Uiso 1 1 calc R . .
H64B H -0.0719 0.8920 0.1631 0.042 Uiso 1 1 calc R . .
C65 C -0.04617(18) 0.81206(13) 0.17628(10) 0.0336(8) Uani 1 1 d . . .
H65A H -0.0407 0.7994 0.1499 0.040 Uiso 1 1 calc R . .
H65B H -0.0914 0.8029 0.1844 0.040 Uiso 1 1 calc R . .
C66 C 0.00325(16) 0.78249(13) 0.20181(9) 0.0257(7) Uani 1 1 d . . .
H66A H 0.0484 0.7887 0.1923 0.031 Uiso 1 1 calc R . .
H66B H -0.0055 0.7427 0.2012 0.031 Uiso 1 1 calc R . .
C67 C 0.03173(15) 0.79517(13) 0.32180(9) 0.0240(7) Uani 1 1 d . . .
H67 H 0.0478 0.8336 0.3191 0.029 Uiso 1 1 calc R . .
C68 C -0.04148(16) 0.80040(16) 0.33185(10) 0.0349(9) Uani 1 1 d . . .
H68A H -0.0653 0.8175 0.3104 0.042 Uiso 1 1 calc R . .
H68B H -0.0602 0.7635 0.3359 0.042 Uiso 1 1 calc R . .
C69 C -0.05147(18) 0.83497(17) 0.36747(11) 0.0435(10) Uani 1 1 d . . .
H69A H -0.0365 0.8729 0.3626 0.052 Uiso 1 1 calc R . .
H69B H -0.0989 0.8362 0.3737 0.052 Uiso 1 1 calc R . .
C70 C -0.01370(18) 0.81173(16) 0.40075(11) 0.0399(9) Uani 1 1 d . . .
H70A H -0.0316 0.7753 0.4073 0.048 Uiso 1 1 calc R . .
H70B H -0.0191 0.8360 0.4229 0.048 Uiso 1 1 calc R . .
C71 C 0.05912(17) 0.80650(14) 0.39133(10) 0.0319(8) Uani 1 1 d . . .
H71A H 0.0824 0.7893 0.4129 0.038 Uiso 1 1 calc R . .
H71B H 0.0780 0.8434 0.3875 0.038 Uiso 1 1 calc R . .
C72 C 0.06976(17) 0.77193(14) 0.35551(9) 0.0273(7) Uani 1 1 d . . .
H72A H 0.1172 0.7710 0.3494 0.033 Uiso 1 1 calc R . .
H72B H 0.0552 0.7339 0.3603 0.033 Uiso 1 1 calc R . .
C73 C 0.00853(14) 0.69367(12) 0.27279(9) 0.0202(7) Uani 1 1 d . . .
H73 H 0.0238 0.6776 0.2483 0.024 Uiso 1 1 calc R . .
C74 C -0.06723(15) 0.69189(13) 0.27060(10) 0.0290(8) Uani 1 1 d . . .
H74A H -0.0859 0.7062 0.2945 0.035 Uiso 1 1 calc R . .
H74B H -0.0825 0.7156 0.2497 0.035 Uiso 1 1 calc R . .
C75 C -0.09181(16) 0.63328(13) 0.26405(10) 0.0281(8) Uani 1 1 d . . .
H75A H -0.1405 0.6331 0.2645 0.034 Uiso 1 1 calc R . .
H75B H -0.0775 0.6208 0.2387 0.034 Uiso 1 1 calc R . .
C76 C -0.06617(17) 0.59376(13) 0.29377(10) 0.0313(8) Uani 1 1 d . . .
H76A H -0.0804 0.5561 0.2873 0.038 Uiso 1 1 calc R . .
H76B H -0.0850 0.6033 0.3187 0.038 Uiso 1 1 calc R . .
C77 C 0.00856(17) 0.59576(13) 0.29612(10) 0.0319(8) Uani 1 1 d . . .
H77A H 0.0274 0.5818 0.2722 0.038 Uiso 1 1 calc R . .
H77B H 0.0238 0.5718 0.3169 0.038 Uiso 1 1 calc R . .
C78 C 0.03325(16) 0.65436(12) 0.30312(9) 0.0269(7) Uani 1 1 d . . .
H78A H 0.0180 0.6670 0.3282 0.032 Uiso 1 1 calc R . .
H78B H 0.0819 0.6545 0.3033 0.032 Uiso 1 1 calc R . .
C79 C 0.13061(14) 0.62008(12) 0.15911(9) 0.0201(7) Uani 1 1 d . . .
H79 H 0.1307 0.5928 0.1381 0.024 Uiso 1 1 calc R . .
C80 C 0.09410(15) 0.67082(12) 0.14416(9) 0.0260(7) Uani 1 1 d . . .
H80A H 0.0905 0.6983 0.1646 0.031 Uiso 1 1 calc R . .
H80B H 0.1195 0.6873 0.1232 0.031 Uiso 1 1 calc R . .
C81 C 0.02530(17) 0.65562(14) 0.13007(10) 0.0347(9) Uani 1 1 d . . .
H81A H 0.0019 0.6891 0.1220 0.042 Uiso 1 1 calc R . .
H81B H 0.0291 0.6311 0.1079 0.042 Uiso 1 1 calc R . .
C82 C -0.01393(16) 0.62715(14) 0.16087(11) 0.0342(9) Uani 1 1 d . . .
H82A H -0.0564 0.6145 0.1502 0.041 Uiso 1 1 calc R . .
H82B H -0.0236 0.6536 0.1813 0.041 Uiso 1 1 calc R . .
C83 C 0.02274(16) 0.57841(13) 0.17745(10) 0.0305(8) Uani 1 1 d . . .
H83A H 0.0267 0.5496 0.1579 0.037 Uiso 1 1 calc R . .
H83B H -0.0028 0.5632 0.1988 0.037 Uiso 1 1 calc R . .
C84 C 0.09161(15) 0.59429(12) 0.19148(9) 0.0241(7) Uani 1 1 d . . .
H84A H 0.0879 0.6206 0.2126 0.029 Uiso 1 1 calc R . .
H84B H 0.1149 0.5614 0.2009 0.029 Uiso 1 1 calc R . .
C85 C 0.24749(15) 0.56701(12) 0.18663(9) 0.0228(7) Uani 1 1 d . . .
H85 H 0.2221 0.5596 0.2103 0.027 Uiso 1 1 calc R . .
C86 C 0.23151(18) 0.51904(13) 0.16037(10) 0.0341(9) Uani 1 1 d . . .
H86A H 0.2579 0.5222 0.1370 0.041 Uiso 1 1 calc R . .
H86B H 0.1844 0.5203 0.1532 0.041 Uiso 1 1 calc R . .
C87 C 0.24653(19) 0.46436(13) 0.17978(12) 0.0421(10) Uani 1 1 d . . .
H87A H 0.2190 0.4605 0.2027 0.051 Uiso 1 1 calc R . .
H87B H 0.2358 0.4338 0.1624 0.051 Uiso 1 1 calc R . .
C88 C 0.31873(18) 0.46159(14) 0.19071(11) 0.0382(9) Uani 1 1 d . . .
H88A H 0.3462 0.4629 0.1676 0.046 Uiso 1 1 calc R . .
H88B H 0.3277 0.4266 0.2039 0.046 Uiso 1 1 calc R . .
C89 C 0.33653(18) 0.50931(13) 0.21656(10) 0.0328(8) Uani 1 1 d . . .
H89A H 0.3842 0.5081 0.2222 0.039 Uiso 1 1 calc R . .
H89B H 0.3125 0.5055 0.2407 0.039 Uiso 1 1 calc R . .
C90 C 0.31969(16) 0.56463(13) 0.19861(10) 0.0273(8) Uani 1 1 d . . .
H90A H 0.3288 0.5942 0.2170 0.033 Uiso 1 1 calc R . .
H90B H 0.3479 0.5706 0.1762 0.033 Uiso 1 1 calc R . .
C91 C 0.25215(15) 0.65047(13) 0.12223(8) 0.0234(7) Uani 1 1 d . . .
H91 H 0.2389 0.6891 0.1170 0.028 Uiso 1 1 calc R . .
C92 C 0.22567(19) 0.61750(16) 0.08868(10) 0.0389(9) Uani 1 1 d . . .
H92A H 0.2379 0.5786 0.0919 0.047 Uiso 1 1 calc R . .
H92B H 0.1771 0.6198 0.0883 0.047 Uiso 1 1 calc R . .
C93 C 0.25244(18) 0.63826(16) 0.05100(10) 0.0402(9) Uani 1 1 d . . .
H93A H 0.2370 0.6140 0.0304 0.048 Uiso 1 1 calc R . .
H93B H 0.2349 0.6754 0.0461 0.048 Uiso 1 1 calc R . .
C94 C 0.32739(19) 0.64024(17) 0.05062(10) 0.0421(10) Uani 1 1 d . . .
H94A H 0.3451 0.6026 0.0521 0.050 Uiso 1 1 calc R . .
H94B H 0.3426 0.6568 0.0266 0.050 Uiso 1 1 calc R . .
C95 C 0.35305(18) 0.67377(17) 0.08390(10) 0.0393(9) Uani 1 1 d . . .
H95A H 0.3389 0.7123 0.0810 0.047 Uiso 1 1 calc R . .
H95B H 0.4017 0.6730 0.0840 0.047 Uiso 1 1 calc R . .
C96 C 0.32719(16) 0.65099(15) 0.12149(9) 0.0319(8) Uani 1 1 d . . .
H96A H 0.3438 0.6133 0.1251 0.038 Uiso 1 1 calc R . .
H96B H 0.3438 0.6737 0.1426 0.038 Uiso 1 1 calc R . .
C97 C 0.16199(15) 0.93048(12) 0.17742(9) 0.0218(7) Uani 1 1 d . . .
H97 H 0.1232 0.9094 0.1869 0.026 Uiso 1 1 calc R . .
C98 C 0.13512(17) 0.96581(13) 0.14461(10) 0.0318(8) Uani 1 1 d . . .
H98A H 0.1711 0.9885 0.1341 0.038 Uiso 1 1 calc R . .
H98B H 0.1186 0.9417 0.1242 0.038 Uiso 1 1 calc R . .
C99 C 0.07959(17) 1.00293(14) 0.15830(11) 0.0345(9) Uani 1 1 d . . .
H99A H 0.0655 1.0269 0.1372 0.041 Uiso 1 1 calc R . .
H99B H 0.0415 0.9800 0.1656 0.041 Uiso 1 1 calc R . .
C100 C 0.09953(18) 1.03823(13) 0.19172(11) 0.0358(9) Uani 1 1 d . . .
H10C H 0.0611 1.0595 0.2006 0.043 Uiso 1 1 calc R . .
H10D H 0.1340 1.0644 0.1838 0.043 Uiso 1 1 calc R . .
C101 C 0.12538(18) 1.00283(14) 0.22388(10) 0.0356(9) Uani 1 1 d . . .
H10E H 0.0895 0.9792 0.2334 0.043 Uiso 1 1 calc R . .
H10F H 0.1402 1.0265 0.2449 0.043 Uiso 1 1 calc R . .
C102 C 0.18277(16) 0.96703(13) 0.21061(10) 0.0299(8) Uani 1 1 d . . .
H10G H 0.1981 0.9439 0.2318 0.036 Uiso 1 1 calc R . .
H10H H 0.2198 0.9907 0.2027 0.036 Uiso 1 1 calc R . .
C103 C 0.30431(15) 0.91158(12) 0.15315(9) 0.0228(7) Uani 1 1 d . . .
H103 H 0.3327 0.8814 0.1434 0.027 Uiso 1 1 calc R . .
C104 C 0.29926(16) 0.95266(13) 0.12018(10) 0.0321(8) Uani 1 1 d . . .
H10I H 0.2764 0.9352 0.0986 0.038 Uiso 1 1 calc R . .
H10J H 0.2731 0.9847 0.1282 0.038 Uiso 1 1 calc R . .
C105 C 0.36796(17) 0.97163(15) 0.10765(11) 0.0378(9) Uani 1 1 d . . .
H10K H 0.3933 0.9400 0.0981 0.045 Uiso 1 1 calc R . .
H10L H 0.3637 0.9985 0.0869 0.045 Uiso 1 1 calc R . .
C106 C 0.40391(18) 0.99742(14) 0.14064(11) 0.0402(10) Uani 1 1 d . . .
H10M H 0.3797 1.0303 0.1492 0.048 Uiso 1 1 calc R . .
H10N H 0.4482 1.0091 0.1324 0.048 Uiso 1 1 calc R . .
C107 C 0.41033(16) 0.95739(14) 0.17337(10) 0.0326(8) Uani 1 1 d . . .
H10O H 0.4326 0.9757 0.1948 0.039 Uiso 1 1 calc R . .
H10P H 0.4379 0.9261 0.1655 0.039 Uiso 1 1 calc R . .
C108 C 0.34326(16) 0.93629(13) 0.18629(10) 0.0298(8) Uani 1 1 d . . .
H10Q H 0.3179 0.9668 0.1974 0.036 Uiso 1 1 calc R . .
H10R H 0.3496 0.9081 0.2061 0.036 Uiso 1 1 calc R . .
C109 C 0.19680(15) 0.85190(12) 0.11949(9) 0.0229(7) Uani 1 1 d . . .
H109 H 0.1894 0.8848 0.1032 0.027 Uiso 1 1 calc R . .
C110 C 0.13092(16) 0.82207(13) 0.12214(9) 0.0265(7) Uani 1 1 d . . .
H11C H 0.0987 0.8456 0.1354 0.032 Uiso 1 1 calc R . .
H11D H 0.1365 0.7881 0.1371 0.032 Uiso 1 1 calc R . .
C111 C 0.10477(17) 0.80781(14) 0.08276(10) 0.0349(9) Uani 1 1 d . . .
H11E H 0.0634 0.7868 0.0852 0.042 Uiso 1 1 calc R . .
H11F H 0.0949 0.8419 0.0688 0.042 Uiso 1 1 calc R . .
C112 C 0.15454(18) 0.77417(15) 0.06054(10) 0.0379(9) Uani 1 1 d . . .
H11G H 0.1381 0.7689 0.0344 0.046 Uiso 1 1 calc R . .
H11H H 0.1589 0.7376 0.0724 0.046 Uiso 1 1 calc R . .
C113 C 0.22221(18) 0.80165(14) 0.05919(9) 0.0342(8) Uani 1 1 d . . .
H11I H 0.2193 0.8354 0.0438 0.041 Uiso 1 1 calc R . .
H11J H 0.2539 0.7768 0.0468 0.041 Uiso 1 1 calc R . .
C114 C 0.24731(16) 0.81601(13) 0.09893(9) 0.0260(7) Uani 1 1 d . . .
H11K H 0.2896 0.8358 0.0970 0.031 Uiso 1 1 calc R . .
H11L H 0.2549 0.7820 0.1135 0.031 Uiso 1 1 calc R . .
C211 C 0.75184(19) 0.75697(13) 0.54504(10) 0.0347(9) Uani 1 1 d . . .
C212 C 0.75262(18) 0.81042(13) 0.55897(11) 0.0349(9) Uani 1 1 d . . .
H212 H 0.7476 0.8400 0.5418 0.042 Uiso 1 1 calc R . .
C213 C 0.76050(19) 0.82172(13) 0.59727(11) 0.0369(9) Uani 1 1 d . . .
C214 C 0.7692(2) 0.78096(15) 0.62332(11) 0.0476(11) Uani 1 1 d . . .
H214 H 0.7754 0.7891 0.6494 0.057 Uiso 1 1 calc R . .
C215 C 0.7687(2) 0.72745(16) 0.61046(12) 0.0545(12) Uani 1 1 d . . .
C216 C 0.7591(2) 0.71619(14) 0.57264(12) 0.0483(11) Uani 1 1 d . . .
H216 H 0.7573 0.6790 0.5649 0.058 Uiso 1 1 calc R . .
C217 C 0.7600(2) 0.88016(17) 0.61054(13) 0.0520(11) Uani 1 1 d . . .
C218 C 0.7790(4) 0.68159(18) 0.63920(15) 0.0741(17) Uani 1 1 d . . .
C221 C 0.69072(18) 0.69460(14) 0.49339(11) 0.0375(9) Uani 1 1 d . . .
C222 C 0.6275(2) 0.70102(17) 0.50925(14) 0.0601(14) Uani 1 1 d . . .
H222 H 0.6200 0.7305 0.5262 0.072 Uiso 1 1 calc R . .
C223 C 0.5761(2) 0.66566(19) 0.50082(17) 0.0783(18) Uani 1 1 d . A .
C224 C 0.5851(2) 0.62136(18) 0.47799(15) 0.0675(15) Uani 1 1 d . . .
H224 H 0.5498 0.5971 0.4727 0.081 Uiso 1 1 calc R . .
C225 C 0.6460(2) 0.61279(16) 0.46298(12) 0.0478(11) Uani 1 1 d . A .
C226 C 0.69712(19) 0.64828(14) 0.47053(11) 0.0408(10) Uani 1 1 d . . .
H226 H 0.7388 0.6408 0.4596 0.049 Uiso 1 1 calc R . .
C227 C 0.5089(4) 0.6769(4) 0.5161(4) 0.163(5) Uani 1 1 d . . .
C228 C 0.6570(3) 0.5651(2) 0.43672(18) 0.0641(14) Uani 1 1 d . . .
C231 C 0.73179(18) 0.79672(14) 0.47582(10) 0.0342(8) Uani 1 1 d . . .
C232 C 0.66781(19) 0.81375(15) 0.46706(11) 0.0403(9) Uani 1 1 d . . .
H232 H 0.6324 0.7894 0.4718 0.048 Uiso 1 1 calc R . .
C233 C 0.6540(2) 0.86477(16) 0.45174(11) 0.0436(10) Uani 1 1 d . A .
C234 C 0.7036(2) 0.90102(16) 0.44343(12) 0.0479(11) Uani 1 1 d . . .
H234 H 0.6942 0.9359 0.4328 0.057 Uiso 1 1 calc R . .
C235 C 0.7681(2) 0.88496(15) 0.45109(12) 0.0434(10) Uani 1 1 d . A .
C236 C 0.78143(19) 0.83417(14) 0.46655(11) 0.0387(9) Uani 1 1 d . . .
H236 H 0.8259 0.8243 0.4711 0.046 Uiso 1 1 calc R . .
C237 C 0.5835(2) 0.8793(2) 0.44378(16) 0.0621(13) Uani 1 1 d . . .
C238 C 0.8226(3) 0.92391(19) 0.4425(2) 0.0704(17) Uani 1 1 d . . .
C241 C 0.82032(18) 0.71646(13) 0.48655(10) 0.0306(8) Uani 1 1 d . . .
C242 C 0.83084(18) 0.70206(14) 0.44887(10) 0.0324(8) Uani 1 1 d . . .
H242 H 0.7979 0.7105 0.4307 0.039 Uiso 1 1 calc R . .
C243 C 0.88763(18) 0.67580(14) 0.43696(10) 0.0329(8) Uani 1 1 d . . .
C244 C 0.93868(18) 0.66550(14) 0.46180(10) 0.0357(9) Uani 1 1 d . . .
H244 H 0.9775 0.6475 0.4536 0.043 Uiso 1 1 calc R . .
C245 C 0.93159(18) 0.68212(14) 0.49876(11) 0.0348(9) Uani 1 1 d . . .
C246 C 0.87323(19) 0.70618(14) 0.51108(10) 0.0358(9) Uani 1 1 d . . .
H246 H 0.8692 0.7159 0.5370 0.043 Uiso 1 1 calc R . .
C247 C 0.8921(2) 0.65548(19) 0.39738(11) 0.0465(10) Uani 1 1 d . . .
C248 C 0.9862(2) 0.6716(2) 0.52650(14) 0.0574(12) Uani 1 1 d . . .
B1 B 0.7485(2) 0.74078(16) 0.50011(13) 0.0333(10) Uani 1 1 d . . .
F11 F 0.78469(18) 0.91438(10) 0.58609(9) 0.0979(11) Uani 1 1 d . . .
F12 F 0.7914(2) 0.88779(11) 0.64277(10) 0.1097(13) Uani 1 1 d . . .
F13 F 0.70043(17) 0.89818(11) 0.61734(11) 0.1095(13) Uani 1 1 d . . .
F14 F 0.8002(2) 0.63643(11) 0.62328(9) 0.1123(13) Uani 1 1 d . . .
F15 F 0.8219(2) 0.69490(13) 0.66626(10) 0.1176(14) Uani 1 1 d . . .
F16 F 0.7226(2) 0.67048(11) 0.65679(9) 0.1077(13) Uani 1 1 d . . .
F21 F 0.49007(17) 0.7266(2) 0.51218(18) 0.170(2) Uani 1 1 d . A .
F22 F 0.5124(3) 0.6761(2) 0.5562(2) 0.214(4) Uani 1 1 d . A .
F23 F 0.4727(4) 0.6333(4) 0.5192(3) 0.133(4) Uani 0.561(8) 1 d P A 1
F23B F 0.4576(5) 0.6599(8) 0.4882(5) 0.181(9) Uani 0.439(8) 1 d P A 2
F24 F 0.6916(12) 0.5280(5) 0.4512(4) 0.139(6) Uani 0.561(8) 1 d P A 1
F25 F 0.6062(4) 0.5419(9) 0.4235(8) 0.168(9) Uani 0.561(8) 1 d P A 1
F26 F 0.6917(10) 0.5775(5) 0.4076(3) 0.127(6) Uani 0.561(8) 1 d P A 1
F25B F 0.7168(7) 0.5525(14) 0.4333(14) 0.29(2) Uani 0.439(8) 1 d P A 2
F24B F 0.6227(19) 0.5685(8) 0.4078(5) 0.187(14) Uani 0.439(8) 1 d P A 2
F26B F 0.6348(15) 0.5200(4) 0.4504(4) 0.112(6) Uani 0.439(8) 1 d P A 2
F32A F 0.5578(5) 0.8429(5) 0.4192(4) 0.100(4) Uani 0.561(8) 1 d P A 1
F33A F 0.5735(6) 0.9260(5) 0.4295(5) 0.109(6) Uani 0.561(8) 1 d P A 1
F32B F 0.5654(9) 0.8733(10) 0.4097(4) 0.159(10) Uani 0.439(8) 1 d P A 2
F33B F 0.5749(9) 0.9354(7) 0.4500(5) 0.097(6) Uani 0.439(8) 1 d P A 2
F31 F 0.54368(15) 0.86566(16) 0.47070(11) 0.1125(13) Uani 1 1 d . A .
F34 F 0.8123(6) 0.9728(4) 0.4468(4) 0.109(6) Uani 0.561(8) 1 d P A 1
F35 F 0.8804(6) 0.9076(5) 0.4480(4) 0.101(5) Uani 0.561(8) 1 d P A 1
F36 F 0.8273(4) 0.9254(3) 0.3994(2) 0.092(3) Uani 0.561(8) 1 d P A 1
F36B F 0.8450(4) 0.9459(3) 0.4819(2) 0.079(3) Uani 0.439(8) 1 d P A 2
F34B F 0.8060(9) 0.9701(6) 0.4313(5) 0.104(7) Uani 0.439(8) 1 d P A 2
F35B F 0.8749(8) 0.9052(6) 0.4334(6) 0.114(9) Uani 0.439(8) 1 d P A 2
F41 F 0.85920(16) 0.60908(12) 0.39235(7) 0.0847(10) Uani 1 1 d . . .
F42 F 0.86861(15) 0.68969(12) 0.37185(7) 0.0784(9) Uani 1 1 d . . .
F43 F 0.95390(13) 0.64493(14) 0.38661(7) 0.0884(10) Uani 1 1 d . . .
F44 F 1.04504(15) 0.67843(19) 0.51069(10) 0.1263(15) Uani 1 1 d . . .
F45 F 0.98603(13) 0.70414(11) 0.55572(8) 0.0736(8) Uani 1 1 d . . .
F46 F 0.98740(18) 0.62116(13) 0.53883(10) 0.1131(14) Uani 1 1 d . . .
C511 C 0.7529(5) 0.8012(3) 0.3321(3) 0.086(5) Uani 0.604(7) 1 d PG B 1
C512 C 0.7191(5) 0.7915(3) 0.3656(3) 0.065(3) Uani 0.604(7) 1 d PG B 1
H512 H 0.7153 0.8196 0.3840 0.078 Uiso 0.604(7) 1 calc PR B 1
C513 C 0.6908(4) 0.7406(3) 0.3721(2) 0.076(3) Uani 0.604(7) 1 d PG B 1
H513 H 0.6677 0.7340 0.3950 0.091 Uiso 0.604(7) 1 calc PR B 1
C514 C 0.6964(5) 0.6994(2) 0.3452(3) 0.089(4) Uani 0.604(7) 1 d PG B 1
H514 H 0.6771 0.6646 0.3497 0.107 Uiso 0.604(7) 1 calc PR B 1
C515 C 0.7302(6) 0.7091(4) 0.3118(3) 0.099(5) Uani 0.604(7) 1 d PG B 1
H515 H 0.7340 0.6810 0.2934 0.119 Uiso 0.604(7) 1 calc PR B 1
C516 C 0.7585(5) 0.7600(4) 0.3052(2) 0.108(6) Uani 0.604(7) 1 d PG B 1
H516 H 0.7816 0.7666 0.2824 0.130 Uiso 0.604(7) 1 calc PR B 1
C517 C 0.7626(16) 0.8597(12) 0.3193(12) 0.34(3) Uani 0.604(7) 1 d P B 1
H51C H 0.7875 0.8602 0.2957 0.509 Uiso 0.604(7) 1 calc PR B 1
H51D H 0.7868 0.8800 0.3388 0.509 Uiso 0.604(7) 1 calc PR B 1
H51E H 0.7196 0.8769 0.3153 0.509 Uiso 0.604(7) 1 calc PR B 1
C611 C 0.7203(10) 0.7555(9) 0.3460(5) 0.23(3) Uani 0.396(7) 1 d PGD B 2
C612 C 0.7184(11) 0.8094(9) 0.3583(5) 0.24(3) Uani 0.396(7) 1 d PGD B 2
H612 H 0.6960 0.8186 0.3810 0.283 Uiso 0.396(7) 1 calc PR B 2
C613 C 0.7494(12) 0.8501(8) 0.3374(7) 0.22(3) Uani 0.396(7) 1 d PG B 2
H613 H 0.7482 0.8870 0.3458 0.262 Uiso 0.396(7) 1 calc PR B 2
C614 C 0.7822(10) 0.8368(11) 0.3042(7) 0.24(3) Uani 0.396(7) 1 d PG B 2
H614 H 0.8034 0.8646 0.2900 0.286 Uiso 0.396(7) 1 calc PR B 2
C615 C 0.7840(9) 0.7828(12) 0.2919(5) 0.170(16) Uani 0.396(7) 1 d PG B 2
H615 H 0.8065 0.7737 0.2692 0.204 Uiso 0.396(7) 1 calc PR B 2
C616 C 0.7531(10) 0.7421(9) 0.3128(6) 0.24(3) Uani 0.396(7) 1 d PGD B 2
H616 H 0.7543 0.7053 0.3044 0.284 Uiso 0.396(7) 1 calc PR B 2
C617 C 0.6841(17) 0.7141(12) 0.3667(8) 0.27(3) Uani 0.396(7) 1 d PD B 2
H61A H 0.6874 0.6790 0.3534 0.412 Uiso 0.396(7) 1 calc PR B 2
H61B H 0.6378 0.7248 0.3684 0.412 Uiso 0.396(7) 1 calc PR B 2
H61C H 0.7026 0.7103 0.3921 0.412 Uiso 0.396(7) 1 calc PR B 2
C521 C 0.7500 0.7519(2) 0.7500 0.0501(16) Uani 1 2 d SD . .
C522 C 0.7110(2) 0.7799(2) 0.72449(13) 0.0558(12) Uani 1 1 d . . .
H522 H 0.6846 0.7602 0.7070 0.067 Uiso 1 1 calc R . .
C523 C 0.7101(2) 0.8358(2) 0.72415(17) 0.0756(16) Uani 1 1 d . . .
H523 H 0.6833 0.8555 0.7069 0.091 Uiso 1 1 calc R . .
C524 C 0.7500 0.8623(3) 0.7500 0.083(3) Uani 1 2 d SD . .
C527 C 0.7500 0.6942(3) 0.7500 0.038(2) Uani 0.60 2 d SPD . .
H52C H 0.7200 0.6809 0.7303 0.057 Uiso 0.30 1 calc PR . .
H52D H 0.7355 0.6809 0.7747 0.057 Uiso 0.30 1 calc PR . .
H52E H 0.7945 0.6809 0.7449 0.057 Uiso 0.30 1 calc PR . .
C528 C 0.7500 0.9177(4) 0.7500 0.067(6) Uani 0.40 2 d SPD . .
H52F H 0.7802 0.9311 0.7696 0.101 Uiso 0.20 1 calc PR . .
H52G H 0.7055 0.9311 0.7552 0.101 Uiso 0.20 1 calc PR . .
H52H H 0.7643 0.9311 0.7252 0.101 Uiso 0.20 1 calc PR . .
C531 C 0.5519(4) 0.5455(4) 0.5825(2) 0.173(5) Uani 1 1 d GD . .
C532 C 0.6107(5) 0.5738(3) 0.58669(17) 0.330(13) Uani 1 1 d GD . .
H532 H 0.6125 0.6057 0.6021 0.396 Uiso 1 1 calc R . .
C533 C 0.6670(4) 0.5556(3) 0.5684(2) 0.179(5) Uani 1 1 d G . .
H533 H 0.7072 0.5749 0.5712 0.215 Uiso 1 1 calc R . .
C534 C 0.6644(4) 0.5090(3) 0.5459(2) 0.149(4) Uani 1 1 d G . .
H534 H 0.7028 0.4965 0.5333 0.178 Uiso 1 1 calc R . .
C535 C 0.6055(5) 0.4807(2) 0.5417(2) 0.158(4) Uani 1 1 d G . .
H535 H 0.6038 0.4489 0.5263 0.189 Uiso 1 1 calc R . .
C536 C 0.5493(4) 0.4990(3) 0.5600(2) 0.233(7) Uani 1 1 d GD . .
H536 H 0.5091 0.4796 0.5571 0.279 Uiso 1 1 calc R . .
C537 C 0.4942(6) 0.5665(6) 0.5995(4) 0.303(8) Uani 1 1 d D . .
H53A H 0.4577 0.5410 0.5952 0.455 Uiso 1 1 calc R . .
H53B H 0.4835 0.6020 0.5882 0.455 Uiso 1 1 calc R . .
H53C H 0.5015 0.5709 0.6267 0.455 Uiso 1 1 calc R . .
C541 C 0.9066(5) 0.5049(4) 0.5518(2) 0.077(3) Uani 0.604(7) 1 d PG B 1
C542 C 0.9249(5) 0.4752(3) 0.5200(3) 0.084(5) Uani 0.604(7) 1 d PG B 1
H542 H 0.9576 0.4476 0.5220 0.101 Uiso 0.604(7) 1 calc PR B 1
C543 C 0.8953(6) 0.4859(5) 0.4853(2) 0.102(6) Uani 0.604(7) 1 d PG B 1
H543 H 0.9078 0.4656 0.4636 0.123 Uiso 0.604(7) 1 calc PR B 1
C544 C 0.8475(6) 0.5263(6) 0.4824(3) 0.172(13) Uani 0.604(7) 1 d PG B 1
H544 H 0.8273 0.5336 0.4587 0.207 Uiso 0.604(7) 1 calc PR B 1
C545 C 0.8292(5) 0.5560(5) 0.5142(5) 0.156(8) Uani 0.604(7) 1 d PG B 1
H545 H 0.7965 0.5836 0.5122 0.187 Uiso 0.604(7) 1 calc PR B 1
C546 C 0.8588(6) 0.5453(4) 0.5489(4) 0.135(9) Uani 0.604(7) 1 d PG B 1
H546 H 0.8463 0.5656 0.5706 0.162 Uiso 0.604(7) 1 calc PR B 1
C547 C 0.9436(8) 0.4905(9) 0.5869(5) 0.109(6) Uani 0.604(7) 1 d P B 1
H54C H 0.9273 0.5126 0.6080 0.163 Uiso 0.604(7) 1 calc PR B 1
H54D H 0.9905 0.4978 0.5832 0.163 Uiso 0.604(7) 1 calc PR B 1
H54E H 0.9373 0.4517 0.5926 0.163 Uiso 0.604(7) 1 calc PR B 1
C645 C 0.8629(7) 0.5300(7) 0.5772(4) 0.104(8) Uani 0.396(7) 1 d PG B 2
H645 H 0.8343 0.5492 0.5938 0.125 Uiso 0.396(7) 1 calc PR B 2
C644 C 0.9155(8) 0.5004(7) 0.5917(3) 0.068(6) Uani 0.396(7) 1 d PG B 2
H644 H 0.9230 0.4994 0.6183 0.081 Uiso 0.396(7) 1 calc PR B 2
C643 C 0.9572(7) 0.4723(7) 0.5675(5) 0.162(18) Uani 0.396(7) 1 d PG B 2
H643 H 0.9932 0.4520 0.5774 0.195 Uiso 0.396(7) 1 calc PR B 2
C642 C 0.9463(8) 0.4737(6) 0.5287(5) 0.137(12) Uani 0.396(7) 1 d PGD B 2
H642 H 0.9748 0.4545 0.5121 0.165 Uiso 0.396(7) 1 calc PR B 2
C641 C 0.8936(8) 0.5033(6) 0.5141(3) 0.092(7) Uani 0.396(7) 1 d PGD B 2
C646 C 0.8519(7) 0.5314(6) 0.5384(4) 0.107(9) Uani 0.396(7) 1 d PGD B 2
H646 H 0.8159 0.5516 0.5284 0.129 Uiso 0.396(7) 1 calc PR B 2
C647 C 0.8814(16) 0.5050(12) 0.4738(4) 0.142(14) Uani 0.396(7) 1 d PD B 2
H64C H 0.8429 0.5279 0.4687 0.213 Uiso 0.396(7) 1 calc PR B 2
H64D H 0.8733 0.4678 0.4645 0.213 Uiso 0.396(7) 1 calc PR B 2
H64E H 0.9198 0.5203 0.4609 0.213 Uiso 0.396(7) 1 calc PR B 2
C551 C 0.4499(6) 0.8810(4) 0.9990(3) 0.128(6) Uani 0.604(7) 1 d PGD B 1
C552 C 0.4485(6) 0.9292(4) 0.9782(4) 0.173(13) Uani 0.604(7) 1 d PGD B 1
H552 H 0.4158 0.9560 0.9832 0.208 Uiso 0.604(7) 1 calc PR B 1
C553 C 0.4949(7) 0.9383(5) 0.9501(4) 0.144(9) Uani 0.604(7) 1 d PG B 1
H553 H 0.4940 0.9712 0.9359 0.172 Uiso 0.604(7) 1 calc PR B 1
C554 C 0.5428(7) 0.8991(6) 0.9428(4) 0.164(9) Uani 0.604(7) 1 d PG B 1
H554 H 0.5745 0.9052 0.9236 0.197 Uiso 0.604(7) 1 calc PR B 1
C555 C 0.5442(6) 0.8509(5) 0.9636(4) 0.201(16) Uani 0.604(7) 1 d PG B 1
H555 H 0.5769 0.8241 0.9587 0.241 Uiso 0.604(7) 1 calc PR B 1
C556 C 0.4978(6) 0.8418(4) 0.9917(4) 0.085(5) Uani 0.604(7) 1 d PGD B 1
H556 H 0.4987 0.8089 1.0060 0.102 Uiso 0.604(7) 1 calc PR B 1
C557 C 0.3943(7) 0.8680(6) 1.0223(4) 0.125(5) Uani 0.604(7) 1 d PD B 1
H55A H 0.4014 0.8325 1.0345 0.187 Uiso 0.604(7) 1 calc PR B 1
H55B H 0.3546 0.8663 1.0065 0.187 Uiso 0.604(7) 1 calc PR B 1
H55C H 0.3889 0.8963 1.0417 0.187 Uiso 0.604(7) 1 calc PR B 1
C651 C 0.5241(8) 0.8762(7) 0.9690(5) 0.088(7) Uani 0.396(7) 1 d PGD B 2
C652 C 0.4848(11) 0.8488(7) 0.9949(5) 0.21(3) Uani 0.396(7) 1 d PGD B 2
H652 H 0.4966 0.8132 1.0032 0.253 Uiso 0.396(7) 1 calc PR B 2
C653 C 0.4282(10) 0.8736(11) 1.0087(6) 0.24(3) Uani 0.396(7) 1 d PG B 2
H653 H 0.4013 0.8549 1.0264 0.291 Uiso 0.396(7) 1 calc PR B 2
C654 C 0.4110(9) 0.9258(12) 0.9966(6) 0.138(12) Uani 0.396(7) 1 d PG B 2
H654 H 0.3723 0.9427 1.0060 0.165 Uiso 0.396(7) 1 calc PR B 2
C655 C 0.4503(12) 0.9532(7) 0.9707(7) 0.28(3) Uani 0.396(7) 1 d PG B 2
H655 H 0.4385 0.9888 0.9624 0.340 Uiso 0.396(7) 1 calc PR B 2
C656 C 0.5069(10) 0.9284(7) 0.9569(7) 0.28(4) Uani 0.396(7) 1 d PGD B 2
H656 H 0.5338 0.9471 0.9392 0.338 Uiso 0.396(7) 1 calc PR B 2
C657 C 0.5788(14) 0.8478(12) 0.9515(9) 0.210(18) Uani 0.396(7) 1 d PD B 2
H65C H 0.5999 0.8719 0.9330 0.315 Uiso 0.396(7) 1 calc PR B 2
H65D H 0.5625 0.8149 0.9386 0.315 Uiso 0.396(7) 1 calc PR B 2
H65E H 0.6108 0.8372 0.9709 0.315 Uiso 0.396(7) 1 calc PR B 2
C561 C 0.1300(6) 0.9938(4) 0.0263(4) 0.090(5) Uani 0.604(7) 1 d PGD B 1
C562 C 0.0821(4) 0.9557(5) 0.0166(5) 0.100(6) Uani 0.604(7) 1 d PGD B 1
H562 H 0.0379 0.9610 0.0244 0.119 Uiso 0.604(7) 1 calc PR B 1
C563 C 0.0989(5) 0.9098(5) -0.0045(5) 0.130(8) Uani 0.604(7) 1 d PG B 1
H563 H 0.0661 0.8837 -0.0111 0.156 Uiso 0.604(7) 1 calc PR B 1
C564 C 0.1635(6) 0.9020(5) -0.0159(4) 0.081(4) Uani 0.604(7) 1 d PG B 1
H564 H 0.1750 0.8706 -0.0303 0.097 Uiso 0.604(7) 1 calc PR B 1
C565 C 0.2115(4) 0.9401(6) -0.0063(4) 0.103(7) Uani 0.604(7) 1 d PG B 1
H565 H 0.2556 0.9347 -0.0141 0.124 Uiso 0.604(7) 1 calc PR B 1
C566 C 0.1947(5) 0.9860(5) 0.0148(3) 0.099(6) Uani 0.604(7) 1 d PGD B 1
H566 H 0.2274 1.0120 0.0214 0.118 Uiso 0.604(7) 1 calc PR B 1
C567 C 0.1103(10) 1.0441(5) 0.0445(4) 0.191(11) Uani 0.604(7) 1 d PD B 1
H56A H 0.1493 1.0663 0.0500 0.286 Uiso 0.604(7) 1 calc PR B 1
H56B H 0.0874 1.0356 0.0682 0.286 Uiso 0.604(7) 1 calc PR B 1
H56C H 0.0808 1.0645 0.0277 0.286 Uiso 0.604(7) 1 calc PR B 1
C661 C 0.1527(8) 0.9209(9) -0.0070(9) 0.137(17) Uani 0.396(7) 1 d PGD B 2
C662 C 0.0936(8) 0.9400(11) 0.0075(9) 0.170(19) Uani 0.396(7) 1 d PGD B 2
H662 H 0.0535 0.9225 0.0008 0.203 Uiso 0.396(7) 1 calc PR B 2
C663 C 0.0930(12) 0.9847(11) 0.0318(8) 0.26(3) Uani 0.396(7) 1 d PG B 2
H663 H 0.0526 0.9977 0.0417 0.307 Uiso 0.396(7) 1 calc PR B 2
C664 C 0.1517(15) 1.0103(8) 0.0416(6) 0.27(4) Uani 0.396(7) 1 d PG B 2
H664 H 0.1513 1.0408 0.0582 0.323 Uiso 0.396(7) 1 calc PR B 2
C665 C 0.2108(12) 0.9912(8) 0.0270(6) 0.21(3) Uani 0.396(7) 1 d PG B 2
H665 H 0.2509 1.0087 0.0337 0.247 Uiso 0.396(7) 1 calc PR B 2
C666 C 0.2114(7) 0.9465(9) 0.0027(7) 0.136(18) Uani 0.396(7) 1 d PGD B 2
H666 H 0.2518 0.9335 -0.0072 0.163 Uiso 0.396(7) 1 calc PR B 2
C667 C 0.1536(11) 0.8722(6) -0.0301(5) 0.099(7) Uani 0.396(7) 1 d PD B 2
H66C H 0.1988 0.8645 -0.0381 0.149 Uiso 0.396(7) 1 calc PR B 2
H66D H 0.1259 0.8778 -0.0525 0.149 Uiso 0.396(7) 1 calc PR B 2
H66E H 0.1367 0.8412 -0.0155 0.149 Uiso 0.396(7) 1 calc PR B 2
H801 H 0.2500 0.6462(19) 0.7500 0.044(15) Uiso 1 2 d S . .
H802 H 0.3481(18) 0.7958(15) 0.7763(11) 0.056(12) Uiso 1 1 d . . .
H803 H 0.276(2) 0.7438(15) 0.8194(11) 0.062(13) Uiso 1 1 d . . .
H804 H 0.1832(18) 0.7963(15) 0.7942(11) 0.057(12) Uiso 1 1 d . . .
H805 H 0.2500 0.847(2) 0.7500 0.08(2) Uiso 1 2 d S . .
H806 H 0.3467(16) 0.6946(12) 0.7724(9) 0.033(9) Uiso 1 1 d . . .
H807 H 0.1812(17) 0.6963(14) 0.7935(10) 0.048(11) Uiso 1 1 d . . .
H901 H 0.2254(18) 0.7572(13) 0.1799(10) 0.045(11) Uiso 1 1 d . . .
H902 H 0.2500 0.859(2) 0.2500 0.054(16) Uiso 1 2 d S . .
H903 H 0.1533(18) 0.8108(14) 0.2254(10) 0.051(11) Uiso 1 1 d . . .
H904 H 0.1769(17) 0.8098(14) 0.2923(10) 0.046(11) Uiso 1 1 d . . .
H905 H 0.1516(17) 0.7060(14) 0.2237(10) 0.046(11) Uiso 1 1 d . . .
H906 H 0.1811(16) 0.7078(13) 0.2943(9) 0.036(10) Uiso 1 1 d . . .
H907 H 0.2500 0.6548(19) 0.2500 0.045(15) Uiso 1 2 d S . .
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'
P P 0.1023 0.0942 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
P1 Rh1 Rh3 131.24(2) . 2_556
P1 Rh1 Rh1 135.14(2) . 2_556
Rh3 Rh1 Rh1 60.650(9) 2_556 2_556
P1 Rh1 Rh2 134.95(2) . .
Rh3 Rh1 Rh2 60.631(8) 2_556 .
Rh1 Rh1 Rh2 89.795(7) 2_556 .
P1 Rh1 Rh3 137.69(2) . .
Rh3 Rh1 Rh3 91.068(11) 2_556 .
Rh1 Rh1 Rh3 59.662(9) 2_556 .
Rh2 Rh1 Rh3 60.067(8) . .
P1 Rh1 H802 95.5(12) . .
Rh3 Rh1 H802 133.2(12) 2_556 .
Rh1 Rh1 H802 89.3(12) 2_556 .
Rh2 Rh1 H802 86.5(12) . .
Rh3 Rh1 H802 42.2(12) . .
P1 Rh1 H803 94.6(12) . .
Rh3 Rh1 H803 86.0(13) 2_556 .
Rh1 Rh1 H803 130.2(13) 2_556 .
Rh2 Rh1 H803 40.4(12) . .
Rh3 Rh1 H803 87.6(13) . .
H802 Rh1 H803 88.7(18) . .
P1 Rh1 H804 92.3(13) . .
Rh3 Rh1 H804 39.0(13) 2_556 .
Rh1 Rh1 H804 85.3(13) 2_556 .
Rh2 Rh1 H804 87.9(12) . .
Rh3 Rh1 H804 130.0(13) . .
H802 Rh1 H804 172.2(18) . .
H803 Rh1 H804 90.5(18) . .
P1 Rh1 H805 95.0(15) . .
Rh3 Rh1 H805 86.9(10) 2_556 .
Rh1 Rh1 H805 40.2(15) 2_556 .
Rh2 Rh1 H805 130.0(15) . .
Rh3 Rh1 H805 86.0(10) . .
H802 Rh1 H805 91.4(12) . .
H803 Rh1 H805 170(2) . .
H804 Rh1 H805 88.1(13) . .
P2 Rh2 Rh2 132.41(2) . 2_556
P2 Rh2 Rh1 137.40(2) . .
Rh2 Rh2 Rh1 90.194(7) 2_556 .
P2 Rh2 Rh3 134.00(2) . .
Rh2 Rh2 Rh3 60.675(9) 2_556 .
Rh1 Rh2 Rh3 60.380(8) . .
P2 Rh2 Rh3 135.27(2) . 2_556
Rh2 Rh2 Rh3 60.323(9) 2_556 2_556
Rh1 Rh2 Rh3 59.608(8) . 2_556
Rh3 Rh2 Rh3 90.656(11) . 2_556
P2 Rh2 H801 95.4(13) . .
Rh2 Rh2 H801 37.0(13) 2_556 .
Rh1 Rh2 H801 127.2(13) . .
Rh3 Rh2 H801 84.9(9) . .
Rh3 Rh2 H801 84.6(9) 2_556 .
P2 Rh2 H803 97.3(12) . .
Rh2 Rh2 H803 130.2(12) 2_556 .
Rh1 Rh2 H803 40.1(12) . .
Rh3 Rh2 H803 87.6(13) . .
Rh3 Rh2 H803 85.0(13) 2_556 .
H801 Rh2 H803 167.1(18) . .
P2 Rh2 H806 96.2(10) . .
Rh2 Rh2 H806 86.1(11) 2_556 .
Rh1 Rh2 H806 85.1(10) . .
Rh3 Rh2 H806 37.9(10) . .
Rh3 Rh2 H806 128.6(10) 2_556 .
H801 Rh2 H806 90.1(11) . .
H803 Rh2 H806 90.4(17) . .
P2 Rh2 H807 99.8(12) . .
Rh2 Rh2 H807 83.7(12) 2_556 .
Rh1 Rh2 H807 82.8(11) . .
Rh3 Rh2 H807 126.2(11) . .
Rh3 Rh2 H807 35.5(11) 2_556 .
H801 Rh2 H807 89.0(12) . .
H803 Rh2 H807 86.9(17) . .
H806 Rh2 H807 164.0(16) . .
P3 Rh3 Rh1 132.95(2) . 2_556
P3 Rh3 Rh2 137.54(2) . .
Rh1 Rh3 Rh2 89.512(10) 2_556 .
P3 Rh3 Rh1 135.06(2) . .
Rh1 Rh3 Rh1 59.688(10) 2_556 .
Rh2 Rh3 Rh1 59.553(8) . .
P3 Rh3 Rh2 136.12(2) . 2_556
Rh1 Rh3 Rh2 59.761(8) 2_556 2_556
Rh2 Rh3 Rh2 59.001(10) . 2_556
Rh1 Rh3 Rh2 88.758(10) . 2_556
P3 Rh3 H802 96.5(12) . .
Rh1 Rh3 H802 86.8(11) 2_556 .
Rh2 Rh3 H802 83.7(11) . .
Rh1 Rh3 H802 38.8(11) . .
Rh2 Rh3 H802 127.4(11) 2_556 .
P3 Rh3 H806 99.8(11) . .
Rh1 Rh3 H806 127.3(11) 2_556 .
Rh2 Rh3 H806 37.8(11) . .
Rh1 Rh3 H806 84.3(10) . .
Rh2 Rh3 H806 84.5(11) 2_556 .
H802 Rh3 H806 86.5(16) . .
P4 Rh4 Rh6 132.77(2) . 2
P4 Rh4 Rh5 136.83(2) . .
Rh6 Rh4 Rh5 90.396(10) 2 .
P4 Rh4 Rh6 134.60(2) . .
Rh6 Rh4 Rh6 60.504(10) 2 .
Rh5 Rh4 Rh6 59.980(8) . .
P4 Rh4 Rh5 135.63(2) . 2
Rh6 Rh4 Rh5 60.047(8) 2 2
Rh5 Rh4 Rh5 59.607(10) . 2
Rh6 Rh4 Rh5 89.718(10) . 2
P4 Rh4 H903 95.4(12) . .
Rh6 Rh4 H903 85.9(11) 2 .
Rh5 Rh4 H903 86.3(11) . .
Rh6 Rh4 H903 39.2(11) . .
Rh5 Rh4 H903 128.9(12) 2 .
P4 Rh4 H904 93.5(12) . .
Rh6 Rh4 H904 39.4(12) 2 .
Rh5 Rh4 H904 129.7(12) . .
Rh6 Rh4 H904 84.9(12) . .
Rh5 Rh4 H904 87.9(12) 2 .
H903 Rh4 H904 87.0(16) . .
P4 Rh4 H905 97.3(11) . .
Rh6 Rh4 H905 129.9(11) 2 .
Rh5 Rh4 H905 39.5(11) . .
Rh6 Rh4 H905 85.5(11) . .
Rh5 Rh4 H905 86.4(11) 2 .
H903 Rh4 H905 89.1(16) . .
H904 Rh4 H905 168.9(16) . .
P4 Rh4 H906 98.2(10) . .
Rh6 Rh4 H906 84.4(10) 2 .
Rh5 Rh4 H906 84.3(11) . .
Rh6 Rh4 H906 127.1(10) . .
Rh5 Rh4 H906 37.4(10) 2 .
H903 Rh4 H906 166.4(16) . .
H904 Rh4 H906 91.4(16) . .
H905 Rh4 H906 89.8(15) . .
P5 Rh5 Rh5 133.11(2) . 2
P5 Rh5 Rh4 134.46(2) . .
Rh5 Rh5 Rh4 60.439(9) 2 .
P5 Rh5 Rh6 136.62(2) . .
Rh5 Rh5 Rh6 90.268(7) 2 .
Rh4 Rh5 Rh6 60.103(8) . .
P5 Rh5 Rh4 135.80(2) . 2
Rh5 Rh5 Rh4 59.954(9) 2 2
Rh4 Rh5 Rh4 89.707(10) . 2
Rh6 Rh5 Rh4 59.482(8) . 2
P5 Rh5 H901 96.0(11) . .
Rh5 Rh5 H901 130.9(11) 2 .
Rh4 Rh5 H901 87.5(11) . .
Rh6 Rh5 H901 40.6(11) . .
Rh4 Rh5 H901 85.9(11) 2 .
P5 Rh5 H905 92.3(11) . .
Rh5 Rh5 H905 89.1(12) 2 .
Rh4 Rh5 H905 42.2(11) . .
Rh6 Rh5 H905 87.5(11) . .
Rh4 Rh5 H905 131.9(11) 2 .
H901 Rh5 H905 89.7(16) . .
P5 Rh5 H907 92.7(12) . .
Rh5 Rh5 H907 40.4(12) 2 .
Rh4 Rh5 H907 87.3(8) . .
Rh6 Rh5 H907 130.6(12) . .
Rh4 Rh5 H907 86.9(8) 2 .
H901 Rh5 H907 171.1(16) . .
H905 Rh5 H907 91.3(11) . .
P6 Rh6 Rh4 132.22(2) . 2
P6 Rh6 Rh5 133.89(2) . .
Rh4 Rh6 Rh5 60.471(8) 2 .
P6 Rh6 Rh4 137.59(2) . .
Rh4 Rh6 Rh4 90.170(11) 2 .
Rh5 Rh6 Rh4 59.918(8) . .
P6 Rh6 Rh6 136.30(2) . 2
Rh4 Rh6 Rh6 60.091(9) 2 2
Rh5 Rh6 Rh6 89.724(7) . 2
Rh4 Rh6 Rh6 59.405(9) . 2
P6 Rh6 H901 94.0(11) . .
Rh4 Rh6 H901 86.3(11) 2 .
Rh5 Rh6 H901 39.9(11) . .
Rh4 Rh6 H901 86.9(11) . .
Rh6 Rh6 H901 129.6(11) 2 .
P6 Rh6 H902 98.1(13) . .
Rh4 Rh6 H902 85.2(9) 2 .
Rh5 Rh6 H902 128.0(13) . .
Rh4 Rh6 H902 84.6(9) . .
Rh6 Rh6 H902 38.3(13) 2 .
H901 Rh6 H902 167.9(17) . .
P6 Rh6 H903 97.5(12) . .
Rh4 Rh6 H903 130.3(12) 2 .
Rh5 Rh6 H903 86.9(11) . .
Rh4 Rh6 H903 40.1(12) . .
Rh6 Rh6 H903 85.5(12) 2 .
H901 Rh6 H903 90.9(16) . .
H902 Rh6 H903 88.1(12) . .
C13 P1 C1 101.75(14) . .
C13 P1 C7 102.15(14) . .
C1 P1 C7 109.47(14) . .
C13 P1 Rh1 114.48(10) . .
C1 P1 Rh1 113.81(10) . .
C7 P1 Rh1 113.93(10) . .
C31 P2 C19 102.46(14) . .
C31 P2 C25 101.34(13) . .
C19 P2 C25 110.11(14) . .
C31 P2 Rh2 114.89(10) . .
C19 P2 Rh2 113.31(10) . .
C25 P2 Rh2 113.59(10) . .
C49 P3 C37 102.33(14) . .
C49 P3 C43 101.57(14) . .
C37 P3 C43 109.73(15) . .
C49 P3 Rh3 114.79(10) . .
C37 P3 Rh3 113.36(10) . .
C43 P3 Rh3 113.88(10) . .
C61 P4 C67 101.93(14) . .
C61 P4 C73 101.82(14) . .
C67 P4 C73 110.38(14) . .
C61 P4 Rh4 115.00(11) . .
C67 P4 Rh4 113.64(10) . .
C73 P4 Rh4 112.97(10) . .
C79 P5 C85 101.20(14) . .
C79 P5 C91 102.00(14) . .
C85 P5 C91 110.37(14) . .
C79 P5 Rh5 115.47(10) . .
C85 P5 Rh5 113.15(10) . .
C91 P5 Rh5 113.49(10) . .
C109 P6 C103 101.45(14) . .
C109 P6 C97 102.10(14) . .
C103 P6 C97 109.86(14) . .
C109 P6 Rh6 115.76(10) . .
C103 P6 Rh6 113.40(10) . .
C97 P6 Rh6 113.14(10) . .
C6 C1 C2 110.8(3) . .
C6 C1 P1 115.1(2) . .
C2 C1 P1 115.2(2) . .
C6 C1 H1 104.8 . .
C2 C1 H1 104.8 . .
P1 C1 H1 104.8 . .
C3 C2 C1 111.5(3) . .
C3 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
C3 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
C4 C3 C2 111.6(3) . .
C4 C3 H3A 109.3 . .
C2 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C2 C3 H3B 109.3 . .
H3A C3 H3B 108.0 . .
C5 C4 C3 110.5(3) . .
C5 C4 H4A 109.5 . .
C3 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
C4 C5 C6 110.5(3) . .
C4 C5 H5A 109.5 . .
C6 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 108.1 . .
C5 C6 C1 111.3(3) . .
C5 C6 H6A 109.4 . .
C1 C6 H6A 109.4 . .
C5 C6 H6B 109.4 . .
C1 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
C12 C7 C8 110.4(3) . .
C12 C7 P1 112.3(2) . .
C8 C7 P1 117.9(2) . .
C12 C7 H7 105.0 . .
C8 C7 H7 105.0 . .
P1 C7 H7 105.0 . .
C9 C8 C7 111.4(3) . .
C9 C8 H8A 109.3 . .
C7 C8 H8A 109.3 . .
C9 C8 H8B 109.3 . .
C7 C8 H8B 109.3 . .
H8A C8 H8B 108.0 . .
C10 C9 C8 112.9(3) . .
C10 C9 H9A 109.0 . .
C8 C9 H9A 109.0 . .
C10 C9 H9B 109.0 . .
C8 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
C9 C10 C11 110.1(3) . .
C9 C10 H10A 109.6 . .
C11 C10 H10A 109.6 . .
C9 C10 H10B 109.6 . .
C11 C10 H10B 109.6 . .
H10A C10 H10B 108.2 . .
C10 C11 C12 110.3(3) . .
C10 C11 H11A 109.6 . .
C12 C11 H11A 109.6 . .
C10 C11 H11B 109.6 . .
C12 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
C11 C12 C7 111.7(3) . .
C11 C12 H12A 109.3 . .
C7 C12 H12A 109.3 . .
C11 C12 H12B 109.3 . .
C7 C12 H12B 109.3 . .
H12A C12 H12B 107.9 . .
C18 C13 C14 110.1(3) . .
C18 C13 P1 111.3(2) . .
C14 C13 P1 114.8(2) . .
C18 C13 H13 106.7 . .
C14 C13 H13 106.7 . .
P1 C13 H13 106.7 . .
C13 C14 C15 109.7(3) . .
C13 C14 H14A 109.7 . .
C15 C14 H14A 109.7 . .
C13 C14 H14B 109.7 . .
C15 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
C16 C15 C14 111.9(3) . .
C16 C15 H15A 109.2 . .
C14 C15 H15A 109.2 . .
C16 C15 H15B 109.2 . .
C14 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C17 C16 C15 112.0(3) . .
C17 C16 H16A 109.2 . .
C15 C16 H16A 109.2 . .
C17 C16 H16B 109.2 . .
C15 C16 H16B 109.2 . .
H16A C16 H16B 107.9 . .
C16 C17 C18 111.0(3) . .
C16 C17 H17A 109.4 . .
C18 C17 H17A 109.4 . .
C16 C17 H17B 109.4 . .
C18 C17 H17B 109.4 . .
H17A C17 H17B 108.0 . .
C17 C18 C13 110.4(3) . .
C17 C18 H18A 109.6 . .
C13 C18 H18A 109.6 . .
C17 C18 H18B 109.6 . .
C13 C18 H18B 109.6 . .
H18A C18 H18B 108.1 . .
C20 C19 C24 110.6(3) . .
C20 C19 P2 112.3(2) . .
C24 C19 P2 118.3(2) . .
C20 C19 H19 104.8 . .
C24 C19 H19 104.8 . .
P2 C19 H19 104.8 . .
C21 C20 C19 111.1(3) . .
C21 C20 H20A 109.4 . .
C19 C20 H20A 109.4 . .
C21 C20 H20B 109.4 . .
C19 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
C22 C21 C20 111.4(3) . .
C22 C21 H21A 109.3 . .
C20 C21 H21A 109.3 . .
C22 C21 H21B 109.3 . .
C20 C21 H21B 109.3 . .
H21A C21 H21B 108.0 . .
C21 C22 C23 110.1(3) . .
C21 C22 H22A 109.6 . .
C23 C22 H22A 109.6 . .
C21 C22 H22B 109.6 . .
C23 C22 H22B 109.6 . .
H22A C22 H22B 108.2 . .
C22 C23 C24 112.7(3) . .
C22 C23 H23A 109.1 . .
C24 C23 H23A 109.1 . .
C22 C23 H23B 109.1 . .
C24 C23 H23B 109.1 . .
H23A C23 H23B 107.8 . .
C23 C24 C19 111.6(3) . .
C23 C24 H24A 109.3 . .
C19 C24 H24A 109.3 . .
C23 C24 H24B 109.3 . .
C19 C24 H24B 109.3 . .
H24A C24 H24B 108.0 . .
C30 C25 C26 110.6(3) . .
C30 C25 P2 115.0(2) . .
C26 C25 P2 114.6(2) . .
C30 C25 H25 105.2 . .
C26 C25 H25 105.2 . .
P2 C25 H25 105.2 . .
C27 C26 C25 110.7(3) . .
C27 C26 H26A 109.5 . .
C25 C26 H26A 109.5 . .
C27 C26 H26B 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 108.1 . .
C28 C27 C26 111.7(3) . .
C28 C27 H27A 109.3 . .
C26 C27 H27A 109.3 . .
C28 C27 H27B 109.3 . .
C26 C27 H27B 109.3 . .
H27A C27 H27B 107.9 . .
C29 C28 C27 110.3(3) . .
C29 C28 H28A 109.6 . .
C27 C28 H28A 109.6 . .
C29 C28 H28B 109.6 . .
C27 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
C28 C29 C30 110.9(3) . .
C28 C29 H29A 109.5 . .
C30 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
C29 C30 C25 111.1(3) . .
C29 C30 H30A 109.4 . .
C25 C30 H30A 109.4 . .
C29 C30 H30B 109.4 . .
C25 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
C32 C31 C36 110.1(3) . .
C32 C31 P2 114.7(2) . .
C36 C31 P2 111.4(2) . .
C32 C31 H31 106.7 . .
C36 C31 H31 106.7 . .
P2 C31 H31 106.7 . .
C31 C32 C33 110.1(3) . .
C31 C32 H32A 109.6 . .
C33 C32 H32A 109.6 . .
C31 C32 H32B 109.6 . .
C33 C32 H32B 109.6 . .
H32A C32 H32B 108.1 . .
C32 C33 C34 111.9(3) . .
C32 C33 H33A 109.2 . .
C34 C33 H33A 109.2 . .
C32 C33 H33B 109.2 . .
C34 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
C35 C34 C33 111.3(3) . .
C35 C34 H34A 109.4 . .
C33 C34 H34A 109.4 . .
C35 C34 H34B 109.4 . .
C33 C34 H34B 109.4 . .
H34A C34 H34B 108.0 . .
C34 C35 C36 112.0(3) . .
C34 C35 H35A 109.2 . .
C36 C35 H35A 109.2 . .
C34 C35 H35B 109.2 . .
C36 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
C35 C36 C31 110.6(2) . .
C35 C36 H36A 109.5 . .
C31 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C31 C36 H36B 109.5 . .
H36A C36 H36B 108.1 . .
C38 C37 C42 109.4(3) . .
C38 C37 P3 112.8(2) . .
C42 C37 P3 118.7(2) . .
C38 C37 H37 104.9 . .
C42 C37 H37 104.9 . .
P3 C37 H37 104.9 . .
C37 C38 C39 111.4(3) . .
C37 C38 H38A 109.4 . .
C39 C38 H38A 109.4 . .
C37 C38 H38B 109.4 . .
C39 C38 H38B 109.4 . .
H38A C38 H38B 108.0 . .
C40 C39 C38 110.9(3) . .
C40 C39 H39A 109.5 . .
C38 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 108.0 . .
C41 C40 C39 110.9(3) . .
C41 C40 H40A 109.5 . .
C39 C40 H40A 109.5 . .
C41 C40 H40B 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 108.1 . .
C40 C41 C42 112.1(3) . .
C40 C41 H41A 109.2 . .
C42 C41 H41A 109.2 . .
C40 C41 H41B 109.2 . .
C42 C41 H41B 109.2 . .
H41A C41 H41B 107.9 . .
C41 C42 C37 111.6(3) . .
C41 C42 H42A 109.3 . .
C37 C42 H42A 109.3 . .
C41 C42 H42B 109.3 . .
C37 C42 H42B 109.3 . .
H42A C42 H42B 108.0 . .
C44 C43 C48 109.7(3) . .
C44 C43 P3 115.5(2) . .
C48 C43 P3 115.7(2) . .
C44 C43 H43 104.9 . .
C48 C43 H43 104.9 . .
P3 C43 H43 104.9 . .
C45 C44 C43 111.5(3) . .
C45 C44 H44A 109.3 . .
C43 C44 H44A 109.3 . .
C45 C44 H44B 109.3 . .
C43 C44 H44B 109.3 . .
H44A C44 H44B 108.0 . .
C46 C45 C44 112.4(3) . .
C46 C45 H45A 109.1 . .
C44 C45 H45A 109.1 . .
C46 C45 H45B 109.1 . .
C44 C45 H45B 109.1 . .
H45A C45 H45B 107.9 . .
C47 C46 C45 110.7(3) . .
C47 C46 H46A 109.5 . .
C45 C46 H46A 109.5 . .
C47 C46 H46B 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 108.1 . .
C46 C47 C48 110.9(3) . .
C46 C47 H47A 109.5 . .
C48 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
C48 C47 H47B 109.5 . .
H47A C47 H47B 108.1 . .
C47 C48 C43 110.8(3) . .
C47 C48 H48A 109.5 . .
C43 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
C43 C48 H48B 109.5 . .
H48A C48 H48B 108.1 . .
C50 C49 C54 109.8(3) . .
C50 C49 P3 112.1(2) . .
C54 C49 P3 113.9(2) . .
C50 C49 H49 106.9 . .
C54 C49 H49 106.9 . .
P3 C49 H49 106.9 . .
C51 C50 C49 110.9(3) . .
C51 C50 H50A 109.5 . .
C49 C50 H50A 109.5 . .
C51 C50 H50B 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 108.1 . .
C52 C51 C50 111.3(3) . .
C52 C51 H51A 109.4 . .
C50 C51 H51A 109.4 . .
C52 C51 H51B 109.4 . .
C50 C51 H51B 109.4 . .
H51A C51 H51B 108.0 . .
C53 C52 C51 111.7(3) . .
C53 C52 H52A 109.3 . .
C51 C52 H52A 109.3 . .
C53 C52 H52B 109.3 . .
C51 C52 H52B 109.3 . .
H52A C52 H52B 107.9 . .
C52 C53 C54 112.0(3) . .
C52 C53 H53A 109.2 . .
C54 C53 H53A 109.2 . .
C52 C53 H53B 109.2 . .
C54 C53 H53B 109.2 . .
H53A C53 H53B 107.9 . .
C53 C54 C49 110.4(3) . .
C53 C54 H54A 109.6 . .
C49 C54 H54A 109.6 . .
C53 C54 H54B 109.6 . .
C49 C54 H54B 109.6 . .
H54A C54 H54B 108.1 . .
C66 C61 C62 110.0(3) . .
C66 C61 P4 111.7(2) . .
C62 C61 P4 114.5(2) . .
C66 C61 H61 106.7 . .
C62 C61 H61 106.7 . .
P4 C61 H61 106.7 . .
C61 C62 C63 109.6(3) . .
C61 C62 H62A 109.8 . .
C63 C62 H62A 109.8 . .
C61 C62 H62B 109.8 . .
C63 C62 H62B 109.8 . .
H62A C62 H62B 108.2 . .
C64 C63 C62 112.1(3) . .
C64 C63 H63A 109.2 . .
C62 C63 H63A 109.2 . .
C64 C63 H63B 109.2 . .
C62 C63 H63B 109.2 . .
H63A C63 H63B 107.9 . .
C63 C64 C65 111.7(3) . .
C63 C64 H64A 109.3 . .
C65 C64 H64A 109.3 . .
C63 C64 H64B 109.3 . .
C65 C64 H64B 109.3 . .
H64A C64 H64B 107.9 . .
C64 C65 C66 111.3(3) . .
C64 C65 H65A 109.4 . .
C66 C65 H65A 109.4 . .
C64 C65 H65B 109.4 . .
C66 C65 H65B 109.4 . .
H65A C65 H65B 108.0 . .
C65 C66 C61 110.6(3) . .
C65 C66 H66A 109.5 . .
C61 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
C61 C66 H66B 109.5 . .
H66A C66 H66B 108.1 . .
C72 C67 C68 109.8(3) . .
C72 C67 P4 115.2(2) . .
C68 C67 P4 115.3(2) . .
C72 C67 H67 105.1 . .
C68 C67 H67 105.1 . .
P4 C67 H67 105.1 . .
C69 C68 C67 111.5(3) . .
C69 C68 H68A 109.3 . .
C67 C68 H68A 109.3 . .
C69 C68 H68B 109.3 . .
C67 C68 H68B 109.3 . .
H68A C68 H68B 108.0 . .
C70 C69 C68 111.4(3) . .
C70 C69 H69A 109.4 . .
C68 C69 H69A 109.4 . .
C70 C69 H69B 109.4 . .
C68 C69 H69B 109.4 . .
H69A C69 H69B 108.0 . .
C69 C70 C71 110.7(3) . .
C69 C70 H70A 109.5 . .
C71 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
C71 C70 H70B 109.5 . .
H70A C70 H70B 108.1 . .
C70 C71 C72 111.4(3) . .
C70 C71 H71A 109.4 . .
C72 C71 H71A 109.4 . .
C70 C71 H71B 109.4 . .
C72 C71 H71B 109.4 . .
H71A C71 H71B 108.0 . .
C67 C72 C71 111.5(3) . .
C67 C72 H72A 109.3 . .
C71 C72 H72A 109.3 . .
C67 C72 H72B 109.3 . .
C71 C72 H72B 109.3 . .
H72A C72 H72B 108.0 . .
C78 C73 C74 110.2(3) . .
C78 C73 P4 112.4(2) . .
C74 C73 P4 118.1(2) . .
C78 C73 H73 104.9 . .
C74 C73 H73 104.9 . .
P4 C73 H73 104.9 . .
C75 C74 C73 111.0(3) . .
C75 C74 H74A 109.4 . .
C73 C74 H74A 109.4 . .
C75 C74 H74B 109.4 . .
C73 C74 H74B 109.4 . .
H74A C74 H74B 108.0 . .
C76 C75 C74 112.2(3) . .
C76 C75 H75A 109.2 . .
C74 C75 H75A 109.2 . .
C76 C75 H75B 109.2 . .
C74 C75 H75B 109.2 . .
H75A C75 H75B 107.9 . .
C75 C76 C77 111.0(3) . .
C75 C76 H76A 109.4 . .
C77 C76 H76A 109.4 . .
C75 C76 H76B 109.4 . .
C77 C76 H76B 109.4 . .
H76A C76 H76B 108.0 . .
C76 C77 C78 111.4(3) . .
C76 C77 H77A 109.4 . .
C78 C77 H77A 109.4 . .
C76 C77 H77B 109.4 . .
C78 C77 H77B 109.4 . .
H77A C77 H77B 108.0 . .
C73 C78 C77 111.5(3) . .
C73 C78 H78A 109.3 . .
C77 C78 H78A 109.3 . .
C73 C78 H78B 109.3 . .
C77 C78 H78B 109.3 . .
H78A C78 H78B 108.0 . .
C84 C79 C80 109.8(3) . .
C84 C79 P5 115.1(2) . .
C80 C79 P5 112.0(2) . .
C84 C79 H79 106.5 . .
C80 C79 H79 106.5 . .
P5 C79 H79 106.5 . .
C81 C80 C79 110.9(3) . .
C81 C80 H80A 109.5 . .
C79 C80 H80A 109.5 . .
C81 C80 H80B 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 108.1 . .
C82 C81 C80 111.1(3) . .
C82 C81 H81A 109.4 . .
C80 C81 H81A 109.4 . .
C82 C81 H81B 109.4 . .
C80 C81 H81B 109.4 . .
H81A C81 H81B 108.0 . .
C81 C82 C83 112.1(3) . .
C81 C82 H82A 109.2 . .
C83 C82 H82A 109.2 . .
C81 C82 H82B 109.2 . .
C83 C82 H82B 109.2 . .
H82A C82 H82B 107.9 . .
C82 C83 C84 111.9(3) . .
C82 C83 H83A 109.2 . .
C84 C83 H83A 109.2 . .
C82 C83 H83B 109.2 . .
C84 C83 H83B 109.2 . .
H83A C83 H83B 107.9 . .
C79 C84 C83 109.7(3) . .
C79 C84 H84A 109.7 . .
C83 C84 H84A 109.7 . .
C79 C84 H84B 109.7 . .
C83 C84 H84B 109.7 . .
H84A C84 H84B 108.2 . .
C90 C85 C86 110.0(3) . .
C90 C85 P5 115.3(2) . .
C86 C85 P5 115.2(2) . .
C90 C85 H85 105.0 . .
C86 C85 H85 105.0 . .
P5 C85 H85 105.0 . .
C85 C86 C87 110.8(3) . .
C85 C86 H86A 109.5 . .
C87 C86 H86A 109.5 . .
C85 C86 H86B 109.5 . .
C87 C86 H86B 109.5 . .
H86A C86 H86B 108.1 . .
C88 C87 C86 110.1(3) . .
C88 C87 H87A 109.6 . .
C86 C87 H87A 109.6 . .
C88 C87 H87B 109.6 . .
C86 C87 H87B 109.6 . .
H87A C87 H87B 108.1 . .
C87 C88 C89 110.3(3) . .
C87 C88 H88A 109.6 . .
C89 C88 H88A 109.6 . .
C87 C88 H88B 109.6 . .
C89 C88 H88B 109.6 . .
H88A C88 H88B 108.1 . .
C88 C89 C90 112.0(3) . .
C88 C89 H89A 109.2 . .
C90 C89 H89A 109.2 . .
C88 C89 H89B 109.2 . .
C90 C89 H89B 109.2 . .
H89A C89 H89B 107.9 . .
C85 C90 C89 111.2(3) . .
C85 C90 H90A 109.4 . .
C89 C90 H90A 109.4 . .
C85 C90 H90B 109.4 . .
C89 C90 H90B 109.4 . .
H90A C90 H90B 108.0 . .
C96 C91 C92 109.9(3) . .
C96 C91 P5 112.9(2) . .
C92 C91 P5 117.8(2) . .
C96 C91 H91 105.0 . .
C92 C91 H91 105.0 . .
P5 C91 H91 105.0 . .
C93 C92 C91 112.1(3) . .
C93 C92 H92A 109.2 . .
C91 C92 H92A 109.2 . .
C93 C92 H92B 109.2 . .
C91 C92 H92B 109.2 . .
H92A C92 H92B 107.9 . .
C94 C93 C92 112.1(3) . .
C94 C93 H93A 109.2 . .
C92 C93 H93A 109.2 . .
C94 C93 H93B 109.2 . .
C92 C93 H93B 109.2 . .
H93A C93 H93B 107.9 . .
C95 C94 C93 110.5(3) . .
C95 C94 H94A 109.5 . .
C93 C94 H94A 109.5 . .
C95 C94 H94B 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 108.1 . .
C94 C95 C96 110.8(3) . .
C94 C95 H95A 109.5 . .
C96 C95 H95A 109.5 . .
C94 C95 H95B 109.5 . .
C96 C95 H95B 109.5 . .
H95A C95 H95B 108.1 . .
C91 C96 C95 111.3(3) . .
C91 C96 H96A 109.4 . .
C95 C96 H96A 109.4 . .
C91 C96 H96B 109.4 . .
C95 C96 H96B 109.4 . .
H96A C96 H96B 108.0 . .
C102 C97 C98 110.2(3) . .
C102 C97 P6 112.1(2) . .
C98 C97 P6 118.0(2) . .
C102 C97 H97 105.1 . .
C98 C97 H97 105.1 . .
P6 C97 H97 105.1 . .
C99 C98 C97 110.8(3) . .
C99 C98 H98A 109.5 . .
C97 C98 H98A 109.5 . .
C99 C98 H98B 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 108.1 . .
C100 C99 C98 112.8(3) . .
C100 C99 H99A 109.0 . .
C98 C99 H99A 109.0 . .
C100 C99 H99B 109.0 . .
C98 C99 H99B 109.0 . .
H99A C99 H99B 107.8 . .
C99 C100 C101 110.5(3) . .
C99 C100 H10C 109.6 . .
C101 C100 H10C 109.6 . .
C99 C100 H10D 109.6 . .
C101 C100 H10D 109.6 . .
H10C C100 H10D 108.1 . .
C100 C101 C102 111.0(3) . .
C100 C101 H10E 109.4 . .
C102 C101 H10E 109.4 . .
C100 C101 H10F 109.4 . .
C102 C101 H10F 109.4 . .
H10E C101 H10F 108.0 . .
C101 C102 C97 111.0(3) . .
C101 C102 H10G 109.4 . .
C97 C102 H10G 109.4 . .
C101 C102 H10H 109.4 . .
C97 C102 H10H 109.4 . .
H10G C102 H10H 108.0 . .
C108 C103 C104 110.7(3) . .
C108 C103 P6 115.4(2) . .
C104 C103 P6 114.8(2) . .
C108 C103 H103 104.9 . .
C104 C103 H103 104.9 . .
P6 C103 H103 104.9 . .
C105 C104 C103 110.8(3) . .
C105 C104 H10I 109.5 . .
C103 C104 H10I 109.5 . .
C105 C104 H10J 109.5 . .
C103 C104 H10J 109.5 . .
H10I C104 H10J 108.1 . .
C106 C105 C104 110.0(3) . .
C106 C105 H10K 109.7 . .
C104 C105 H10K 109.7 . .
C106 C105 H10L 109.7 . .
C104 C105 H10L 109.7 . .
H10K C105 H10L 108.2 . .
C105 C106 C107 111.1(3) . .
C105 C106 H10M 109.4 . .
C107 C106 H10M 109.4 . .
C105 C106 H10N 109.4 . .
C107 C106 H10N 109.4 . .
H10M C106 H10N 108.0 . .
C106 C107 C108 111.7(3) . .
C106 C107 H10O 109.3 . .
C108 C107 H10O 109.3 . .
C106 C107 H10P 109.3 . .
C108 C107 H10P 109.3 . .
H10O C107 H10P 107.9 . .
C107 C108 C103 111.3(3) . .
C107 C108 H10Q 109.4 . .
C103 C108 H10Q 109.4 . .
C107 C108 H10R 109.4 . .
C103 C108 H10R 109.4 . .
H10Q C108 H10R 108.0 . .
C110 C109 C114 110.1(3) . .
C110 C109 P6 112.3(2) . .
C114 C109 P6 114.0(2) . .
C110 C109 H109 106.7 . .
C114 C109 H109 106.7 . .
P6 C109 H109 106.7 . .
C109 C110 C111 110.8(3) . .
C109 C110 H11C 109.5 . .
C111 C110 H11C 109.5 . .
C109 C110 H11D 109.5 . .
C111 C110 H11D 109.5 . .
H11C C110 H11D 108.1 . .
C112 C111 C110 111.2(3) . .
C112 C111 H11E 109.4 . .
C110 C111 H11E 109.4 . .
C112 C111 H11F 109.4 . .
C110 C111 H11F 109.4 . .
H11E C111 H11F 108.0 . .
C111 C112 C113 112.2(3) . .
C111 C112 H11G 109.2 . .
C113 C112 H11G 109.2 . .
C111 C112 H11H 109.2 . .
C113 C112 H11H 109.2 . .
H11G C112 H11H 107.9 . .
C112 C113 C114 111.6(3) . .
C112 C113 H11I 109.3 . .
C114 C113 H11I 109.3 . .
C112 C113 H11J 109.3 . .
C114 C113 H11J 109.3 . .
H11I C113 H11J 108.0 . .
C113 C114 C109 110.0(3) . .
C113 C114 H11K 109.7 . .
C109 C114 H11K 109.7 . .
C113 C114 H11L 109.7 . .
C109 C114 H11L 109.7 . .
H11K C114 H11L 108.2 . .
C212 C211 C216 114.7(3) . .
C212 C211 B1 124.6(3) . .
C216 C211 B1 120.5(3) . .
C213 C212 C211 122.0(3) . .
C213 C212 H212 119.0 . .
C211 C212 H212 119.0 . .
C214 C213 C212 121.7(3) . .
C214 C213 C217 118.9(4) . .
C212 C213 C217 119.5(3) . .
C213 C214 C215 117.8(4) . .
C213 C214 H214 121.1 . .
C215 C214 H214 121.1 . .
C216 C215 C214 120.5(4) . .
C216 C215 C218 121.2(4) . .
C214 C215 C218 118.3(4) . .
C215 C216 C211 123.2(3) . .
C215 C216 H216 118.4 . .
C211 C216 H216 118.4 . .
F11 C217 F13 105.2(4) . .
F11 C217 F12 107.2(4) . .
F13 C217 F12 103.9(4) . .
F11 C217 C213 113.6(4) . .
F13 C217 C213 112.5(4) . .
F12 C217 C213 113.6(4) . .
F14 C218 F15 107.4(5) . .
F14 C218 F16 108.2(4) . .
F15 C218 F16 106.0(4) . .
F14 C218 C215 112.2(4) . .
F15 C218 C215 112.8(4) . .
F16 C218 C215 110.1(5) . .
C226 C221 C222 113.9(3) . .
C226 C221 B1 124.9(3) . .
C222 C221 B1 121.1(3) . .
C223 C222 C221 122.1(4) . .
C223 C222 H222 119.0 . .
C221 C222 H222 119.0 . .
C224 C223 C222 121.3(4) . .
C224 C223 C227 118.9(4) . .
C222 C223 C227 119.8(4) . .
C223 C224 C225 118.3(4) . .
C223 C224 H224 120.8 . .
C225 C224 H224 120.8 . .
C224 C225 C226 120.8(4) . .
C224 C225 C228 119.7(4) . .
C226 C225 C228 119.4(4) . .
C225 C226 C221 123.4(4) . .
C225 C226 H226 118.3 . .
C221 C226 H226 118.3 . .
F21 C227 F23 128.1(8) . .
F21 C227 F22 97.8(5) . .
F23 C227 F22 86.0(10) . .
F21 C227 F23B 89.1(12) . .
F23 C227 F23B 55.5(7) . .
F22 C227 F23B 133.6(10) . .
F21 C227 C223 114.1(8) . .
F23 C227 C223 113.5(6) . .
F22 C227 C223 108.3(9) . .
F23B C227 C223 110.4(8) . .
F24B C228 F24 134.2(9) . .
F24B C228 F25B 118.6(18) . .
F24 C228 F25B 47.4(18) . .
F24B C228 F25 42.9(11) . .
F24 C228 F25 106.4(10) . .
F25B C228 F25 129.9(9) . .
F24B C228 F26 68.4(14) . .
F24 C228 F26 101.0(11) . .
F25B C228 F26 56.6(19) . .
F25 C228 F26 105.0(11) . .
F24B C228 F26B 99.7(12) . .
F24 C228 F26B 54.8(8) . .
F25B C228 F26B 99.5(17) . .
F25 C228 F26B 57.9(8) . .
F26 C228 F26B 134.2(8) . .
F24B C228 C225 111.9(9) . .
F24 C228 C225 113.1(7) . .
F25B C228 C225 113.2(9) . .
F25 C228 C225 116.7(6) . .
F26 C228 C225 113.2(6) . .
F26B C228 C225 112.2(7) . .
C232 C231 C236 115.0(3) . .
C232 C231 B1 123.5(3) . .
C236 C231 B1 121.0(3) . .
C233 C232 C231 122.7(4) . .
C233 C232 H232 118.6 . .
C231 C232 H232 118.6 . .
C234 C233 C232 121.0(4) . .
C234 C233 C237 120.5(4) . .
C232 C233 C237 118.5(4) . .
C233 C234 C235 117.8(4) . .
C233 C234 H234 121.1 . .
C235 C234 H234 121.1 . .
C236 C235 C234 120.8(4) . .
C236 C235 C238 120.6(4) . .
C234 C235 C238 118.6(4) . .
C235 C236 C231 122.6(4) . .
C235 C236 H236 118.7 . .
C231 C236 H236 118.7 . .
F33A C237 F32B 71.3(10) . .
F33A C237 F31 115.2(9) . .
F32B C237 F31 119.3(12) . .
F33A C237 F32A 106.1(9) . .
F32B C237 F32A 36.8(12) . .
F31 C237 F32A 93.6(7) . .
F33A C237 F33B 32.7(10) . .
F32B C237 F33B 103.2(12) . .
F31 C237 F33B 93.3(9) . .
F32A C237 F33B 134.4(8) . .
F33A C237 C233 116.2(7) . .
F32B C237 C233 115.1(9) . .
F31 C237 C233 113.5(4) . .
F32A C237 C233 109.4(6) . .
F33B C237 C233 108.8(8) . .
F35B C238 F34 123.8(10) . .
F35B C238 F34B 120.0(12) . .
F34 C238 F34B 26.6(11) . .
F35B C238 F35 24.7(13) . .
F34 C238 F35 116.8(10) . .
F34B C238 F35 126.2(11) . .
F35B C238 C235 118.0(8) . .
F34 C238 C235 118.1(7) . .
F34B C238 C235 116.3(9) . .
F35 C238 C235 117.4(6) . .
F35B C238 F36 71.7(11) . .
F34 C238 F36 96.5(7) . .
F34B C238 F36 71.2(9) . .
F35 C238 F36 95.8(7) . .
C235 C238 F36 105.4(5) . .
F35B C238 F36B 96.4(11) . .
F34 C238 F36B 66.5(8) . .
F34B C238 F36B 92.9(9) . .
F35 C238 F36B 72.5(8) . .
C235 C238 F36B 104.7(5) . .
F36 C238 F36B 149.7(5) . .
C242 C241 C246 115.2(3) . .
C242 C241 B1 120.4(3) . .
C246 C241 B1 124.3(3) . .
C243 C242 C241 122.4(3) . .
C243 C242 H242 118.8 . .
C241 C242 H242 118.8 . .
C244 C243 C242 121.1(3) . .
C244 C243 C247 119.3(3) . .
C242 C243 C247 119.5(3) . .
C245 C244 C243 118.0(3) . .
C245 C244 H244 121.0 . .
C243 C244 H244 121.0 . .
C244 C245 C246 120.8(3) . .
C244 C245 C248 119.4(4) . .
C246 C245 C248 119.7(4) . .
C245 C246 C241 122.3(3) . .
C245 C246 H246 118.9 . .
C241 C246 H246 118.9 . .
F42 C247 F41 105.6(4) . .
F42 C247 F43 105.4(3) . .
F41 C247 F43 105.7(4) . .
F42 C247 C243 114.2(4) . .
F41 C247 C243 112.3(3) . .
F43 C247 C243 113.0(3) . .
F45 C248 F46 108.1(4) . .
F45 C248 F44 105.0(4) . .
F46 C248 F44 104.0(4) . .
F45 C248 C245 114.2(4) . .
F46 C248 C245 113.1(4) . .
F44 C248 C245 111.6(4) . .
C211 B1 C221 109.5(3) . .
C211 B1 C241 109.5(3) . .
C221 B1 C241 110.1(3) . .
C211 B1 C231 108.2(3) . .
C221 B1 C231 110.3(3) . .
C241 B1 C231 109.2(3) . .
C512 C511 C516 120.0 . .
C512 C511 C517 118.7(17) . .
C516 C511 C517 118.0(16) . .
C513 C512 C511 120.0 . .
C513 C512 H512 120.0 . .
C511 C512 H512 120.0 . .
C512 C513 C514 120.0 . .
C512 C513 H513 120.0 . .
C514 C513 H513 120.0 . .
C515 C514 C513 120.0 . .
C515 C514 H514 120.0 . .
C513 C514 H514 120.0 . .
C514 C515 C516 120.0 . .
C514 C515 H515 120.0 . .
C516 C515 H515 120.0 . .
C515 C516 C511 120.0 . .
C515 C516 H516 120.0 . .
C511 C516 H516 120.0 . .
C511 C517 H51C 109.5 . .
C511 C517 H51D 109.5 . .
H51C C517 H51D 109.5 . .
C511 C517 H51E 109.5 . .
H51C C517 H51E 109.5 . .
H51D C517 H51E 109.5 . .
C612 C611 C616 120.0 . .
C612 C611 C617 119.4(6) . .
C616 C611 C617 120.5(6) . .
C611 C612 C613 120.0 . .
C611 C612 H612 120.0 . .
C613 C612 H612 120.0 . .
C614 C613 C612 120.0 . .
C614 C613 H613 120.0 . .
C612 C613 H613 120.0 . .
C615 C614 C613 120.0 . .
C615 C614 H614 120.0 . .
C613 C614 H614 120.0 . .
C614 C615 C616 120.0 . .
C614 C615 H615 120.0 . .
C616 C615 H615 120.0 . .
C615 C616 C611 120.0 . .
C615 C616 H616 120.0 . .
C611 C616 H616 120.0 . .
C611 C617 H61A 109.5 . .
C611 C617 H61B 109.5 . .
H61A C617 H61B 109.5 . .
C611 C617 H61C 109.5 . .
H61A C617 H61C 109.5 . .
H61B C617 H61C 109.5 . .
C522 C521 C522 120.5(6) 2_656 .
C522 C521 C527 119.8(3) 2_656 .
C522 C521 C527 119.8(3) . .
C523 C522 C521 120.6(5) . .
C523 C522 H522 119.7 . .
C521 C522 H522 119.7 . .
C522 C523 C524 117.1(5) . .
C522 C523 H523 121.4 . .
C524 C523 H523 121.4 . .
C528 C524 C523 118.0(4) . 2_656
C528 C524 C523 118.0(3) . .
C523 C524 C523 124.0(7) 2_656 .
C521 C527 H52C 109.5 . .
C521 C527 H52D 109.5 . .
H52C C527 H52D 109.5 . .
C521 C527 H52E 109.5 . .
H52C C527 H52E 109.5 . .
H52D C527 H52E 109.5 . .
C524 C528 H52F 109.5 . .
C524 C528 H52G 109.5 . .
H52F C528 H52G 109.5 . .
C524 C528 H52H 109.5 . .
H52F C528 H52H 109.5 . .
H52G C528 H52H 109.5 . .
C532 C531 C536 120.0 . .
C532 C531 C537 119.3(5) . .
C536 C531 C537 120.6(5) . .
C531 C532 C533 120.0 . .
C531 C532 H532 120.0 . .
C533 C532 H532 120.0 . .
C532 C533 C534 120.0 . .
C532 C533 H533 120.0 . .
C534 C533 H533 120.0 . .
C535 C534 C533 120.0 . .
C535 C534 H534 120.0 . .
C533 C534 H534 120.0 . .
C534 C535 C536 120.0 . .
C534 C535 H535 120.0 . .
C536 C535 H535 120.0 . .
C535 C536 C531 120.0 . .
C535 C536 H536 120.0 . .
C531 C536 H536 120.0 . .
C531 C537 H53A 109.5 . .
C531 C537 H53B 109.5 . .
H53A C537 H53B 109.5 . .
C531 C537 H53C 109.5 . .
H53A C537 H53C 109.5 . .
H53B C537 H53C 109.5 . .
C542 C541 C546 120.0 . .
C542 C541 C547 114.5(11) . .
C546 C541 C547 125.5(11) . .
C543 C542 C541 120.0 . .
C543 C542 H542 120.0 . .
C541 C542 H542 120.0 . .
C544 C543 C542 120.0 . .
C544 C543 H543 120.0 . .
C542 C543 H543 120.0 . .
C545 C544 C543 120.0 . .
C545 C544 H544 120.0 . .
C543 C544 H544 120.0 . .
C544 C545 C546 120.0 . .
C544 C545 H545 120.0 . .
C546 C545 H545 120.0 . .
C545 C546 C541 120.0 . .
C545 C546 H546 120.0 . .
C541 C546 H546 120.0 . .
C541 C547 H54C 109.5 . .
C541 C547 H54D 109.5 . .
H54C C547 H54D 109.5 . .
C541 C547 H54E 109.5 . .
H54C C547 H54E 109.5 . .
H54D C547 H54E 109.5 . .
C644 C645 C646 120.0 . .
C644 C645 H645 120.0 . .
C646 C645 H645 120.0 . .
C643 C644 C645 120.0 . .
C643 C644 H644 120.0 . .
C645 C644 H644 120.0 . .
C644 C643 C642 120.0 . .
C644 C643 H643 120.0 . .
C642 C643 H643 120.0 . .
C643 C642 C641 120.0 . .
C643 C642 H642 120.0 . .
C641 C642 H642 120.0 . .
C646 C641 C642 120.0 . .
C646 C641 C647 119.4(6) . .
C642 C641 C647 120.6(6) . .
C641 C646 C645 120.0 . .
C641 C646 H646 120.0 . .
C645 C646 H646 120.0 . .
C641 C647 H64C 109.5 . .
C641 C647 H64D 109.5 . .
H64C C647 H64D 109.5 . .
C641 C647 H64E 109.5 . .
H64C C647 H64E 109.5 . .
H64D C647 H64E 109.5 . .
C552 C551 C556 120.0 . .
C552 C551 C557 118.4(6) . .
C556 C551 C557 120.4(6) . .
C553 C552 C551 120.0 . .
C553 C552 H552 120.0 . .
C551 C552 H552 120.0 . .
C552 C553 C554 120.0 . .
C552 C553 H553 120.0 . .
C554 C553 H553 120.0 . .
C553 C554 C555 120.0 . .
C553 C554 H554 120.0 . .
C555 C554 H554 120.0 . .
C556 C555 C554 120.0 . .
C556 C555 H555 120.0 . .
C554 C555 H555 120.0 . .
C555 C556 C551 120.0 . .
C555 C556 H556 120.0 . .
C551 C556 H556 120.0 . .
C551 C557 H55A 109.5 . .
C551 C557 H55B 109.5 . .
H55A C557 H55B 109.5 . .
C551 C557 H55C 109.5 . .
H55A C557 H55C 109.5 . .
H55B C557 H55C 109.5 . .
C652 C651 C656 120.0 . .
C652 C651 C657 119.6(6) . .
C656 C651 C657 120.1(6) . .
C653 C652 C651 120.0 . .
C653 C652 H652 120.0 . .
C651 C652 H652 120.0 . .
C654 C653 C652 120.0 . .
C654 C653 H653 120.0 . .
C652 C653 H653 120.0 . .
C653 C654 C655 120.0 . .
C653 C654 H654 120.0 . .
C655 C654 H654 120.0 . .
C656 C655 C654 120.0 . .
C656 C655 H655 120.0 . .
C654 C655 H655 120.0 . .
C655 C656 C651 120.0 . .
C655 C656 H656 120.0 . .
C651 C656 H656 120.0 . .
C651 C657 H65C 109.5 . .
C651 C657 H65D 109.5 . .
H65C C657 H65D 109.5 . .
C651 C657 H65E 109.5 . .
H65C C657 H65E 109.5 . .
H65D C657 H65E 109.5 . .
C562 C561 C566 120.0 . .
C562 C561 C567 119.0(5) . .
C566 C561 C567 120.7(5) . .
C561 C562 C563 120.0 . .
C561 C562 H562 120.0 . .
C563 C562 H562 120.0 . .
C564 C563 C562 120.0 . .
C564 C563 H563 120.0 . .
C562 C563 H563 120.0 . .
C565 C564 C563 120.0 . .
C565 C564 H564 120.0 . .
C563 C564 H564 120.0 . .
C566 C565 C564 120.0 . .
C566 C565 H565 120.0 . .
C564 C565 H565 120.0 . .
C565 C566 C561 120.0 . .
C565 C566 H566 120.0 . .
C561 C566 H566 120.0 . .
C561 C567 H56A 109.5 . .
C561 C567 H56B 109.5 . .
H56A C567 H56B 109.5 . .
C561 C567 H56C 109.5 . .
H56A C567 H56C 109.5 . .
H56B C567 H56C 109.5 . .
C662 C661 C666 120.0 . .
C662 C661 C667 119.8(6) . .
C666 C661 C667 120.0(6) . .
C661 C662 C663 120.0 . .
C661 C662 H662 120.0 . .
C663 C662 H662 120.0 . .
C664 C663 C662 120.0 . .
C664 C663 H663 120.0 . .
C662 C663 H663 120.0 . .
C665 C664 C663 120.0 . .
C665 C664 H664 120.0 . .
C663 C664 H664 120.0 . .
C664 C665 C666 120.0 . .
C664 C665 H665 120.0 . .
C666 C665 H665 120.0 . .
C665 C666 C661 120.0 . .
C665 C666 H666 120.0 . .
C661 C666 H666 120.0 . .
C661 C667 H66C 109.5 . .
C661 C667 H66D 109.5 . .
H66C C667 H66D 109.5 . .
C661 C667 H66E 109.5 . .
H66C C667 H66E 109.5 . .
H66D C667 H66E 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 P1 2.2492(8) .
Rh1 Rh3 2.7253(3) 2_556
Rh1 Rh1 2.7260(5) 2_556
Rh1 Rh2 2.7295(3) .
Rh1 Rh3 2.7524(3) .
Rh1 H802 1.74(4) .
Rh1 H803 1.78(4) .
Rh1 H804 1.68(4) .
Rh1 H805 1.78(4) .
Rh2 P2 2.2525(8) .
Rh2 Rh2 2.7070(5) 2_556
Rh2 Rh3 2.7438(3) .
Rh2 Rh3 2.7534(3) 2_556
Rh2 H801 1.69(3) .
Rh2 H803 1.79(4) .
Rh2 H806 1.73(3) .
Rh2 H807 1.75(4) .
Rh3 P3 2.2596(9) .
Rh3 Rh1 2.7253(3) 2_556
Rh3 Rh2 2.7534(3) 2_556
Rh3 H802 1.87(4) .
Rh3 H806 1.74(3) .
Rh4 P4 2.2512(8) .
Rh4 Rh6 2.7199(3) 2
Rh4 Rh5 2.7339(3) .
Rh4 Rh6 2.7390(3) .
Rh4 Rh5 2.7472(3) 2
Rh4 H903 1.80(4) .
Rh4 H904 1.71(3) .
Rh4 H905 1.86(3) .
Rh4 H906 1.78(3) .
Rh5 P5 2.2491(8) .
Rh5 Rh5 2.7243(5) 2
Rh5 Rh6 2.7356(3) .
Rh5 Rh4 2.7472(3) 2
Rh5 H901 1.78(3) .
Rh5 H905 1.76(3) .
Rh5 H907 1.79(3) .
Rh6 P6 2.2527(8) .
Rh6 Rh4 2.7199(3) 2
Rh6 Rh6 2.7503(5) 2
Rh6 H901 1.81(3) .
Rh6 H902 1.75(3) .
Rh6 H903 1.76(4) .
P1 C13 1.851(3) .
P1 C1 1.864(3) .
P1 C7 1.871(3) .
P2 C31 1.860(3) .
P2 C19 1.864(3) .
P2 C25 1.867(3) .
P3 C49 1.863(3) .
P3 C37 1.867(3) .
P3 C43 1.870(3) .
P4 C61 1.860(3) .
P4 C67 1.861(3) .
P4 C73 1.869(3) .
P5 C79 1.860(3) .
P5 C85 1.862(3) .
P5 C91 1.865(3) .
P6 C109 1.858(3) .
P6 C103 1.867(3) .
P6 C97 1.868(3) .
C1 C6 1.540(4) .
C1 C2 1.541(4) .
C1 H1 1.0000 .
C2 C3 1.541(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.525(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.517(5) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.524(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C12 1.530(4) .
C7 C8 1.538(4) .
C7 H7 1.0000 .
C8 C9 1.524(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.519(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.525(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.527(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C18 1.534(4) .
C13 C14 1.535(4) .
C13 H13 1.0000 .
C14 C15 1.536(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.525(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.520(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.532(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.531(4) .
C19 C24 1.540(4) .
C19 H19 1.0000 .
C20 C21 1.522(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.522(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.526(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.530(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C30 1.540(4) .
C25 C26 1.542(4) .
C25 H25 1.0000 .
C26 C27 1.532(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.527(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.524(5) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.527(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.529(4) .
C31 C36 1.538(4) .
C31 H31 1.0000 .
C32 C33 1.529(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.536(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.524(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.532(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.533(4) .
C37 C42 1.541(4) .
C37 H37 1.0000 .
C38 C39 1.536(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.520(5) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.518(5) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.532(4) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.531(4) .
C43 C48 1.546(4) .
C43 H43 1.0000 .
C44 C45 1.529(4) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.526(5) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.523(5) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.538(5) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.532(4) .
C49 C54 1.541(4) .
C49 H49 1.0000 .
C50 C51 1.531(4) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.529(5) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.516(5) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.526(4) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C61 C66 1.531(4) .
C61 C62 1.534(4) .
C61 H61 1.0000 .
C62 C63 1.539(4) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.518(5) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.526(5) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.531(4) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C72 1.529(4) .
C67 C68 1.537(4) .
C67 H67 1.0000 .
C68 C69 1.531(5) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 C70 1.514(5) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.524(5) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.538(4) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C78 1.524(4) .
C73 C74 1.543(4) .
C73 H73 1.0000 .
C74 C75 1.535(4) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.519(5) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 C77 1.523(5) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C78 1.538(4) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 C84 1.530(4) .
C79 C80 1.539(4) .
C79 H79 1.0000 .
C80 C81 1.530(4) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 C82 1.520(5) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 C83 1.523(5) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.535(4) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 C90 1.529(4) .
C85 C86 1.530(4) .
C85 H85 1.0000 .
C86 C87 1.533(5) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 C88 1.519(5) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 C89 1.525(5) .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
C89 C90 1.532(4) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C91 C96 1.527(4) .
C91 C92 1.531(4) .
C91 H91 1.0000 .
C92 C93 1.527(5) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 C94 1.525(5) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C95 1.525(5) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 C96 1.535(5) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 C102 1.534(4) .
C97 C98 1.545(4) .
C97 H97 1.0000 .
C98 C99 1.529(5) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 C100 1.518(5) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 C101 1.522(5) .
C100 H10C 0.9900 .
C100 H10D 0.9900 .
C101 C102 1.534(4) .
C101 H10E 0.9900 .
C101 H10F 0.9900 .
C102 H10G 0.9900 .
C102 H10H 0.9900 .
C103 C108 1.537(4) .
C103 C104 1.542(4) .
C103 H103 1.0000 .
C104 C105 1.539(5) .
C104 H10I 0.9900 .
C104 H10J 0.9900 .
C105 C106 1.513(5) .
C105 H10K 0.9900 .
C105 H10L 0.9900 .
C106 C107 1.521(5) .
C106 H10M 0.9900 .
C106 H10N 0.9900 .
C107 C108 1.529(4) .
C107 H10O 0.9900 .
C107 H10P 0.9900 .
C108 H10Q 0.9900 .
C108 H10R 0.9900 .
C109 C110 1.529(4) .
C109 C114 1.535(4) .
C109 H109 1.0000 .
C110 C111 1.530(4) .
C110 H11C 0.9900 .
C110 H11D 0.9900 .
C111 C112 1.524(5) .
C111 H11E 0.9900 .
C111 H11F 0.9900 .
C112 C113 1.533(5) .
C112 H11G 0.9900 .
C112 H11H 0.9900 .
C113 C114 1.535(4) .
C113 H11I 0.9900 .
C113 H11J 0.9900 .
C114 H11K 0.9900 .
C114 H11L 0.9900 .
C211 C212 1.396(4) .
C211 C216 1.403(5) .
C211 B1 1.639(5) .
C212 C213 1.391(5) .
C212 H212 0.9500 .
C213 C214 1.368(5) .
C213 C217 1.504(5) .
C214 C215 1.385(5) .
C214 H214 0.9500 .
C215 C216 1.379(5) .
C215 C218 1.527(6) .
C216 H216 0.9500 .
C217 F11 1.305(5) .
C217 F13 1.312(5) .
C217 F12 1.318(5) .
C218 F14 1.312(5) .
C218 F15 1.333(6) .
C218 F16 1.334(6) .
C221 C226 1.398(5) .
C221 C222 1.412(5) .
C221 B1 1.647(5) .
C222 C223 1.389(6) .
C222 H222 0.9500 .
C223 C224 1.363(6) .
C223 C227 1.497(7) .
C224 C225 1.365(5) .
C224 H224 0.9500 .
C225 C226 1.381(5) .
C225 C228 1.507(6) .
C226 H226 0.9500 .
C227 F21 1.281(11) .
C227 F23 1.300(11) .
C227 F22 1.421(14) .
C227 F23B 1.494(15) .
C228 F24B 1.241(16) .
C228 F24 1.257(12) .
C228 F25B 1.260(17) .
C228 F25 1.269(10) .
C228 F26 1.286(9) .
C228 F26B 1.288(13) .
C231 C232 1.400(5) .
C231 C236 1.402(5) .
C231 B1 1.650(5) .
C232 C233 1.388(5) .
C232 H232 0.9500 .
C233 C234 1.375(5) .
C233 C237 1.504(6) .
C234 C235 1.397(5) .
C234 H234 0.9500 .
C235 C236 1.383(5) .
C235 C238 1.492(6) .
C236 H236 0.9500 .
C237 F33A 1.263(11) .
C237 F32B 1.269(15) .
C237 F31 1.295(6) .
C237 F32A 1.349(12) .
C237 F33B 1.399(16) .
C238 F35B 1.203(13) .
C238 F34 1.224(10) .
C238 F34B 1.244(12) .
C238 F35 1.257(12) .
C238 F36 1.527(9) .
C238 F36B 1.559(10) .
C241 C242 1.395(5) .
C241 C246 1.404(5) .
C241 B1 1.650(5) .
C242 C243 1.388(5) .
C242 H242 0.9500 .
C243 C244 1.382(5) .
C243 C247 1.488(5) .
C244 C245 1.376(5) .
C244 H244 0.9500 .
C245 C246 1.396(5) .
C245 C248 1.502(6) .
C246 H246 0.9500 .
C247 F42 1.319(5) .
C247 F41 1.329(5) .
C247 F43 1.340(4) .
C248 F45 1.304(5) .
C248 F46 1.308(5) .
C248 F44 1.333(5) .
C511 C512 1.3900 .
C511 C516 1.3900 .
C511 C517 1.51(3) .
C512 C513 1.3900 .
C512 H512 0.9500 .
C513 C514 1.3900 .
C513 H513 0.9500 .
C514 C515 1.3900 .
C514 H514 0.9500 .
C515 C516 1.3900 .
C515 H515 0.9500 .
C516 H516 0.9500 .
C517 H51C 0.9800 .
C517 H51D 0.9800 .
C517 H51E 0.9800 .
C611 C612 1.3900 .
C611 C616 1.3900 .
C611 C617 1.451(7) .
C612 C613 1.3900 .
C612 H612 0.9500 .
C613 C614 1.3900 .
C613 H613 0.9500 .
C614 C615 1.3900 .
C614 H614 0.9500 .
C615 C616 1.3900 .
C615 H615 0.9500 .
C616 H616 0.9500 .
C617 H61A 0.9800 .
C617 H61B 0.9800 .
C617 H61C 0.9800 .
C521 C522 1.382(5) 2_656
C521 C522 1.382(5) .
C521 C527 1.409(7) .
C522 C523 1.365(7) .
C522 H522 0.9500 .
C523 C524 1.382(6) .
C523 H523 0.9500 .
C524 C528 1.355(8) .
C524 C523 1.382(6) 2_656
C527 H52C 0.9800 .
C527 H52D 0.9800 .
C527 H52E 0.9800 .
C528 H52F 0.9800 .
C528 H52G 0.9800 .
C528 H52H 0.9800 .
C531 C532 1.3900 .
C531 C536 1.3900 .
C531 C537 1.415(6) .
C532 C533 1.3900 .
C532 H532 0.9500 .
C533 C534 1.3900 .
C533 H533 0.9500 .
C534 C535 1.3900 .
C534 H534 0.9500 .
C535 C536 1.3900 .
C535 H535 0.9500 .
C536 H536 0.9500 .
C537 H53A 0.9800 .
C537 H53B 0.9800 .
C537 H53C 0.9800 .
C541 C542 1.3900 .
C541 C546 1.3900 .
C541 C547 1.492(18) .
C542 C543 1.3900 .
C542 H542 0.9500 .
C543 C544 1.3900 .
C543 H543 0.9500 .
C544 C545 1.3900 .
C544 H544 0.9500 .
C545 C546 1.3900 .
C545 H545 0.9500 .
C546 H546 0.9500 .
C547 H54C 0.9800 .
C547 H54D 0.9800 .
C547 H54E 0.9800 .
C645 C644 1.3900 .
C645 C646 1.3900 .
C645 H645 0.9500 .
C644 C643 1.3900 .
C644 H644 0.9500 .
C643 C642 1.3900 .
C643 H643 0.9500 .
C642 C641 1.3900 .
C642 H642 0.9500 .
C641 C646 1.3900 .
C641 C647 1.447(6) .
C646 H646 0.9500 .
C647 H64C 0.9800 .
C647 H64D 0.9800 .
C647 H64E 0.9800 .
C551 C552 1.3900 .
C551 C556 1.3900 .
C551 C557 1.437(6) .
C552 C553 1.3900 .
C552 H552 0.9500 .
C553 C554 1.3900 .
C553 H553 0.9500 .
C554 C555 1.3900 .
C554 H554 0.9500 .
C555 C556 1.3900 .
C555 H555 0.9500 .
C556 H556 0.9500 .
C557 H55A 0.9800 .
C557 H55B 0.9800 .
C557 H55C 0.9800 .
C651 C652 1.3900 .
C651 C656 1.3900 .
C651 C657 1.452(7) .
C652 C653 1.3900 .
C652 H652 0.9500 .
C653 C654 1.3900 .
C653 H653 0.9500 .
C654 C655 1.3900 .
C654 H654 0.9500 .
C655 C656 1.3900 .
C655 H655 0.9500 .
C656 H656 0.9500 .
C657 H65C 0.9800 .
C657 H65D 0.9800 .
C657 H65E 0.9800 .
C561 C562 1.3900 .
C561 C566 1.3900 .
C561 C567 1.447(6) .
C562 C563 1.3900 .
C562 H562 0.9500 .
C563 C564 1.3900 .
C563 H563 0.9500 .
C564 C565 1.3900 .
C564 H564 0.9500 .
C565 C566 1.3900 .
C565 H565 0.9500 .
C566 H566 0.9500 .
C567 H56A 0.9800 .
C567 H56B 0.9800 .
C567 H56C 0.9800 .
C661 C662 1.3900 .
C661 C666 1.3900 .
C661 C667 1.444(6) .
C662 C663 1.3900 .
C662 H662 0.9500 .
C663 C664 1.3900 .
C663 H663 0.9500 .
C664 C665 1.3900 .
C664 H664 0.9500 .
C665 C666 1.3900 .
C665 H665 0.9500 .
C666 H666 0.9500 .
C667 H66C 0.9800 .
C667 H66D 0.9800 .
C667 H66E 0.9800 .
