#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/41/7104126.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_7104126
loop_
_publ_author_name
'Chaplin, Adrian B'
'Poblador-Bahamonde, Amalia I'
'Sparkes, Hazel A'
'Howard, Judith A K'
'Macgregor, Stuart A'
'Weller, Andrew S'
_publ_section_title
;
 Alkyl dehydrogenation in a Rh(I) complex via an isolated agostic
 intermediate.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              244
_journal_page_last               246
_journal_paper_doi               10.1039/b816739g
_journal_volume                  34
_journal_year                    2008
_chemical_formula_moiety         'C27 H62.60 P3 Rh, C32 H12 B F24'
_chemical_formula_sum            'C59 H74.6 B F24 P3 Rh'
_chemical_formula_weight         1446.42
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.228(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1039(6)
_cell_length_b                   28.6518(12)
_cell_length_c                   17.9634(8)
_cell_measurement_reflns_used    7553
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.275
_cell_measurement_theta_min      2.255
_cell_volume                     6475.6(5)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1K CCD Detector'
_diffrn_measurement_method       ω
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63360
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G. Sheldrick, 1998)'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2958
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         13255
_refine_ls_number_restraints     500
_refine_ls_restrained_S_all      2.210
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+9.8656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                11115
_reflns_number_total             13255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816739g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C59 H74.60 B F24 P3 Rh'
_cod_database_code               7104126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.70622(4) 0.533616(16) 0.25718(3) 0.02242(14) Uani 1 1 d D . .
P1 P 0.73954(13) 0.59799(6) 0.19627(9) 0.0268(3) Uani 1 1 d D F .
P2 P 0.59161(12) 0.49044(5) 0.31499(9) 0.0240(3) Uani 1 1 d . F .
P3 P 0.83698(13) 0.48320(6) 0.25089(9) 0.0243(3) Uani 1 1 d . F .
F1 F 0.7321(3) 0.59953(15) 0.6079(3) 0.0493(11) Uani 1 1 d . . .
F2 F 0.8420(3) 0.59418(14) 0.5401(3) 0.0483(11) Uani 1 1 d . . .
F3 F 0.8874(4) 0.63007(15) 0.6484(3) 0.0598(14) Uani 1 1 d . . .
F4A F 0.8205(16) 0.7946(5) 0.3881(8) 0.040(3) Uani 0.32 1 d PDU A 1
F4B F 0.873(3) 0.8068(5) 0.463(2) 0.046(4) Uani 0.15 1 d PDU A 2
F4C F 0.8150(11) 0.7841(4) 0.3748(5) 0.038(2) Uani 0.44 1 d PDU A 3
F4D F 0.865(5) 0.7390(15) 0.376(2) 0.043(4) Uani 0.09 1 d PDU A 4
F5A F 0.9189(14) 0.7354(5) 0.4026(10) 0.041(3) Uani 0.32 1 d PDU A 1
F5B F 0.824(2) 0.7635(13) 0.3635(4) 0.044(4) Uani 0.15 1 d PDU A 2
F5C F 0.9508(7) 0.7399(4) 0.4300(8) 0.046(3) Uani 0.44 1 d PDU A 3
F5D F 0.9692(12) 0.764(2) 0.479(3) 0.044(4) Uani 0.09 1 d PDU A 4
F6A F 0.9418(12) 0.7845(6) 0.4939(7) 0.048(3) Uani 0.32 1 d PDU A 1
F6B F 0.9677(10) 0.7490(12) 0.455(2) 0.044(4) Uani 0.15 1 d PDU A 2
F6C F 0.9094(10) 0.8015(4) 0.4868(7) 0.048(3) Uani 0.44 1 d PDU A 3
F6D F 0.841(4) 0.8059(8) 0.416(3) 0.044(4) Uani 0.09 1 d PDU A 4
F7A F 0.6454(10) 0.95592(17) 0.5649(8) 0.031(3) Uani 0.50 1 d PDU B 1
F7B F 0.6685(11) 0.9545(2) 0.5523(8) 0.035(3) Uani 0.50 1 d PDU B 2
F8A F 0.7540(6) 0.9020(4) 0.5549(7) 0.040(3) Uani 0.50 1 d PDU B 1
F8B F 0.7604(6) 0.8926(4) 0.5777(7) 0.043(3) Uani 0.50 1 d PDU B 2
F9A F 0.6900(10) 0.9032(5) 0.6517(3) 0.035(3) Uani 0.50 1 d PDU B 1
F9B F 0.6624(11) 0.9118(5) 0.6490(3) 0.038(3) Uani 0.50 1 d PDU B 2
F10 F 0.3025(3) 0.94363(14) 0.3956(3) 0.0509(12) Uani 1 1 d . . .
F11 F 0.2156(3) 0.88012(15) 0.3948(3) 0.0461(11) Uani 1 1 d . . .
F12 F 0.3013(4) 0.89116(17) 0.3110(2) 0.0510(12) Uani 1 1 d . . .
F13 F 0.6898(3) 0.71418(18) 0.7943(2) 0.0484(12) Uani 1 1 d . . .
F14 F 0.5669(3) 0.70189(14) 0.8497(2) 0.0377(9) Uani 1 1 d . . .
F15 F 0.6112(4) 0.77181(15) 0.8307(2) 0.0464(11) Uani 1 1 d . . .
F16A F 0.1916(13) 0.7477(7) 0.6924(7) 0.048(3) Uani 0.64 1 d PDU C 1
F16B F 0.169(3) 0.7516(13) 0.6719(17) 0.050(4) Uani 0.36 1 d PDU C 2
F17A F 0.1506(14) 0.7263(5) 0.5744(5) 0.052(3) Uani 0.64 1 d PDU C 1
F17B F 0.158(3) 0.7102(11) 0.5720(10) 0.054(4) Uani 0.36 1 d PDU C 2
F18A F 0.201(3) 0.6761(5) 0.6667(11) 0.062(4) Uani 0.64 1 d PDU C 1
F18B F 0.211(5) 0.6802(9) 0.683(2) 0.061(4) Uani 0.36 1 d PDU C 2
F19A F 0.1801(12) 0.6010(5) 0.3051(8) 0.062(3) Uani 0.66 1 d PDU D 1
F19B F 0.167(2) 0.6151(11) 0.3089(17) 0.062(4) Uani 0.34 1 d PDU D 2
F20A F 0.2026(17) 0.6215(7) 0.4224(9) 0.049(3) Uani 0.66 1 d PDU D 1
F20B F 0.218(4) 0.6117(15) 0.4313(17) 0.050(4) Uani 0.34 1 d PDU D 2
F21A F 0.3167(9) 0.5784(3) 0.3961(5) 0.058(3) Uani 0.66 1 d PDU D 1
F21B F 0.300(2) 0.5741(6) 0.3627(13) 0.060(4) Uani 0.34 1 d PDU D 2
F22A F 0.4755(3) 0.73977(19) 0.2010(2) 0.0374(11) Uani 0.85 1 d PDU E 1
F22B F 0.4482(17) 0.7050(9) 0.1883(15) 0.066(5) Uani 0.15 1 d PDU E 2
F23A F 0.3307(4) 0.77454(16) 0.1952(3) 0.0464(12) Uani 0.85 1 d PDU E 1
F23B F 0.419(2) 0.7748(5) 0.2019(16) 0.061(5) Uani 0.15 1 d PDU E 2
F24A F 0.3264(4) 0.70627(19) 0.1473(2) 0.0450(13) Uani 0.85 1 d PDU E 1
F24B F 0.2938(15) 0.7294(10) 0.1449(11) 0.054(5) Uani 0.15 1 d PDU E 2
C1A C 0.6275(7) 0.6135(4) 0.2378(7) 0.0291(19) Uani 0.80 1 d PU F 1
H1A H 0.622(7) 0.585(3) 0.271(5) 0.035 Uiso 0.80 1 d P G 1
C1B C 0.654(3) 0.6196(18) 0.249(3) 0.031(3) Uani 0.20 1 d PDU F 2
C2A C 0.5162(7) 0.6207(3) 0.1815(5) 0.0366(18) Uani 0.80 1 d PU F 1
H2A H 0.4633 0.6215 0.2107 0.055 Uiso 0.80 1 calc PR F 1
H2B H 0.4999 0.5948 0.1443 0.055 Uiso 0.80 1 calc PR F 1
H2C H 0.5144 0.6502 0.1536 0.055 Uiso 0.80 1 calc PR F 1
C2B C 0.562(3) 0.5930(11) 0.228(2) 0.030(3) Uani 0.20 1 d PDU F 2
H2D H 0.532(13) 0.585(6) 0.269(9) 0.036 Uiso 0.20 1 d PD H 2
H2E H 0.528(12) 0.583(6) 0.176(5) 0.036 Uiso 0.20 1 d PD I 2
C3A C 0.6506(8) 0.6538(4) 0.2969(6) 0.033(2) Uani 0.80 1 d PU F 1
H3A H 0.6585 0.6830 0.2705 0.050 Uiso 0.80 1 calc PR F 1
H3B H 0.7163 0.6473 0.3376 0.050 Uiso 0.80 1 calc PR F 1
H3C H 0.5915 0.6568 0.3201 0.050 Uiso 0.80 1 calc PR F 1
C3B C 0.685(4) 0.6523(16) 0.320(2) 0.032(5) Uani 0.20 1 d PDU F 2
H3D H 0.6242 0.6569 0.3405 0.049 Uiso 0.20 1 calc PR F 2
H3E H 0.7073 0.6825 0.3038 0.049 Uiso 0.20 1 calc PR F 2
H3F H 0.7441 0.6385 0.3598 0.049 Uiso 0.20 1 calc PR F 2
C4 C 0.8500(6) 0.6407(2) 0.2299(4) 0.0357(15) Uani 1 1 d . . .
H4 H 0.8176 0.6724 0.2297 0.043 Uiso 1 1 calc R F .
C5 C 0.9254(6) 0.6430(2) 0.1782(5) 0.0433(18) Uani 1 1 d . F .
H5A H 0.9847 0.6640 0.2015 0.065 Uiso 1 1 calc R . .
H5B H 0.8867 0.6547 0.1268 0.065 Uiso 1 1 calc R . .
H5C H 0.9529 0.6117 0.1731 0.065 Uiso 1 1 calc R . .
C6 C 0.9150(6) 0.6300(3) 0.3139(4) 0.0461(19) Uani 1 1 d . F .
H6A H 0.9640 0.6042 0.3138 0.069 Uiso 1 1 calc R . .
H6B H 0.8667 0.6212 0.3445 0.069 Uiso 1 1 calc R . .
H6C H 0.9555 0.6577 0.3367 0.069 Uiso 1 1 calc R . .
C7 C 0.6979(6) 0.6060(2) 0.0894(4) 0.0361(15) Uani 1 1 d . . .
H7 H 0.7629 0.5994 0.0725 0.043 Uiso 1 1 calc R F .
C8 C 0.6148(7) 0.5703(3) 0.0459(4) 0.050(2) Uani 1 1 d . F .
H8A H 0.5438 0.5805 0.0469 0.074 Uiso 1 1 calc R . .
H8B H 0.6303 0.5398 0.0710 0.074 Uiso 1 1 calc R . .
H8C H 0.6173 0.5680 -0.0080 0.074 Uiso 1 1 calc R . .
C9 C 0.6666(7) 0.6562(3) 0.0634(5) 0.048(2) Uani 1 1 d . F .
H9A H 0.6599 0.6592 0.0079 0.073 Uiso 1 1 calc R . .
H9B H 0.7215 0.6777 0.0926 0.073 Uiso 1 1 calc R . .
H9C H 0.5985 0.6638 0.0731 0.073 Uiso 1 1 calc R . .
C10 C 0.5947(5) 0.5120(2) 0.4136(4) 0.0301(14) Uani 1 1 d . . .
H10 H 0.5362 0.4961 0.4295 0.036 Uiso 1 1 calc R F .
C11 C 0.5767(6) 0.5646(3) 0.4159(4) 0.0405(17) Uani 1 1 d . F .
H11A H 0.5727 0.5735 0.4677 0.061 Uiso 1 1 calc R . .
H11B H 0.5100 0.5729 0.3775 0.061 Uiso 1 1 calc R . .
H11C H 0.6358 0.5812 0.4042 0.061 Uiso 1 1 calc R . .
C12 C 0.6997(6) 0.4995(3) 0.4731(4) 0.0373(16) Uani 1 1 d . F .
H12A H 0.7586 0.5144 0.4585 0.056 Uiso 1 1 calc R . .
H12B H 0.7093 0.4656 0.4743 0.056 Uiso 1 1 calc R . .
H12C H 0.6983 0.5105 0.5245 0.056 Uiso 1 1 calc R . .
C13 C 0.5934(5) 0.4256(2) 0.3262(4) 0.0292(14) Uani 1 1 d . . .
H13 H 0.6701 0.4166 0.3433 0.035 Uiso 1 1 calc R F .
C14 C 0.5434(6) 0.4049(3) 0.3871(4) 0.0408(17) Uani 1 1 d . F .
H14A H 0.4676 0.4126 0.3731 0.061 Uiso 1 1 calc R . .
H14B H 0.5788 0.4181 0.4382 0.061 Uiso 1 1 calc R . .
H14C H 0.5522 0.3710 0.3887 0.061 Uiso 1 1 calc R . .
C15 C 0.5464(5) 0.4009(2) 0.2487(4) 0.0345(15) Uani 1 1 d . F .
H15A H 0.5720 0.3686 0.2524 0.052 Uiso 1 1 calc R . .
H15B H 0.5686 0.4172 0.2078 0.052 Uiso 1 1 calc R . .
H15C H 0.4687 0.4011 0.2363 0.052 Uiso 1 1 calc R . .
C16 C 0.4544(5) 0.5066(2) 0.2570(4) 0.0307(14) Uani 1 1 d . . .
H16 H 0.4500 0.5411 0.2634 0.037 Uiso 1 1 calc R F .
C17 C 0.4360(6) 0.4991(3) 0.1697(4) 0.0392(16) Uani 1 1 d . F .
H17A H 0.4232 0.4659 0.1574 0.059 Uiso 1 1 calc R . .
H17B H 0.4989 0.5093 0.1548 0.059 Uiso 1 1 calc R . .
H17C H 0.3741 0.5173 0.1410 0.059 Uiso 1 1 calc R . .
C18 C 0.3627(5) 0.4866(3) 0.2841(5) 0.0438(18) Uani 1 1 d . F .
H18A H 0.2965 0.5024 0.2568 0.066 Uiso 1 1 calc R . .
H18B H 0.3769 0.4915 0.3400 0.066 Uiso 1 1 calc R . .
H18C H 0.3560 0.4531 0.2727 0.066 Uiso 1 1 calc R . .
C19 C 0.7901(5) 0.4264(2) 0.2036(4) 0.0315(14) Uani 1 1 d . . .
H19 H 0.7530 0.4107 0.2385 0.038 Uiso 1 1 calc R F .
C20 C 0.7049(6) 0.4320(3) 0.1255(4) 0.0386(16) Uani 1 1 d . F .
H20A H 0.7387 0.4421 0.0859 0.058 Uiso 1 1 calc R . .
H20B H 0.6529 0.4555 0.1306 0.058 Uiso 1 1 calc R . .
H20C H 0.6689 0.4021 0.1102 0.058 Uiso 1 1 calc R . .
C21 C 0.8757(6) 0.3919(2) 0.1959(5) 0.0412(17) Uani 1 1 d . F .
H21A H 0.8429 0.3616 0.1785 0.062 Uiso 1 1 calc R . .
H21B H 0.9287 0.3882 0.2462 0.062 Uiso 1 1 calc R . .
H21C H 0.9104 0.4038 0.1579 0.062 Uiso 1 1 calc R . .
C22 C 0.9321(5) 0.4656(2) 0.3447(4) 0.0302(14) Uani 1 1 d . . .
H22 H 0.9921 0.4490 0.3319 0.036 Uiso 1 1 calc R F .
C23 C 0.8877(5) 0.4325(2) 0.3939(4) 0.0339(15) Uani 1 1 d . F .
H23A H 0.9431 0.4251 0.4416 0.051 Uiso 1 1 calc R . .
H23B H 0.8636 0.4037 0.3648 0.051 Uiso 1 1 calc R . .
H23C H 0.8275 0.4473 0.4070 0.051 Uiso 1 1 calc R . .
C24 C 0.9792(5) 0.5092(2) 0.3914(4) 0.0359(15) Uani 1 1 d . F .
H24A H 0.9227 0.5265 0.4053 0.054 Uiso 1 1 calc R . .
H24B H 1.0119 0.5291 0.3601 0.054 Uiso 1 1 calc R . .
H24C H 1.0333 0.4998 0.4388 0.054 Uiso 1 1 calc R . .
C25 C 0.9327(5) 0.5091(2) 0.2015(4) 0.0314(14) Uani 1 1 d . . .
H25 H 0.9420 0.5424 0.2188 0.038 Uiso 1 1 calc R F .
C26 C 1.0453(6) 0.4885(3) 0.2207(5) 0.0456(18) Uani 1 1 d . F .
H26A H 1.0411 0.4552 0.2078 0.068 Uiso 1 1 calc R . .
H26B H 1.0806 0.4926 0.2761 0.068 Uiso 1 1 calc R . .
H26C H 1.0861 0.5047 0.1903 0.068 Uiso 1 1 calc R . .
C27 C 0.8852(6) 0.5108(3) 0.1132(4) 0.0411(17) Uani 1 1 d . F .
H27A H 0.9249 0.5333 0.0910 0.062 Uiso 1 1 calc R . .
H27B H 0.8105 0.5203 0.1008 0.062 Uiso 1 1 calc R . .
H27C H 0.8900 0.4798 0.0913 0.062 Uiso 1 1 calc R . .
C28 C 0.6282(4) 0.7285(2) 0.5076(3) 0.0188(11) Uani 1 1 d . . .
C29 C 0.6653(4) 0.6853(2) 0.5423(3) 0.0206(11) Uani 1 1 d . . .
H29 H 0.6205 0.6673 0.5646 0.025 Uiso 1 1 calc R . .
C30 C 0.7658(4) 0.6684(2) 0.5449(3) 0.0229(12) Uani 1 1 d . . .
C31 C 0.8329(5) 0.6931(2) 0.5122(3) 0.0275(13) Uani 1 1 d . . .
H31 H 0.9017 0.6815 0.5147 0.033 Uiso 1 1 calc R . .
C32 C 0.7976(5) 0.7350(2) 0.4758(3) 0.0262(13) Uani 1 1 d . . .
C33 C 0.6970(4) 0.7521(2) 0.4736(3) 0.0214(12) Uani 1 1 d . . .
H33 H 0.6746 0.7810 0.4482 0.026 Uiso 1 1 calc R . .
C34 C 0.8055(5) 0.6235(2) 0.5853(4) 0.0329(15) Uani 1 1 d . . .
C35 C 0.8670(4) 0.7625(2) 0.4399(3) 0.0421(18) Uani 1 1 d D . .
C36 C 0.4994(4) 0.80426(19) 0.4910(3) 0.0185(11) Uani 1 1 d . . .
C37 C 0.5808(5) 0.8334(2) 0.5339(3) 0.0216(12) Uani 1 1 d . . .
H37 H 0.6423 0.8196 0.5678 0.026 Uiso 1 1 calc R . .
C38 C 0.5745(5) 0.8817(2) 0.5284(3) 0.0222(12) Uani 1 1 d . B .
C39 C 0.4856(5) 0.9037(2) 0.4806(3) 0.0230(12) Uani 1 1 d . . .
H39 H 0.4815 0.9367 0.4765 0.028 Uiso 1 1 calc R . .
C40 C 0.4030(5) 0.8755(2) 0.4391(3) 0.0232(12) Uani 1 1 d . . .
C41 C 0.4097(4) 0.8271(2) 0.4440(3) 0.0217(12) Uani 1 1 d . . .
H41 H 0.3517 0.8089 0.4146 0.026 Uiso 1 1 calc R . .
C42 C 0.6660(4) 0.91055(13) 0.5757(2) 0.0289(14) Uani 1 1 d D . .
C43 C 0.3060(5) 0.8976(2) 0.3856(4) 0.0301(14) Uani 1 1 d . . .
C44 C 0.4714(4) 0.73692(18) 0.5797(3) 0.0182(11) Uani 1 1 d . . .
C45 C 0.5452(4) 0.73539(19) 0.6533(3) 0.0187(11) Uani 1 1 d . . .
H45 H 0.6187 0.7384 0.6573 0.022 Uiso 1 1 calc R . .
C46 C 0.5137(5) 0.7297(2) 0.7209(3) 0.0215(12) Uani 1 1 d . . .
C47 C 0.4075(5) 0.7252(2) 0.7177(3) 0.0238(12) Uani 1 1 d . . .
H47 H 0.3862 0.7212 0.7637 0.029 Uiso 1 1 calc R . .
C48 C 0.3328(5) 0.7266(2) 0.6457(3) 0.0234(12) Uani 1 1 d . C .
C49 C 0.3640(4) 0.73289(19) 0.5784(3) 0.0211(12) Uani 1 1 d . . .
H49 H 0.3109 0.7345 0.5300 0.025 Uiso 1 1 calc R . .
C50 C 0.5952(5) 0.7294(2) 0.7985(3) 0.0285(13) Uani 1 1 d . . .
C51 C 0.2189(4) 0.71865(14) 0.6435(2) 0.0329(15) Uani 1 1 d D . .
C52 C 0.4339(4) 0.72022(19) 0.4243(3) 0.0191(11) Uani 1 1 d . . .
C53 C 0.3749(4) 0.6801(2) 0.4272(3) 0.0208(11) Uani 1 1 d . . .
H53 H 0.3743 0.6680 0.4763 0.025 Uiso 1 1 calc R . .
C54 C 0.3167(4) 0.6569(2) 0.3603(3) 0.0225(12) Uani 1 1 d . D .
C55 C 0.3176(5) 0.6728(2) 0.2873(3) 0.0261(13) Uani 1 1 d . . .
H55 H 0.2783 0.6573 0.2416 0.031 Uiso 1 1 calc R . .
C56 C 0.3774(5) 0.7119(2) 0.2834(3) 0.0254(13) Uani 1 1 d . E .
C57 C 0.4345(5) 0.7352(2) 0.3502(3) 0.0225(12) Uani 1 1 d . . .
H57 H 0.4750 0.7620 0.3453 0.027 Uiso 1 1 calc R . .
C58 C 0.2535(3) 0.61458(16) 0.3688(2) 0.0311(14) Uani 1 1 d D . .
C59 C 0.3777(3) 0.73287(15) 0.2067(3) 0.0367(16) Uani 1 1 d D . .
B1 B 0.5076(5) 0.7473(2) 0.5010(4) 0.0188(12) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
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'
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
P1 Rh1 P3 104.24(6) . . ?
P1 Rh1 P2 149.91(6) . . ?
P3 Rh1 P2 105.47(6) . . ?
P1 Rh1 C2B 65.0(8) . . ?
P3 Rh1 C2B 164.9(8) . . ?
P2 Rh1 C2B 85.0(8) . . ?
P1 Rh1 C1A 46.3(2) . . ?
P3 Rh1 C1A 150.0(2) . . ?
P2 Rh1 C1A 104.4(2) . . ?
P1 Rh1 C1B 43.0(8) . . ?
P3 Rh1 C1B 144.0(6) . . ?
P2 Rh1 C1B 109.2(7) . . ?
C2B Rh1 C1B 31.9(6) . . ?
P1 Rh1 H1A 68(3) . . ?
P3 Rh1 H1A 167(3) . . ?
P2 Rh1 H1A 84(3) . . ?
C1A Rh1 H1A 22(3) . . ?
C1B P1 C7 117.7(19) . . ?
C1B P1 C4 98.5(11) . . ?
C7 P1 C4 103.4(3) . . ?
C7 P1 C1A 110.2(4) . . ?
C4 P1 C1A 109.8(4) . . ?
C1B P1 Rh1 77.6(19) . . ?
C7 P1 Rh1 124.3(2) . . ?
C4 P1 Rh1 128.3(2) . . ?
C1A P1 Rh1 73.8(4) . . ?
C10 P2 C16 102.1(3) . . ?
C10 P2 C13 103.4(3) . . ?
C16 P2 C13 106.7(3) . . ?
C10 P2 Rh1 113.0(2) . . ?
C16 P2 Rh1 104.7(2) . . ?
C13 P2 Rh1 124.8(2) . . ?
C19 P3 C22 103.2(3) . . ?
C19 P3 C25 108.0(3) . . ?
C22 P3 C25 99.7(3) . . ?
C19 P3 Rh1 115.0(2) . . ?
C22 P3 Rh1 116.8(2) . . ?
C25 P3 Rh1 112.7(2) . . ?
C2A C1A C3A 108.7(8) . . ?
C2A C1A P1 118.2(7) . . ?
C3A C1A P1 115.3(6) . . ?
C2A C1A Rh1 119.5(6) . . ?
C3A C1A Rh1 126.8(8) . . ?
P1 C1A Rh1 60.0(3) . . ?
C2A C1A H1A 106(5) . . ?
C3A C1A H1A 103(5) . . ?
P1 C1A H1A 104(5) . . ?
Rh1 C1A H1A 45(5) . . ?
C2B C1B C3B 125(3) . . ?
C2B C1B P1 107(2) . . ?
C3B C1B P1 126(3) . . ?
C2B C1B Rh1 72(3) . . ?
C3B C1B Rh1 123(4) . . ?
P1 C1B Rh1 59.4(13) . . ?
P1 C1B H1A 103(5) . . ?
Rh1 C1B H1A 45(5) . . ?
C1B C2B Rh1 77(3) . . ?
C1B C2B H2D 115(10) . . ?
Rh1 C2B H2D 97(5) . . ?
C1B C2B H2E 124(10) . . ?
Rh1 C2B H2E 97(5) . . ?
H2D C2B H2E 121(4) . . ?
C1B C3B H3D 109.5 . . ?
C1B C3B H3E 109.5 . . ?
H3D C3B H3E 109.5 . . ?
C1B C3B H3F 109.5 . . ?
H3D C3B H3F 109.5 . . ?
H3E C3B H3F 109.5 . . ?
C5 C4 C6 109.1(6) . . ?
C5 C4 P1 113.8(5) . . ?
C6 C4 P1 110.6(5) . . ?
C5 C4 H4 107.7 . . ?
C6 C4 H4 107.7 . . ?
P1 C4 H4 107.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C8 112.2(6) . . ?
C9 C7 P1 114.0(5) . . ?
C8 C7 P1 113.9(5) . . ?
C9 C7 H7 105.2 . . ?
C8 C7 H7 105.2 . . ?
P1 C7 H7 105.2 . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 109.1(6) . . ?
C11 C10 P2 113.0(5) . . ?
C12 C10 P2 111.2(5) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
P2 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 109.0(5) . . ?
C15 C13 P2 111.9(4) . . ?
C14 C13 P2 117.7(5) . . ?
C15 C13 H13 105.8 . . ?
C14 C13 H13 105.8 . . ?
P2 C13 H13 105.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 111.1(6) . . ?
C18 C16 P2 116.8(5) . . ?
C17 C16 P2 112.8(5) . . ?
C18 C16 H16 105.0 . . ?
C17 C16 H16 105.0 . . ?
P2 C16 H16 105.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C20 110.4(6) . . ?
C21 C19 P3 116.7(5) . . ?
C20 C19 P3 112.8(5) . . ?
C21 C19 H19 105.3 . . ?
C20 C19 H19 105.3 . . ?
P3 C19 H19 105.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 110.6(6) . . ?
C23 C22 P3 115.3(5) . . ?
C24 C22 P3 109.8(4) . . ?
C23 C22 H22 106.9 . . ?
C24 C22 H22 106.9 . . ?
P3 C22 H22 106.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 109.3(6) . . ?
C27 C25 P3 111.7(5) . . ?
C26 C25 P3 118.0(5) . . ?
C27 C25 H25 105.6 . . ?
C26 C25 H25 105.6 . . ?
P3 C25 H25 105.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 115.8(5) . . ?
C33 C28 B1 122.3(5) . . ?
C29 C28 B1 121.7(5) . . ?
C30 C29 C28 121.8(6) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C31 C30 C29 121.0(6) . . ?
C31 C30 C34 118.0(5) . . ?
C29 C30 C34 120.9(6) . . ?
C30 C31 C32 118.5(5) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C31 C32 C33 120.4(6) . . ?
C31 C32 C35 120.2(5) . . ?
C33 C32 C35 119.4(5) . . ?
C32 C33 C28 122.4(6) . . ?
C32 C33 H33 118.8 . . ?
C28 C33 H33 118.8 . . ?
F1 C34 F3 106.9(6) . . ?
F1 C34 F2 105.6(5) . . ?
F3 C34 F2 105.1(5) . . ?
F1 C34 C30 114.1(5) . . ?
F3 C34 C30 112.3(5) . . ?
F2 C34 C30 112.2(6) . . ?
F6B C35 F5B 108.7(13) . . ?
F6D C35 F5D 105.8(14) . . ?
F6B C35 F4B 104.1(13) . . ?
F5B C35 F4B 105.8(12) . . ?
F6A C35 F4A 106.4(10) . . ?
F6D C35 F4D 104.4(14) . . ?
F5D C35 F4D 104.5(14) . . ?
F5C C35 F4C 110.4(8) . . ?
F6A C35 F5A 105.5(9) . . ?
F4A C35 F5A 104.4(10) . . ?
F5C C35 F6C 105.2(8) . . ?
F4C C35 F6C 100.0(8) . . ?
C41 C36 C37 115.7(5) . . ?
C41 C36 B1 123.2(5) . . ?
C37 C36 B1 121.0(5) . . ?
C38 C37 C36 122.2(5) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C39 C38 C37 121.2(5) . . ?
C39 C38 C42 119.8(5) . . ?
C37 C38 C42 118.9(5) . . ?
C38 C39 C40 117.5(5) . . ?
C38 C39 H39 121.3 . . ?
C40 C39 H39 121.3 . . ?
C39 C40 C41 121.3(5) . . ?
C39 C40 C43 119.4(5) . . ?
C41 C40 C43 119.2(5) . . ?
C40 C41 C36 122.0(5) . . ?
C40 C41 H41 119.0 . . ?
C36 C41 H41 119.0 . . ?
F7B C42 F8B 105.7(8) . . ?
F9A C42 F8A 106.5(7) . . ?
F9A C42 F7A 106.6(8) . . ?
F8A C42 F7A 107.2(8) . . ?
F7B C42 F9B 107.3(8) . . ?
F8B C42 F9B 105.8(9) . . ?
F9A C42 C38 114.4(7) . . ?
F7B C42 C38 115.3(7) . . ?
F8B C42 C38 113.1(7) . . ?
F8A C42 C38 110.9(7) . . ?
F7A C42 C38 110.8(7) . . ?
F9B C42 C38 109.2(7) . . ?
F10 C43 F12 106.1(5) . . ?
F10 C43 F11 106.8(5) . . ?
F12 C43 F11 106.1(5) . . ?
F10 C43 C40 112.7(5) . . ?
F12 C43 C40 112.2(5) . . ?
F11 C43 C40 112.6(5) . . ?
C45 C44 C49 115.8(5) . . ?
C45 C44 B1 121.9(5) . . ?
C49 C44 B1 122.1(5) . . ?
C46 C45 C44 122.0(5) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C47 C46 C45 120.8(5) . . ?
C47 C46 C50 119.1(5) . . ?
C45 C46 C50 120.1(5) . . ?
C46 C47 C48 118.4(5) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 H47 120.8 . . ?
C47 C48 C49 120.8(5) . . ?
C47 C48 C51 117.3(5) . . ?
C49 C48 C51 121.9(5) . . ?
C48 C49 C44 122.1(5) . . ?
C48 C49 H49 119.0 . . ?
C44 C49 H49 119.0 . . ?
F13 C50 F15 106.5(6) . . ?
F13 C50 F14 106.6(5) . . ?
F15 C50 F14 106.1(5) . . ?
F13 C50 C46 112.4(5) . . ?
F15 C50 C46 112.4(5) . . ?
F14 C50 C46 112.3(5) . . ?
F17A C51 F18A 108.1(9) . . ?
F17B C51 F16B 105.9(12) . . ?
F17B C51 F18B 104.5(13) . . ?
F16B C51 F18B 105.3(14) . . ?
F17A C51 F16A 106.2(7) . . ?
F18A C51 F16A 105.1(9) . . ?
F17A C51 C48 113.9(11) . . ?
F17B C51 C48 112.0(19) . . ?
F18A C51 C48 113.2(16) . . ?
F16B C51 C48 118(2) . . ?
F18B C51 C48 110(3) . . ?
F16A C51 C48 109.7(10) . . ?
C53 C52 C57 116.0(5) . . ?
C53 C52 B1 124.2(5) . . ?
C57 C52 B1 119.6(5) . . ?
C52 C53 C54 122.4(5) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 H53 118.8 . . ?
C55 C54 C53 120.5(6) . . ?
C55 C54 C58 120.7(5) . . ?
C53 C54 C58 118.8(5) . . ?
C56 C55 C54 117.9(5) . . ?
C56 C55 H55 121.0 . . ?
C54 C55 H55 121.0 . . ?
C55 C56 C57 121.4(5) . . ?
C55 C56 C59 121.2(5) . . ?
C57 C56 C59 117.3(5) . . ?
C56 C57 C52 121.8(5) . . ?
C56 C57 H57 119.1 . . ?
C52 C57 H57 119.1 . . ?
F20B C58 F21B 106.8(13) . . ?
F20B C58 F19B 105.3(14) . . ?
F21B C58 F19B 104.7(12) . . ?
F19A C58 F20A 106.1(8) . . ?
F19A C58 F21A 108.4(7) . . ?
F20A C58 F21A 103.5(8) . . ?
F20B C58 C54 118(2) . . ?
F21B C58 C54 114.7(14) . . ?
F19B C58 C54 106.4(19) . . ?
F19A C58 C54 115.9(10) . . ?
F20A C58 C54 110.9(11) . . ?
F21A C58 C54 111.2(7) . . ?
F22A C59 F24A 107.8(4) . . ?
F24B C59 F23B 105.7(13) . . ?
F24B C59 F22B 102.5(12) . . ?
F23B C59 F22B 101.6(13) . . ?
F22A C59 F23A 105.6(4) . . ?
F24A C59 F23A 106.3(5) . . ?
F22A C59 C56 112.3(4) . . ?
F24B C59 C56 121.5(14) . . ?
F24A C59 C56 112.1(4) . . ?
F23B C59 C56 121.7(13) . . ?
F22B C59 C56 99.7(13) . . ?
F23A C59 C56 112.4(4) . . ?
C52 B1 C44 113.2(5) . . ?
C52 B1 C28 103.6(4) . . ?
C44 B1 C28 112.6(4) . . ?
C52 B1 C36 111.9(4) . . ?
C44 B1 C36 104.4(4) . . ?
C28 B1 C36 111.5(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P1 2.2487(17) . ?
Rh1 P3 2.2680(17) . ?
Rh1 P2 2.3951(16) . ?
Rh1 C2B 2.49(3) . ?
Rh1 C1A 2.494(12) . ?
Rh1 C1B 2.55(5) . ?
Rh1 H1A 1.91(9) . ?
P1 C1B 1.78(2) . ?
P1 C7 1.857(7) . ?
P1 C4 1.863(7) . ?
P1 C1A 1.876(9) . ?
P2 C10 1.866(6) . ?
P2 C16 1.867(6) . ?
P2 C13 1.867(6) . ?
P3 C19 1.860(7) . ?
P3 C22 1.865(6) . ?
P3 C25 1.879(7) . ?
F1 C34 1.334(8) . ?
F2 C34 1.346(8) . ?
F3 C34 1.339(8) . ?
F4A C35 1.330(2) . ?
F4B C35 1.330(2) . ?
F4C C35 1.331(2) . ?
F4D C35 1.330(2) . ?
F5A C35 1.332(2) . ?
F5B C35 1.330(2) . ?
F5C C35 1.329(2) . ?
F5D C35 1.330(2) . ?
F6A C35 1.330(2) . ?
F6B C35 1.329(2) . ?
F6C C35 1.416(13) . ?
F6D C35 1.330(2) . ?
F7A C42 1.331(2) . ?
F7B C42 1.330(2) . ?
F8A C42 1.331(2) . ?
F8B C42 1.331(2) . ?
F9A C42 1.330(2) . ?
F9B C42 1.331(2) . ?
F10 C43 1.334(7) . ?
F11 C43 1.338(8) . ?
F12 C43 1.336(8) . ?
F13 C50 1.335(7) . ?
F14 C50 1.340(7) . ?
F15 C50 1.338(8) . ?
F16A C51 1.331(2) . ?
F16B C51 1.330(2) . ?
F17A C51 1.330(2) . ?
F17B C51 1.330(2) . ?
F18A C51 1.330(2) . ?
F18B C51 1.330(2) . ?
F19A C58 1.330(2) . ?
F19B C58 1.330(2) . ?
F20A C58 1.331(2) . ?
F20B C58 1.330(2) . ?
F21A C58 1.331(2) . ?
F21B C58 1.330(2) . ?
F22A C59 1.329(2) . ?
F22B C59 1.331(2) . ?
F23A C59 1.332(2) . ?
F23B C59 1.330(2) . ?
F24A C59 1.330(2) . ?
F24B C59 1.329(2) . ?
C1A C2A 1.540(13) . ?
C1A C3A 1.540(13) . ?
C1A H1A 1.01(9) . ?
C1B C2B 1.38(2) . ?
C1B C3B 1.53(2) . ?
C1B H1A 1.17(11) . ?
C2A H2A 0.9800 . ?
C2A H2B 0.9800 . ?
C2A H2C 0.9800 . ?
C2A H2E 1.09(15) . ?
C2B H1A 0.96(9) . ?
C2B H2D 0.95(2) . ?
C2B H2E 0.95(2) . ?
C3A H3A 0.9800 . ?
C3A H3B 0.9800 . ?
C3A H3C 0.9800 . ?
C3B H3D 0.9800 . ?
C3B H3E 0.9800 . ?
C3B H3F 0.9800 . ?
C4 C5 1.536(10) . ?
C4 C6 1.542(10) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.532(10) . ?
C7 C8 1.538(10) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.527(10) . ?
C10 C12 1.530(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.530(9) . ?
C13 C14 1.541(9) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.527(10) . ?
C16 C17 1.534(9) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.531(10) . ?
C19 C20 1.538(9) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.518(9) . ?
C22 C24 1.534(9) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.535(10) . ?
C25 C26 1.536(10) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.397(8) . ?
C28 C29 1.408(8) . ?
C28 B1 1.642(8) . ?
C29 C30 1.393(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(9) . ?
C30 C34 1.495(9) . ?
C31 C32 1.385(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(8) . ?
C32 C35 1.479(8) . ?
C33 H33 0.9500 . ?
C36 C41 1.402(8) . ?
C36 C37 1.403(8) . ?
C36 B1 1.643(8) . ?
C37 C38 1.389(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(8) . ?
C38 C42 1.507(7) . ?
C39 C40 1.390(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(8) . ?
C40 C43 1.501(8) . ?
C41 H41 0.9500 . ?
C44 C45 1.405(8) . ?
C44 C49 1.406(8) . ?
C44 B1 1.639(8) . ?
C45 C46 1.397(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(8) . ?
C46 C50 1.500(8) . ?
C47 C48 1.387(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(8) . ?
C48 C51 1.500(8) . ?
C49 H49 0.9500 . ?
C52 C53 1.394(8) . ?
C52 C57 1.402(8) . ?
C52 B1 1.639(8) . ?
C53 C54 1.398(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(8) . ?
C54 C58 1.500(8) . ?
C55 C56 1.379(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.395(8) . ?
C56 C59 1.504(7) . ?
C57 H57 0.9500 . ?
