#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180144 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/41/7104128.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_7104128
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 H63 P3 Rh, C32 H12 B F24'
_chemical_formula_sum            'C59 H75 B F24 P3 Rh'
_chemical_formula_weight         1446.82
_chemical_melting_point          ?
_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                 105.5035(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.1792(2)
_cell_length_b                   27.4349(3)
_cell_length_c                   26.6460(3)
_cell_measurement_reflns_used    22293
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     13510.4(3)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            44330
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             5920
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.015
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1789
_refine_ls_number_reflns         26498
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)²+15.9237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                16988
_reflns_number_total             26498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816739g.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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      P2(1)/n
_cod_database_code               7104128
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 0.756973(17) 0.507788(14) 0.754618(13) 0.03741(11) Uani 1 1 d . . .
P1 P 0.85220(6) 0.53864(4) 0.82274(4) 0.0385(3) Uani 1 1 d . . .
P2 P 0.66032(6) 0.53295(4) 0.68450(4) 0.0400(3) Uani 1 1 d . . .
P3 P 0.76232(7) 0.41855(5) 0.75774(4) 0.0419(3) Uani 1 1 d . . .
C1 C 0.9017(2) 0.58497(17) 0.79431(18) 0.0467(12) Uani 1 1 d . . .
H1 H 0.8648 0.6102 0.7786 0.056 Uiso 1 1 calc R . .
C2 C 0.9616(3) 0.6126(2) 0.8337(2) 0.0601(14) Uani 1 1 d . . .
H2A H 1.0020 0.5904 0.8483 0.090 Uiso 1 1 calc R . .
H2B H 0.9426 0.6253 0.8617 0.090 Uiso 1 1 calc R . .
H2C H 0.9787 0.6397 0.8161 0.090 Uiso 1 1 calc R . .
C3 C 0.9284(3) 0.5650(2) 0.7486(2) 0.0666(16) Uani 1 1 d . . .
H3A H 0.9424 0.5923 0.7296 0.100 Uiso 1 1 calc R . .
H3B H 0.8896 0.5464 0.7251 0.100 Uiso 1 1 calc R . .
H3C H 0.9703 0.5438 0.7622 0.100 Uiso 1 1 calc R . .
C4 C 0.9216(2) 0.49874(17) 0.86756(18) 0.0444(11) Uani 1 1 d . . .
H4 H 0.8956 0.4683 0.8724 0.053 Uiso 1 1 calc R . .
C5 C 0.9811(3) 0.4829(2) 0.8431(2) 0.0629(15) Uani 1 1 d . . .
H5A H 1.0150 0.5099 0.8445 0.094 Uiso 1 1 calc R . .
H5B H 0.9597 0.4735 0.8068 0.094 Uiso 1 1 calc R . .
H5C H 1.0071 0.4550 0.8624 0.094 Uiso 1 1 calc R . .
C6 C 0.9548(3) 0.51874(19) 0.92194(19) 0.0533(13) Uani 1 1 d . . .
H6A H 0.9922 0.4963 0.9412 0.080 Uiso 1 1 calc R . .
H6B H 0.9171 0.5222 0.9403 0.080 Uiso 1 1 calc R . .
H6C H 0.9765 0.5507 0.9194 0.080 Uiso 1 1 calc R . .
C7 C 0.8159(3) 0.57574(19) 0.86875(18) 0.0512(13) Uani 1 1 d . . .
H7 H 0.8585 0.5869 0.8971 0.061 Uiso 1 1 calc R . .
C8 C 0.7695(3) 0.5432(2) 0.8946(2) 0.0663(16) Uani 1 1 d . . .
H8A H 0.7554 0.5619 0.9217 0.099 Uiso 1 1 calc R . .
H8B H 0.7977 0.5147 0.9103 0.099 Uiso 1 1 calc R . .
H8C H 0.7260 0.5326 0.8683 0.099 Uiso 1 1 calc R . .
C9 C 0.7747(3) 0.6211(2) 0.8454(2) 0.0657(16) Uani 1 1 d . . .
H9A H 0.7307 0.6116 0.8188 0.099 Uiso 1 1 calc R . .
H9B H 0.8052 0.6412 0.8295 0.099 Uiso 1 1 calc R . .
H9C H 0.7613 0.6397 0.8728 0.099 Uiso 1 1 calc R . .
C10 C 0.6917(3) 0.56904(19) 0.63559(18) 0.0514(12) Uani 1 1 d . . .
H10 H 0.6475 0.5790 0.6080 0.062 Uiso 1 1 calc R . .
C11 C 0.7323(3) 0.6155(2) 0.6565(2) 0.0675(16) Uani 1 1 d . . .
H11A H 0.7771 0.6072 0.6828 0.101 Uiso 1 1 calc R . .
H11B H 0.7020 0.6360 0.6722 0.101 Uiso 1 1 calc R . .
H11C H 0.7440 0.6332 0.6278 0.101 Uiso 1 1 calc R . .
C12 C 0.7367(3) 0.5371(2) 0.6091(2) 0.0691(16) Uani 1 1 d . . .
H12A H 0.7488 0.5556 0.5811 0.104 Uiso 1 1 calc R . .
H12B H 0.7088 0.5081 0.5945 0.104 Uiso 1 1 calc R . .
H12C H 0.7814 0.5272 0.6347 0.104 Uiso 1 1 calc R . .
C13 C 0.6093(2) 0.57813(19) 0.71232(19) 0.0517(13) Uani 1 1 d . . .
H13 H 0.6444 0.6050 0.7261 0.062 Uiso 1 1 calc R . .
C14 C 0.5886(3) 0.5575(2) 0.7603(2) 0.0772(18) Uani 1 1 d . . .
H14A H 0.5716 0.5841 0.7786 0.116 Uiso 1 1 calc R . .
H14B H 0.6311 0.5421 0.7837 0.116 Uiso 1 1 calc R . .
H14C H 0.5501 0.5333 0.7490 0.116 Uiso 1 1 calc R . .
C15 C 0.5445(3) 0.6029(2) 0.6742(2) 0.0707(17) Uani 1 1 d . . .
H15A H 0.5055 0.5791 0.6621 0.106 Uiso 1 1 calc R . .
H15B H 0.5594 0.6157 0.6444 0.106 Uiso 1 1 calc R . .
H15C H 0.5271 0.6297 0.6920 0.106 Uiso 1 1 calc R . .
C16 C 0.5935(3) 0.48984(19) 0.64321(19) 0.0522(13) Uani 1 1 d . . .
H16 H 0.6230 0.4623 0.6353 0.063 Uiso 1 1 calc R . .
C17 C 0.5438(3) 0.4669(2) 0.6728(2) 0.0728(17) Uani 1 1 d . . .
H17A H 0.5048 0.4897 0.6735 0.109 Uiso 1 1 calc R . .
H17B H 0.5716 0.4595 0.7085 0.109 Uiso 1 1 calc R . .
H17C H 0.5230 0.4368 0.6553 0.109 Uiso 1 1 calc R . .
C18 C 0.5498(3) 0.5089(2) 0.5902(2) 0.0664(16) Uani 1 1 d . . .
H18A H 0.5178 0.4831 0.5717 0.100 Uiso 1 1 calc R . .
H18B H 0.5828 0.5189 0.5697 0.100 Uiso 1 1 calc R . .
H18C H 0.5207 0.5369 0.5953 0.100 Uiso 1 1 calc R . .
C19 C 0.8567(3) 0.39447(19) 0.7747(2) 0.0555(13) Uani 1 1 d . . .
H19 H 0.8829 0.4120 0.8072 0.067 Uiso 1 1 calc R . .
C20 C 0.8958(3) 0.4083(2) 0.7335(2) 0.0748(18) Uani 1 1 d . . .
H20A H 0.9479 0.4029 0.7475 0.112 Uiso 1 1 calc R . .
H20B H 0.8869 0.4427 0.7242 0.112 Uiso 1 1 calc R . .
H20C H 0.8776 0.3881 0.7024 0.112 Uiso 1 1 calc R . .
C21 C 0.8664(4) 0.3401(2) 0.7876(3) 0.099(2) Uani 1 1 d . . .
H21A H 0.8481 0.3209 0.7557 0.148 Uiso 1 1 calc R . .
H21B H 0.8394 0.3315 0.8128 0.148 Uiso 1 1 calc R . .
H21C H 0.9178 0.3330 0.8025 0.148 Uiso 1 1 calc R . .
C22 C 0.7085(3) 0.38679(19) 0.69838(18) 0.0573(14) Uani 1 1 d . . .
H22 H 0.6595 0.4021 0.6905 0.069 Uiso 1 1 calc R . .
C23 C 0.7363(3) 0.3979(2) 0.65066(19) 0.0666(16) Uani 1 1 d . . .
H23A H 0.7771 0.3764 0.6507 0.100 Uiso 1 1 calc R . .
H23B H 0.7521 0.4320 0.6520 0.100 Uiso 1 1 calc R . .
H23C H 0.6973 0.3925 0.6188 0.100 Uiso 1 1 calc R . .
C24 C 0.6950(5) 0.3326(2) 0.7017(3) 0.105(3) Uani 1 1 d . . .
H24A H 0.6643 0.3211 0.6683 0.157 Uiso 1 1 calc R . .
H24B H 0.6707 0.3265 0.7292 0.157 Uiso 1 1 calc R . .
H24C H 0.7413 0.3151 0.7099 0.157 Uiso 1 1 calc R . .
C25 C 0.7279(3) 0.3898(2) 0.80995(19) 0.0577(14) Uani 1 1 d . . .
H25 H 0.7304 0.3537 0.8058 0.069 Uiso 1 1 calc R . .
C26 C 0.7723(3) 0.4024(2) 0.86407(19) 0.0701(17) Uani 1 1 d . . .
H26A H 0.7690 0.4374 0.8700 0.105 Uiso 1 1 calc R . .
H26B H 0.8230 0.3935 0.8678 0.105 Uiso 1 1 calc R . .
H26C H 0.7540 0.3843 0.8896 0.105 Uiso 1 1 calc R . .
C27 C 0.6479(3) 0.4033(3) 0.8027(3) 0.084(2) Uani 1 1 d . . .
H27A H 0.6281 0.3839 0.8265 0.126 Uiso 1 1 calc R . .
H27B H 0.6205 0.3966 0.7667 0.126 Uiso 1 1 calc R . .
H27C H 0.6441 0.4380 0.8102 0.126 Uiso 1 1 calc R . .
Rh2 Rh 0.249674(15) 0.491978(11) 0.741916(11) 0.02608(10) Uani 1 1 d . A .
P11 P 0.17649(5) 0.46652(4) 0.66037(4) 0.0242(2) Uani 1 1 d . . .
P12 P 0.31564(5) 0.46615(4) 0.82490(4) 0.0254(2) Uani 1 1 d . . .
P13 P 0.25919(6) 0.57967(4) 0.73726(5) 0.0401(3) Uani 1 1 d . . .
C101 C 0.2228(2) 0.41550(16) 0.63651(15) 0.0369(10) Uani 1 1 d . . .
H101 H 0.2279 0.3894 0.6634 0.044 Uiso 1 1 calc R . .
C102 C 0.1803(3) 0.39179(17) 0.58553(16) 0.0497(12) Uani 1 1 d . . .
H10A H 0.1781 0.4142 0.5565 0.075 Uiso 1 1 calc R . .
H10B H 0.1311 0.3844 0.5875 0.075 Uiso 1 1 calc R . .
H10C H 0.2044 0.3616 0.5799 0.075 Uiso 1 1 calc R . .
C103 C 0.3006(3) 0.4272(2) 0.63494(19) 0.0580(14) Uani 1 1 d . . .
H10D H 0.3251 0.3971 0.6296 0.087 Uiso 1 1 calc R . .
H10E H 0.3269 0.4422 0.6680 0.087 Uiso 1 1 calc R . .
H10F H 0.2994 0.4499 0.6063 0.087 Uiso 1 1 calc R . .
C104 C 0.1390(2) 0.50867(15) 0.60441(15) 0.0320(9) Uani 1 1 d . . .
H104 H 0.1296 0.5401 0.6204 0.038 Uiso 1 1 calc R . .
C105 C 0.1943(3) 0.52071(19) 0.57376(18) 0.0519(13) Uani 1 1 d . . .
H10G H 0.1946 0.4945 0.5488 0.078 Uiso 1 1 calc R . .
H10H H 0.2425 0.5238 0.5979 0.078 Uiso 1 1 calc R . .
H10I H 0.1809 0.5515 0.5549 0.078 Uiso 1 1 calc R . .
C106 C 0.0667(2) 0.49451(16) 0.56556(16) 0.0386(10) Uani 1 1 d . . .
H10J H 0.0526 0.5198 0.5387 0.058 Uiso 1 1 calc R . .
H10K H 0.0291 0.4914 0.5841 0.058 Uiso 1 1 calc R . .
H10L H 0.0723 0.4633 0.5491 0.058 Uiso 1 1 calc R . .
C107 C 0.0937(2) 0.43724(14) 0.66958(14) 0.0303(9) Uani 1 1 d . . .
H107 H 0.0636 0.4273 0.6343 0.036 Uiso 1 1 calc R . .
C108 C 0.0496(2) 0.47402(17) 0.69096(18) 0.0428(11) Uani 1 1 d . . .
H10M H 0.0041 0.4589 0.6931 0.064 Uiso 1 1 calc R . .
H10N H 0.0390 0.5024 0.6678 0.064 Uiso 1 1 calc R . .
H10O H 0.0772 0.4844 0.7258 0.064 Uiso 1 1 calc R . .
C109 C 0.1072(2) 0.39143(16) 0.70329(17) 0.0424(11) Uani 1 1 d . . .
H10P H 0.1357 0.3999 0.7386 0.064 Uiso 1 1 calc R . .
H10Q H 0.1338 0.3676 0.6882 0.064 Uiso 1 1 calc R . .
H10R H 0.0608 0.3774 0.7048 0.064 Uiso 1 1 calc R . .
C110 C 0.3913(2) 0.42601(15) 0.81967(15) 0.0345(10) Uani 1 1 d . . .
H110 H 0.4159 0.4146 0.8557 0.041 Uiso 1 1 calc R . .
C111 C 0.3678(3) 0.38061(17) 0.78627(18) 0.0502(12) Uani 1 1 d . . .
H11D H 0.3478 0.3903 0.7499 0.075 Uiso 1 1 calc R . .
H11E H 0.3310 0.3631 0.7985 0.075 Uiso 1 1 calc R . .
H11F H 0.4098 0.3594 0.7891 0.075 Uiso 1 1 calc R . .
C112 C 0.4469(2) 0.45445(19) 0.80020(18) 0.0485(12) Uani 1 1 d . . .
H11G H 0.4883 0.4334 0.8006 0.073 Uiso 1 1 calc R . .
H11H H 0.4633 0.4827 0.8229 0.073 Uiso 1 1 calc R . .
H11I H 0.4250 0.4657 0.7645 0.073 Uiso 1 1 calc R . .
C113 C 0.2553(2) 0.42520(15) 0.84959(15) 0.0343(10) Uani 1 1 d . . .
H113 H 0.2442 0.3975 0.8243 0.041 Uiso 1 1 calc R . .
C114 C 0.1818(2) 0.4482(2) 0.8475(2) 0.0546(13) Uani 1 1 d . . .
H11J H 0.1484 0.4229 0.8529 0.082 Uiso 1 1 calc R . .
H11K H 0.1621 0.4635 0.8135 0.082 Uiso 1 1 calc R . .
H11L H 0.1879 0.4729 0.8749 0.082 Uiso 1 1 calc R . .
C115 C 0.2877(3) 0.40142(18) 0.90308(16) 0.0502(13) Uani 1 1 d . . .
H11M H 0.2933 0.4261 0.9305 0.075 Uiso 1 1 calc R . .
H11N H 0.3352 0.3875 0.9041 0.075 Uiso 1 1 calc R . .
H11O H 0.2555 0.3755 0.9087 0.075 Uiso 1 1 calc R . .
C116 C 0.3604(2) 0.50884(15) 0.87803(15) 0.0344(9) Uani 1 1 d . . .
H116 H 0.3830 0.5346 0.8610 0.041 Uiso 1 1 calc R . .
C117 C 0.3052(3) 0.53522(18) 0.90000(19) 0.0521(13) Uani 1 1 d . . .
H11P H 0.2886 0.5134 0.9235 0.078 Uiso 1 1 calc R . .
H11Q H 0.2639 0.5451 0.8714 0.078 Uiso 1 1 calc R . .
H11R H 0.3277 0.5641 0.9193 0.078 Uiso 1 1 calc R . .
C118 C 0.4222(2) 0.48819(18) 0.92224(17) 0.0458(11) Uani 1 1 d . . .
H11S H 0.4418 0.5141 0.9474 0.069 Uiso 1 1 calc R . .
H11T H 0.4605 0.4756 0.9077 0.069 Uiso 1 1 calc R . .
H11U H 0.4037 0.4617 0.9397 0.069 Uiso 1 1 calc R . .
C119 C 0.2639(7) 0.6041(4) 0.6776(6) 0.050(2) Uani 0.523(8) 1 d PDU A 1
H119 H 0.2232 0.5882 0.6512 0.060 Uiso 0.523(8) 1 calc PR A 1
C120 C 0.3328(7) 0.5879(5) 0.6624(5) 0.063(2) Uani 0.523(8) 1 d PDU A 1
H12D H 0.3255 0.5922 0.6248 0.095 Uiso 0.523(8) 1 calc PR A 1
H12E H 0.3426 0.5535 0.6714 0.095 Uiso 0.523(8) 1 calc PR A 1
H12F H 0.3740 0.6077 0.6813 0.095 Uiso 0.523(8) 1 calc PR A 1
C121 C 0.2544(9) 0.6586(4) 0.6658(5) 0.081(3) Uani 0.523(8) 1 d PDU A 1
H12G H 0.2974 0.6761 0.6858 0.122 Uiso 0.523(8) 1 calc PR A 1
H12H H 0.2117 0.6704 0.6757 0.122 Uiso 0.523(8) 1 calc PR A 1
H12I H 0.2480 0.6640 0.6285 0.122 Uiso 0.523(8) 1 calc PR A 1
C419 C 0.2886(8) 0.5943(4) 0.6715(7) 0.050(2) Uani 0.477(8) 1 d PDU A 2
H419 H 0.2458 0.5861 0.6419 0.060 Uiso 0.477(8) 1 calc PR A 2
C420 C 0.3506(7) 0.5611(6) 0.6657(6) 0.063(2) Uani 0.477(8) 1 d PDU A 2
H42A H 0.3562 0.5641 0.6303 0.095 Uiso 0.477(8) 1 calc PR A 2
H42B H 0.3393 0.5272 0.6721 0.095 Uiso 0.477(8) 1 calc PR A 2
H42C H 0.3956 0.5708 0.6909 0.095 Uiso 0.477(8) 1 calc PR A 2
C421 C 0.3079(9) 0.6464(4) 0.6632(6) 0.081(3) Uani 0.477(8) 1 d PDU A 2
H42D H 0.3586 0.6523 0.6818 0.122 Uiso 0.477(8) 1 calc PR A 2
H42E H 0.2767 0.6684 0.6765 0.122 Uiso 0.477(8) 1 calc PR A 2
H42F H 0.3008 0.6523 0.6259 0.122 Uiso 0.477(8) 1 calc PR A 2
C122 C 0.3368(11) 0.6073(7) 0.7877(15) 0.042(2) Uani 0.54(3) 1 d PDU A 1
H122 H 0.3312 0.5948 0.8217 0.050 Uiso 0.54(3) 1 calc PR A 1
C123 C 0.4094(10) 0.5874(7) 0.7842(9) 0.045(2) Uani 0.54(3) 1 d PDU A 1
H12J H 0.4288 0.6082 0.7613 0.067 Uiso 0.54(3) 1 calc PR A 1
H12K H 0.4029 0.5542 0.7701 0.067 Uiso 0.54(3) 1 calc PR A 1
H12L H 0.4433 0.5868 0.8191 0.067 Uiso 0.54(3) 1 calc PR A 1
C124 C 0.3414(13) 0.6622(6) 0.7944(8) 0.067(3) Uani 0.54(3) 1 d PDU A 1
H12M H 0.3791 0.6703 0.8262 0.101 Uiso 0.54(3) 1 calc PR A 1
H12N H 0.2947 0.6748 0.7972 0.101 Uiso 0.54(3) 1 calc PR A 1
H12O H 0.3534 0.6770 0.7643 0.101 Uiso 0.54(3) 1 calc PR A 1
C422 C 0.3233(12) 0.6098(8) 0.7905(18) 0.042(2) Uani 0.46(3) 1 d PDU A 2
H422 H 0.3159 0.5941 0.8226 0.050 Uiso 0.46(3) 1 calc PR A 2
C423 C 0.4021(12) 0.5994(9) 0.7928(10) 0.045(2) Uani 0.46(3) 1 d PDU A 2
H42G H 0.4163 0.6190 0.7663 0.067 Uiso 0.46(3) 1 calc PR A 2
H42H H 0.4079 0.5647 0.7861 0.067 Uiso 0.46(3) 1 calc PR A 2
H42I H 0.4328 0.6079 0.8274 0.067 Uiso 0.46(3) 1 calc PR A 2
C424 C 0.3162(15) 0.6640(8) 0.7992(11) 0.067(3) Uani 0.46(3) 1 d PDU A 2
H42J H 0.3546 0.6744 0.8296 0.101 Uiso 0.46(3) 1 calc PR A 2
H42K H 0.2689 0.6707 0.8052 0.101 Uiso 0.46(3) 1 calc PR A 2
H42L H 0.3205 0.6819 0.7683 0.101 Uiso 0.46(3) 1 calc PR A 2
C125 C 0.1805(4) 0.6165(3) 0.7478(3) 0.0568(17) Uani 0.697(6) 1 d PDU A 1
H125 H 0.1933 0.6518 0.7474 0.068 Uiso 0.697(6) 1 calc PR A 1
C126 C 0.1123(4) 0.6078(3) 0.7033(4) 0.076(2) Uani 0.697(6) 1 d PDU A 1
H12P H 0.0993 0.5732 0.7022 0.114 Uiso 0.697(6) 1 calc PR A 1
H12Q H 0.1217 0.6171 0.6702 0.114 Uiso 0.697(6) 1 calc PR A 1
H12R H 0.0725 0.6275 0.7090 0.114 Uiso 0.697(6) 1 calc PR A 1
C127 C 0.1665(5) 0.6055(4) 0.8006(4) 0.079(2) Uani 0.697(6) 1 d PDU A 1
H12S H 0.1259 0.6253 0.8048 0.119 Uiso 0.697(6) 1 calc PR A 1
H12T H 0.2099 0.6131 0.8286 0.119 Uiso 0.697(6) 1 calc PR A 1
H12U H 0.1547 0.5708 0.8023 0.119 Uiso 0.697(6) 1 calc PR A 1
C425 C 0.1690(10) 0.6039(6) 0.7192(8) 0.0568(17) Uani 0.303(6) 1 d PDU A 2
H425 H 0.1397 0.5793 0.6948 0.068 Uiso 0.303(6) 1 calc PR A 2
C426 C 0.1522(10) 0.6517(6) 0.6913(8) 0.076(2) Uani 0.303(6) 1 d PDU A 2
H42M H 0.1028 0.6510 0.6685 0.114 Uiso 0.303(6) 1 calc PR A 2
H42N H 0.1864 0.6574 0.6704 0.114 Uiso 0.303(6) 1 calc PR A 2
H42O H 0.1565 0.6780 0.7169 0.114 Uiso 0.303(6) 1 calc PR A 2
C427 C 0.1432(13) 0.6000(9) 0.7689(9) 0.079(2) Uani 0.303(6) 1 d PDU A 2
H42P H 0.1713 0.6225 0.7953 0.119 Uiso 0.303(6) 1 calc PR A 2
H42Q H 0.1500 0.5666 0.7822 0.119 Uiso 0.303(6) 1 calc PR A 2
H42R H 0.0918 0.6086 0.7609 0.119 Uiso 0.303(6) 1 calc PR A 2
B1 B 0.2686(2) 0.74957(16) 0.01648(16) 0.0251(9) Uani 1 1 d . . .
C201 C 0.28322(19) 0.75860(13) -0.04103(14) 0.0236(8) Uani 1 1 d . . .
C202 C 0.2275(2) 0.76190(13) -0.08667(14) 0.0274(9) Uani 1 1 d . . .
H202 H 0.1789 0.7611 -0.0846 0.033 Uiso 1 1 calc R . .
C203 C 0.2407(2) 0.76635(14) -0.13519(15) 0.0304(9) Uani 1 1 d . B .
C204 C 0.3107(2) 0.76812(14) -0.14042(15) 0.0321(9) Uani 1 1 d . . .
H204 H 0.3198 0.7717 -0.1736 0.039 Uiso 1 1 calc R . .
C205 C 0.3670(2) 0.76438(14) -0.09521(15) 0.0308(9) Uani 1 1 d . C .
C206 C 0.3534(2) 0.75918(13) -0.04720(14) 0.0272(9) Uani 1 1 d . . .
H206 H 0.3932 0.7559 -0.0172 0.033 Uiso 1 1 calc R . .
C207 C 0.1779(3) 0.76913(18) -0.18252(16) 0.0425(11) Uani 1 1 d . . .
F201 F 0.1306(3) 0.8034(2) -0.17956(18) 0.0730(15) Uani 0.801(11) 1 d PDU B 1
F202 F 0.1402(4) 0.72821(19) -0.1897(2) 0.0830(18) Uani 0.801(11) 1 d PDU B 1
F203 F 0.1956(2) 0.7787(3) -0.22606(13) 0.0821(18) Uani 0.801(11) 1 d PDU B 1
F401 F 0.1902(11) 0.7465(11) -0.2225(7) 0.0730(15) Uani 0.199(11) 1 d PDU B 2
F402 F 0.1524(15) 0.8100(8) -0.1921(11) 0.0830(18) Uani 0.199(11) 1 d PDU B 2
F403 F 0.1153(12) 0.7450(11) -0.1801(7) 0.0821(18) Uani 0.199(11) 1 d PDU B 2
C208 C 0.4435(3) 0.76480(19) -0.0983(2) 0.0482(12) Uani 1 1 d . . .
F204 F 0.4483(4) 0.7605(4) -0.1473(3) 0.0756(19) Uani 0.617(13) 1 d PDU C 1
F205 F 0.4738(3) 0.8087(3) -0.0836(5) 0.086(2) Uani 0.617(13) 1 d PDU C 1
F206 F 0.4853(4) 0.7330(4) -0.0712(4) 0.075(2) Uani 0.617(13) 1 d PDU C 1
F404 F 0.4909(7) 0.7866(7) -0.0591(5) 0.0756(19) Uani 0.383(13) 1 d PDU C 2
F405 F 0.4699(7) 0.7169(5) -0.0914(7) 0.086(2) Uani 0.383(13) 1 d PDU C 2
F406 F 0.4572(7) 0.7797(6) -0.1404(6) 0.075(2) Uani 0.383(13) 1 d PDU C 2
C209 C 0.26994(19) 0.69045(14) 0.02099(13) 0.0230(8) Uani 1 1 d . . .
C210 C 0.20909(19) 0.66221(14) -0.00234(13) 0.0247(8) Uani 1 1 d . . .
H210 H 0.1643 0.6782 -0.0167 0.030 Uiso 1 1 calc R . .
C211 C 0.2116(2) 0.61193(15) -0.00535(14) 0.0289(9) Uani 1 1 d . D .
C212 C 0.2758(2) 0.58700(14) 0.01530(14) 0.0290(9) Uani 1 1 d . . .
H212 H 0.2776 0.5524 0.0139 0.035 Uiso 1 1 calc R . .
C213 C 0.3369(2) 0.61372(15) 0.03789(15) 0.0309(9) Uani 1 1 d . E .
C214 C 0.3341(2) 0.66453(14) 0.04091(14) 0.0272(9) Uani 1 1 d . . .
H214 H 0.3771 0.6819 0.0570 0.033 Uiso 1 1 calc R . .
C215 C 0.1460(2) 0.58290(17) -0.03070(18) 0.0411(11) Uani 1 1 d . . .
F207 F 0.1528(2) 0.5544(2) -0.0681(2) 0.0832(19) Uani 0.785(5) 1 d PDU D 1
F208 F 0.1247(2) 0.55440(19) 0.00390(19) 0.0845(16) Uani 0.785(5) 1 d PDU D 1
F209 F 0.08655(19) 0.60980(14) -0.05129(18) 0.0542(11) Uani 0.785(5) 1 d PDU D
1
F407 F 0.0934(10) 0.5985(8) -0.0247(9) 0.0832(19) Uani 0.215(5) 1 d PDU D 2
F408 F 0.1403(9) 0.5856(8) -0.0852(7) 0.0845(16) Uani 0.215(5) 1 d PDU D 2
F409 F 0.1570(7) 0.5363(5) -0.0257(7) 0.0542(11) Uani 0.215(5) 1 d PDU D 2
C216 C 0.4079(2) 0.58818(17) 0.05813(19) 0.0427(11) Uani 1 1 d . . .
F210 F 0.4441(3) 0.5851(3) 0.02368(17) 0.0843(18) Uani 0.823(8) 1 d PDU E 1
F211 F 0.4509(2) 0.60996(16) 0.09928(18) 0.0616(12) Uani 0.823(8) 1 d PDU E 1
F212 F 0.4000(2) 0.54349(14) 0.0758(3) 0.088(2) Uani 0.823(8) 1 d PDU E 1
F410 F 0.4346(14) 0.5900(13) 0.1039(9) 0.0843(18) Uani 0.177(8) 1 d PDU E 2
F411 F 0.4069(10) 0.5445(7) 0.0378(10) 0.0616(12) Uani 0.177(8) 1 d PDU E 2
F412 F 0.4599(13) 0.6070(8) 0.0368(13) 0.088(2) Uani 0.177(8) 1 d PDU E 2
C217 C 0.19264(19) 0.77469(14) 0.02045(13) 0.0258(8) Uani 1 1 d . . .
C218 C 0.1704(2) 0.81955(14) -0.00261(14) 0.0300(9) Uani 1 1 d . F .
H218 H 0.1973 0.8339 -0.0240 0.036 Uiso 1 1 calc R . .
C219 C 0.1107(2) 0.84417(16) 0.00431(16) 0.0373(10) Uani 1 1 d . . .
C220 C 0.0695(2) 0.82469(16) 0.03498(16) 0.0371(10) Uani 1 1 d . F .
H220 H 0.0281 0.8413 0.0394 0.045 Uiso 1 1 calc R . .
C221 C 0.0904(2) 0.78029(16) 0.05907(15) 0.0323(9) Uani 1 1 d . . .
C222 C 0.1508(2) 0.75584(15) 0.05177(14) 0.0281(9) Uani 1 1 d . F .
H222 H 0.1640 0.7254 0.0686 0.034 Uiso 1 1 calc R . .
C223 C 0.0944(5) 0.8943(4) -0.0207(4) 0.044(2) Uani 0.66(2) 1 d PD F 1
F213 F 0.0630(7) 0.8897(5) -0.0715(4) 0.078(3) Uani 0.66(2) 1 d PDU F 1
F214 F 0.1535(5) 0.9221(6) -0.0174(6) 0.068(2) Uani 0.66(2) 1 d PDU F 1
F215 F 0.0516(6) 0.9205(3) -0.0002(4) 0.073(3) Uani 0.66(2) 1 d PDU F 1
C523 C 0.0817(10) 0.8870(8) -0.0288(8) 0.044(2) Uani 0.34(2) 1 d PD F 2
F413 F 0.1299(13) 0.9232(10) -0.0138(10) 0.074(5) Uani 0.34(2) 1 d PDU F 2
F414 F 0.0754(10) 0.8799(8) -0.0796(7) 0.053(4) Uani 0.34(2) 1 d PDU F 2
F415 F 0.0186(11) 0.9035(8) -0.0248(10) 0.086(6) Uani 0.34(2) 1 d PDU F 2
C224 C 0.0497(3) 0.7596(2) 0.09440(19) 0.0478(12) Uani 1 1 d . F .
F216 F 0.04778(17) 0.71085(12) 0.09366(12) 0.0645(8) Uani 1 1 d . . .
F217 F -0.01918(16) 0.77360(14) 0.08239(14) 0.0866(12) Uani 1 1 d . . .
F218 F 0.07874(18) 0.77111(13) 0.14398(11) 0.0733(9) Uani 1 1 d . . .
C225 C 0.32913(19) 0.77708(14) 0.06302(14) 0.0255(8) Uani 1 1 d . . .
C226 C 0.3588(2) 0.82172(15) 0.05459(15) 0.0298(9) Uani 1 1 d . . .
H226 H 0.3468 0.8349 0.0204 0.036 Uiso 1 1 calc R . .
C227 C 0.4055(2) 0.84759(15) 0.09471(16) 0.0346(10) Uani 1 1 d . G .
C228 C 0.4241(2) 0.82981(17) 0.14483(16) 0.0412(11) Uani 1 1 d . . .
H228 H 0.4561 0.8474 0.1722 0.049 Uiso 1 1 calc R . .
C229 C 0.3951(2) 0.78588(17) 0.15436(15) 0.0389(10) Uani 1 1 d . H .
C230 C 0.3486(2) 0.76013(15) 0.11425(14) 0.0315(9) Uani 1 1 d . . .
H230 H 0.3293 0.7300 0.1220 0.038 Uiso 1 1 calc R . .
C231 C 0.4363(3) 0.8943(2) 0.0831(2) 0.0522(13) Uani 1 1 d . . .
F219 F 0.4500(5) 0.9264(2) 0.12264(18) 0.0822(17) Uani 0.729(8) 1 d PDU G 1
F220 F 0.4954(4) 0.8897(2) 0.0691(4) 0.104(2) Uani 0.729(8) 1 d PDU G 1
F221 F 0.3907(4) 0.9206(2) 0.0449(2) 0.0911(19) Uani 0.729(8) 1 d PDU G 1
F419 F 0.4587(12) 0.8933(5) 0.0386(6) 0.0822(17) Uani 0.271(8) 1 d PDU G 2
F420 F 0.3903(11) 0.9287(7) 0.0690(10) 0.104(2) Uani 0.271(8) 1 d PDU G 2
F421 F 0.4924(12) 0.9078(6) 0.1182(6) 0.0911(19) Uani 0.271(8) 1 d PDU G 2
C232 C 0.4124(3) 0.7668(2) 0.20861(19) 0.0619(15) Uani 1 1 d . . .
F222 F 0.3650(4) 0.7801(4) 0.2335(2) 0.113(2) Uani 0.806(11) 1 d PDU H 1
F223 F 0.4161(5) 0.71920(19) 0.21210(19) 0.103(2) Uani 0.806(11) 1 d PDU H 1
F224 F 0.4764(3) 0.7824(3) 0.23859(19) 0.0915(18) Uani 0.806(11) 1 d PDU H 1
F422 F 0.4540(18) 0.7266(13) 0.2115(10) 0.113(2) Uani 0.194(11) 1 d PDU H 2
F423 F 0.442(2) 0.7958(9) 0.2438(9) 0.103(2) Uani 0.194(11) 1 d PDU H 2
F424 F 0.3551(13) 0.7470(12) 0.2209(8) 0.0915(18) Uani 0.194(11) 1 d PDU H 2
B2 B 0.7436(2) 0.74573(16) 0.98637(16) 0.0234(9) Uani 1 1 d . . .
C301 C 0.73965(19) 0.80500(14) 0.97855(13) 0.0240(8) Uani 1 1 d . . .
C302 C 0.67510(19) 0.82974(14) 0.95642(14) 0.0256(8) Uani 1 1 d . . .
H302 H 0.6320 0.8115 0.9431 0.031 Uiso 1 1 calc R . .
C303 C 0.6722(2) 0.88060(15) 0.95339(14) 0.0288(9) Uani 1 1 d . . .
C304 C 0.7331(2) 0.90857(14) 0.97277(14) 0.0291(9) Uani 1 1 d . . .
H304 H 0.7309 0.9431 0.9704 0.035 Uiso 1 1 calc R . .
C305 C 0.7975(2) 0.88488(14) 0.99581(14) 0.0277(9) Uani 1 1 d . . .
C306 C 0.8003(2) 0.83431(14) 0.99864(14) 0.0260(8) Uani 1 1 d . . .
H306 H 0.8452 0.8191 1.0148 0.031 Uiso 1 1 calc R . .
C307 C 0.6006(2) 0.90456(16) 0.92953(18) 0.0404(11) Uani 1 1 d . . .
F301 F 0.55669(15) 0.90260(12) 0.95998(12) 0.0672(9) Uani 1 1 d . . .
F302 F 0.56545(14) 0.88373(11) 0.88491(11) 0.0624(8) Uani 1 1 d . . .
F303 F 0.60743(16) 0.95134(11) 0.91904(16) 0.0850(11) Uani 1 1 d . . .
C308 C 0.8643(2) 0.91475(17) 1.01518(18) 0.0415(11) Uani 1 1 d . . .
F304 F 0.85200(17) 0.95722(11) 1.03490(18) 0.0969(13) Uani 1 1 d . . .
F305 F 0.89433(18) 0.92577(16) 0.97729(13) 0.1049(15) Uani 1 1 d . . .
F306 F 0.91550(13) 0.89315(10) 1.05148(11) 0.0532(7) Uani 1 1 d . . .
C309 C 0.7323(2) 0.73775(13) 1.04507(14) 0.0246(8) Uani 1 1 d . . .
C310 C 0.7894(2) 0.73187(13) 1.08986(14) 0.0263(8) Uani 1 1 d . . .
H310 H 0.8376 0.7319 1.0867 0.032 Uiso 1 1 calc R . .
C311 C 0.7783(2) 0.72598(14) 1.13882(14) 0.0306(9) Uani 1 1 d . . .
C312 C 0.7090(2) 0.72707(15) 1.14546(16) 0.0351(10) Uani 1 1 d . . .
H312 H 0.7011 0.7230 1.1789 0.042 Uiso 1 1 calc R . .
C313 C 0.6513(2) 0.73425(15) 1.10149(16) 0.0331(9) Uani 1 1 d . I .
C314 C 0.6628(2) 0.73928(14) 1.05280(15) 0.0290(9) Uani 1 1 d . . .
H314 H 0.6224 0.7439 1.0236 0.035 Uiso 1 1 calc R . .
C315 C 0.8420(3) 0.71691(17) 1.18436(16) 0.0413(11) Uani 1 1 d . . .
F307 F 0.82677(18) 0.71762(15) 1.22962(10) 0.0880(12) Uani 1 1 d . . .
F308 F 0.87268(17) 0.67394(11) 1.18162(11) 0.0706(9) Uani 1 1 d . . .
F309 F 0.89419(18) 0.74933(12) 1.18776(12) 0.0769(10) Uani 1 1 d . . .
C316 C 0.5760(3) 0.7362(2) 1.1074(2) 0.0503(13) Uani 1 1 d . . .
F310 F 0.5744(3) 0.7484(3) 1.1553(2) 0.0948(19) Uani 0.738(8) 1 d PDU I 1
F311 F 0.5461(3) 0.6916(2) 1.1010(4) 0.099(2) Uani 0.738(8) 1 d PDU I 1
F312 F 0.5326(3) 0.7646(3) 1.0751(2) 0.084(2) Uani 0.738(8) 1 d PDU I 1
F510 F 0.5256(8) 0.7169(10) 1.0675(7) 0.0948(19) Uani 0.262(8) 1 d PDU I 2
F511 F 0.5546(9) 0.7837(7) 1.1010(10) 0.099(2) Uani 0.262(8) 1 d PDU I 2
F512 F 0.5621(9) 0.7215(9) 1.1468(8) 0.084(2) Uani 0.262(8) 1 d PDU I 2
C317 C 0.68250(19) 0.71622(14) 0.94255(14) 0.0247(8) Uani 1 1 d . . .
C318 C 0.6600(2) 0.73100(15) 0.89026(14) 0.0295(9) Uani 1 1 d . . .
H318 H 0.6783 0.7607 0.8805 0.035 Uiso 1 1 calc R . .
C319 C 0.6120(2) 0.70388(15) 0.85232(15) 0.0322(9) Uani 1 1 d . . .
C320 C 0.5849(2) 0.66048(16) 0.86432(15) 0.0356(10) Uani 1 1 d . J .
H320 H 0.5517 0.6422 0.8383 0.043 Uiso 1 1 calc R . .
C321 C 0.6068(2) 0.64393(15) 0.91506(15) 0.0334(9) Uani 1 1 d . . .
C322 C 0.6545(2) 0.67167(15) 0.95340(15) 0.0314(9) Uani 1 1 d . J .
H322 H 0.6683 0.6597 0.9881 0.038 Uiso 1 1 calc R . .
C323 C 0.5904(3) 0.7217(2) 0.79732(17) 0.0515(13) Uani 1 1 d . . .
F313 F 0.6403(2) 0.71663(18) 0.77354(13) 0.1149(16) Uani 1 1 d . . .
F314 F 0.5737(2) 0.76879(13) 0.79394(11) 0.0814(10) Uani 1 1 d . . .
F315 F 0.5313(2) 0.70039(14) 0.76859(12) 0.1044(14) Uani 1 1 d . . .
C324 C 0.5714(7) 0.5995(6) 0.9264(4) 0.0490(19) Uani 0.529(17) 1 d PD J 1
F316 F 0.5739(9) 0.5643(10) 0.8920(6) 0.065(4) Uani 0.529(17) 1 d PDU J 1
F317 F 0.5019(6) 0.6044(4) 0.9252(5) 0.081(3) Uani 0.529(17) 1 d PDU J 1
F318 F 0.6043(9) 0.5811(5) 0.9731(4) 0.098(4) Uani 0.529(17) 1 d PDU J 1
C624 C 0.5855(7) 0.5941(7) 0.9320(6) 0.0490(19) Uani 0.471(17) 1 d PD J 2
F516 F 0.5348(9) 0.5997(3) 0.9573(8) 0.088(4) Uani 0.471(17) 1 d PDU J 2
F517 F 0.6385(6) 0.5688(4) 0.9640(4) 0.058(3) Uani 0.471(17) 1 d PDU J 2
F518 F 0.5562(11) 0.5647(12) 0.8916(6) 0.074(5) Uani 0.471(17) 1 d PDU J 2
C325 C 0.8203(2) 0.72282(14) 0.98133(13) 0.0258(8) Uani 1 1 d . . .
C326 C 0.8606(2) 0.74257(14) 0.94959(14) 0.0278(9) Uani 1 1 d . . .
H326 H 0.8439 0.7716 0.9307 0.033 Uiso 1 1 calc R . .
C327 C 0.9245(2) 0.72112(16) 0.94470(15) 0.0328(9) Uani 1 1 d . . .
C328 C 0.9512(2) 0.67919(16) 0.97229(16) 0.0381(10) Uani 1 1 d . . .
H328 H 0.9954 0.6650 0.9700 0.046 Uiso 1 1 calc R . .
C329 C 0.9115(2) 0.65873(15) 1.00321(16) 0.0363(10) Uani 1 1 d . . .
C330 C 0.8471(2) 0.67950(14) 1.00660(14) 0.0299(9) Uani 1 1 d . . .
H330 H 0.8201 0.6636 1.0269 0.036 Uiso 1 1 calc R . .
C331 C 0.9636(2) 0.74356(19) 0.90923(18) 0.0437(12) Uani 1 1 d . . .
F319 F 1.03150(15) 0.72823(14) 0.91793(13) 0.0840(11) Uani 1 1 d . . .
F320 F 0.93172(17) 0.73521(11) 0.85937(10) 0.0624(8) Uani 1 1 d . . .
F321 F 0.96710(17) 0.79239(11) 0.91339(12) 0.0646(8) Uani 1 1 d . . .
C332 C 0.9381(3) 0.61425(19) 1.0358(2) 0.0536(13) Uani 1 1 d . . .
F322 F 0.94116(19) 0.62141(12) 1.08573(11) 0.0742(10) Uani 1 1 d . . .
F323 F 0.8930(2) 0.57637(12) 1.02255(15) 0.0914(11) Uani 1 1 d . . .
F324 F 1.0020(2) 0.59969(14) 1.03413(16) 0.1087(16) 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
P2 Rh1 P1 141.95(5) . . ?
P2 Rh1 P3 109.67(4) . . ?
P1 Rh1 P3 108.38(4) . . ?
C1 P1 C7 102.4(2) . . ?
C1 P1 C4 107.7(2) . . ?
C7 P1 C4 103.0(2) . . ?
C1 P1 Rh1 107.77(15) . . ?
C7 P1 Rh1 110.68(15) . . ?
C4 P1 Rh1 123.34(16) . . ?
C13 P2 C10 103.2(2) . . ?
C13 P2 C16 107.8(2) . . ?
C10 P2 C16 102.9(2) . . ?
C13 P2 Rh1 105.47(16) . . ?
C10 P2 Rh1 112.20(15) . . ?
C16 P2 Rh1 123.44(17) . . ?
C22 P3 C19 108.8(3) . . ?
C22 P3 C25 102.1(2) . . ?
C19 P3 C25 100.6(2) . . ?
C22 P3 Rh1 115.52(18) . . ?
C19 P3 Rh1 113.03(17) . . ?
C25 P3 Rh1 115.29(18) . . ?
C2 C1 C3 111.6(4) . . ?
C2 C1 P1 115.4(3) . . ?
C3 C1 P1 113.1(3) . . ?
C5 C4 C6 109.9(4) . . ?
C5 C4 P1 112.3(3) . . ?
C6 C4 P1 116.1(3) . . ?
C9 C7 C8 110.9(4) . . ?
C9 C7 P1 115.0(4) . . ?
C8 C7 P1 109.8(4) . . ?
C11 C10 C12 110.7(4) . . ?
C11 C10 P2 114.9(4) . . ?
C12 C10 P2 110.3(4) . . ?
C15 C13 C14 111.6(4) . . ?
C15 C13 P2 116.9(3) . . ?
C14 C13 P2 111.5(4) . . ?
C17 C16 C18 110.7(5) . . ?
C17 C16 P2 112.4(3) . . ?
C18 C16 P2 116.6(4) . . ?
C21 C19 C20 110.4(5) . . ?
C21 C19 P3 116.8(4) . . ?
C20 C19 P3 111.6(4) . . ?
C24 C22 C23 110.3(5) . . ?
C24 C22 P3 118.3(4) . . ?
C23 C22 P3 112.1(4) . . ?
C26 C25 C27 110.8(5) . . ?
C26 C25 P3 113.2(4) . . ?
C27 C25 P3 110.1(4) . . ?
P12 Rh2 P11 144.95(4) . . ?
P12 Rh2 P13 108.66(4) . . ?
P11 Rh2 P13 106.39(4) . . ?
C107 P11 C101 102.91(19) . . ?
C107 P11 C104 102.32(18) . . ?
C101 P11 C104 108.03(19) . . ?
C107 P11 Rh2 109.07(12) . . ?
C101 P11 Rh2 108.51(14) . . ?
C104 P11 Rh2 123.97(13) . . ?
C113 P12 C110 103.97(19) . . ?
C113 P12 C116 108.40(18) . . ?
C110 P12 C116 102.72(19) . . ?
C113 P12 Rh2 106.67(13) . . ?
C110 P12 Rh2 110.13(13) . . ?
C116 P12 Rh2 123.38(14) . . ?
C119 P13 C425 84.0(7) . . ?
C119 P13 C422 110.4(13) . . ?
C425 P13 C422 116.5(10) . . ?
C119 P13 C122 105.8(11) . . ?
C425 P13 C122 124.4(9) . . ?
C422 P13 C122 8.9(15) . . ?
C119 P13 C125 99.6(5) . . ?
C425 P13 C125 25.2(6) . . ?
C422 P13 C125 92.4(8) . . ?
C122 P13 C125 100.8(7) . . ?
C119 P13 C419 16.4(5) . . ?
C425 P13 C419 99.6(8) . . ?
C422 P13 C419 107.5(13) . . ?
C122 P13 C419 100.9(11) . . ?
C125 P13 C419 116.1(5) . . ?
C119 P13 Rh2 116.7(4) . . ?
C425 P13 Rh2 107.5(6) . . ?
C422 P13 Rh2 117.3(10) . . ?
C122 P13 Rh2 114.9(8) . . ?
C125 P13 Rh2 116.6(2) . . ?
C419 P13 Rh2 106.6(4) . . ?
C102 C101 C103 110.8(4) . . ?
C102 C101 P11 115.7(3) . . ?
C103 C101 P11 114.1(3) . . ?
C105 C104 C106 108.8(3) . . ?
C105 C104 P11 112.6(3) . . ?
C106 C104 P11 117.6(3) . . ?
C108 C107 C109 110.5(3) . . ?
C108 C107 P11 110.1(3) . . ?
C109 C107 P11 114.7(3) . . ?
C112 C110 C111 110.1(4) . . ?
C112 C110 P12 110.8(3) . . ?
C111 C110 P12 114.5(3) . . ?
C114 C113 C115 110.4(4) . . ?
C114 C113 P12 113.1(3) . . ?
C115 C113 P12 116.6(3) . . ?
C117 C116 C118 110.7(4) . . ?
C117 C116 P12 111.4(3) . . ?
C118 C116 P12 117.1(3) . . ?
C121 C119 C120 106.9(10) . . ?
C121 C119 P13 121.8(9) . . ?
C120 C119 P13 112.6(9) . . ?
C421 C419 C420 108.7(11) . . ?
C421 C419 P13 116.9(10) . . ?
C420 C419 P13 111.8(10) . . ?
C124 C122 C123 109.8(10) . . ?
C124 C122 P13 119.7(18) . . ?
C123 C122 P13 112.0(17) . . ?
C424 C422 C423 107.8(12) . . ?
C424 C422 P13 120(2) . . ?
C423 C422 P13 114(2) . . ?
C126 C125 C127 111.0(7) . . ?
C126 C125 P13 110.5(6) . . ?
C127 C125 P13 111.8(5) . . ?
C426 C425 C427 114.2(16) . . ?
C426 C425 P13 121.4(13) . . ?
C427 C425 P13 104.7(14) . . ?
C209 B1 C225 114.2(3) . . ?
C209 B1 C217 114.3(3) . . ?
C225 B1 C217 102.7(3) . . ?
C209 B1 C201 102.4(3) . . ?
C225 B1 C201 111.9(3) . . ?
C217 B1 C201 111.8(3) . . ?
C202 C201 C206 115.8(3) . . ?
C202 C201 B1 122.8(3) . . ?
C206 C201 B1 121.3(3) . . ?
C203 C202 C201 122.1(4) . . ?
C204 C203 C202 121.3(4) . . ?
C204 C203 C207 119.8(4) . . ?
C202 C203 C207 118.9(4) . . ?
C203 C204 C205 117.3(3) . . ?
C206 C205 C204 121.0(4) . . ?
C206 C205 C208 119.0(4) . . ?
C204 C205 C208 120.0(4) . . ?
C205 C206 C201 122.5(4) . . ?
F402 C207 F401 114.5(14) . . ?
F402 C207 F203 79.5(14) . . ?
F401 C207 F203 39.9(12) . . ?
F402 C207 F202 125.1(12) . . ?
F401 C207 F202 71.9(12) . . ?
F203 C207 F202 107.5(5) . . ?
F402 C207 F201 28.2(14) . . ?
F401 C207 F201 131.4(9) . . ?
F203 C207 F201 104.7(4) . . ?
F202 C207 F201 104.7(5) . . ?
F402 C207 F403 98.3(14) . . ?
F401 C207 F403 99.1(13) . . ?
F203 C207 F403 124.4(8) . . ?
F202 C207 F403 32.2(10) . . ?
F201 C207 F403 73.8(12) . . ?
F402 C207 C203 114.2(11) . . ?
F401 C207 C203 112.5(8) . . ?
F203 C207 C203 114.4(4) . . ?
F202 C207 C203 111.4(4) . . ?
F201 C207 C203 113.4(4) . . ?
F403 C207 C203 116.6(8) . . ?
F206 C208 F406 117.9(7) . . ?
F206 C208 F404 70.6(7) . . ?
F406 C208 F404 106.6(8) . . ?
F206 C208 F204 107.2(6) . . ?
F406 C208 F204 25.0(7) . . ?
F404 C208 F204 126.5(6) . . ?
F206 C208 F205 106.8(6) . . ?
F406 C208 F205 78.2(7) . . ?
F404 C208 F205 38.6(5) . . ?
F204 C208 F205 103.0(5) . . ?
F206 C208 F405 29.8(5) . . ?
F406 C208 F405 105.1(8) . . ?
F404 C208 F405 99.9(9) . . ?
F204 C208 F405 85.9(7) . . ?
F205 C208 F405 133.3(7) . . ?
F206 C208 C205 116.4(5) . . ?
F406 C208 C205 118.9(7) . . ?
F404 C208 C205 115.9(5) . . ?
F204 C208 C205 112.2(5) . . ?
F205 C208 C205 110.2(4) . . ?
F405 C208 C205 108.2(6) . . ?
C214 C209 C210 115.6(3) . . ?
C214 C209 B1 122.0(3) . . ?
C210 C209 B1 121.6(3) . . ?
C211 C210 C209 122.7(3) . . ?
C210 C211 C212 120.6(4) . . ?
C210 C211 C215 121.4(4) . . ?
C212 C211 C215 118.0(4) . . ?
C213 C212 C211 118.2(4) . . ?
C212 C213 C214 121.0(3) . . ?
C212 C213 C216 119.6(4) . . ?
C214 C213 C216 119.4(4) . . ?
C209 C214 C213 121.9(4) . . ?
F407 C215 F409 118.6(13) . . ?
F407 C215 F207 127.1(10) . . ?
F409 C215 F207 55.9(8) . . ?
F407 C215 F209 34.0(13) . . ?
F409 C215 F209 132.8(6) . . ?
F207 C215 F209 105.3(4) . . ?
F407 C215 F208 71.5(14) . . ?
F409 C215 F208 55.2(8) . . ?
F207 C215 F208 106.6(5) . . ?
F209 C215 F208 102.6(4) . . ?
F407 C215 F408 107.0(13) . . ?
F409 C215 F408 97.0(11) . . ?
F207 C215 F408 41.2(8) . . ?
F209 C215 F408 74.4(9) . . ?
F208 C215 F408 140.1(8) . . ?
F407 C215 C211 113.9(9) . . ?
F409 C215 C211 112.7(6) . . ?
F207 C215 C211 115.1(4) . . ?
F209 C215 C211 114.4(4) . . ?
F208 C215 C211 111.9(4) . . ?
F408 C215 C211 105.0(7) . . ?
F410 C216 F210 124.4(12) . . ?
F410 C216 F411 114.5(16) . . ?
F210 C216 F411 66.4(12) . . ?
F410 C216 F211 29.7(17) . . ?
F210 C216 F211 106.5(4) . . ?
F411 C216 F211 133.6(8) . . ?
F410 C216 F212 74.7(17) . . ?
F210 C216 F212 108.8(5) . . ?
F411 C216 F212 46.9(11) . . ?
F211 C216 F212 103.1(4) . . ?
F410 C216 F412 104.3(15) . . ?
F210 C216 F412 31.1(12) . . ?
F411 C216 F412 96.0(14) . . ?
F211 C216 F412 79.2(13) . . ?
F212 C216 F412 130.8(10) . . ?
F410 C216 C213 116.7(12) . . ?
F210 C216 C213 112.6(4) . . ?
F411 C216 C213 111.5(8) . . ?
F211 C216 C213 113.1(4) . . ?
F212 C216 C213 112.2(4) . . ?
F412 C216 C213 111.5(10) . . ?
C218 C217 C222 115.6(3) . . ?
C218 C217 B1 121.1(3) . . ?
C222 C217 B1 122.9(3) . . ?
C219 C218 C217 122.7(4) . . ?
C218 C219 C220 120.8(4) . . ?
C218 C219 C523 119.9(6) . . ?
C220 C219 C523 118.3(7) . . ?
C218 C219 C223 117.5(4) . . ?
C220 C219 C223 121.6(4) . . ?
C523 C219 C223 13.0(11) . . ?
C221 C220 C219 118.2(4) . . ?
C220 C221 C222 120.4(4) . . ?
C220 C221 C224 119.6(4) . . ?
C222 C221 C224 120.0(4) . . ?
C221 C222 C217 122.3(4) . . ?
F215 C223 F213 108.1(7) . . ?
F215 C223 F214 105.6(6) . . ?
F213 C223 F214 105.3(6) . . ?
F215 C223 C219 113.0(7) . . ?
F213 C223 C219 110.1(9) . . ?
F214 C223 C219 114.3(9) . . ?
F415 C523 F414 107.0(10) . . ?
F415 C523 F413 107.2(10) . . ?
F414 C523 F413 106.1(9) . . ?
F415 C523 C219 115.3(14) . . ?
F414 C523 C219 113.8(14) . . ?
F413 C523 C219 106.9(17) . . ?
F218 C224 F217 107.3(4) . . ?
F218 C224 F216 104.8(4) . . ?
F217 C224 F216 105.3(4) . . ?
F218 C224 C221 112.8(4) . . ?
F217 C224 C221 113.1(4) . . ?
F216 C224 C221 112.9(4) . . ?
C226 C225 C230 115.9(3) . . ?
C226 C225 B1 121.3(3) . . ?
C230 C225 B1 122.5(3) . . ?
C227 C226 C225 122.1(4) . . ?
C228 C227 C226 120.8(4) . . ?
C228 C227 C231 119.7(4) . . ?
C226 C227 C231 119.5(4) . . ?
C227 C228 C229 118.4(4) . . ?
C228 C229 C230 120.7(4) . . ?
C228 C229 C232 119.4(4) . . ?
C230 C229 C232 119.9(4) . . ?
C229 C230 C225 122.1(4) . . ?
F420 C231 F421 112.4(11) . . ?
F420 C231 F220 125.4(9) . . ?
F421 C231 F220 66.9(10) . . ?
F420 C231 F219 73.8(11) . . ?
F421 C231 F219 44.5(10) . . ?
F220 C231 F219 106.8(5) . . ?
F420 C231 F221 29.8(10) . . ?
F421 C231 F221 129.9(8) . . ?
F220 C231 F221 105.9(5) . . ?
F219 C231 F221 101.0(5) . . ?
F420 C231 F419 96.5(11) . . ?
F421 C231 F419 104.1(11) . . ?
F220 C231 F419 40.7(7) . . ?
F219 C231 F419 130.8(7) . . ?
F221 C231 F419 69.4(8) . . ?
F420 C231 C227 114.7(9) . . ?
F421 C231 C227 113.8(7) . . ?
F220 C231 C227 114.0(5) . . ?
F219 C231 C227 114.1(4) . . ?
F221 C231 C227 113.9(4) . . ?
F419 C231 C227 113.6(6) . . ?
F423 C232 F223 125.4(12) . . ?
F423 C232 F222 71.0(18) . . ?
F223 C232 F222 105.9(6) . . ?
F423 C232 F424 107.9(17) . . ?
F223 C232 F424 67.2(14) . . ?
F222 C232 F424 42.8(13) . . ?
F423 C232 F224 36.0(18) . . ?
F223 C232 F224 104.6(5) . . ?
F222 C232 F224 104.9(5) . . ?
F424 C232 F224 131.4(9) . . ?
F423 C232 F422 109.8(17) . . ?
F223 C232 F422 33.1(13) . . ?
F222 C232 F422 132.7(12) . . ?
F424 C232 F422 99.6(16) . . ?
F224 C232 F422 78.2(15) . . ?
F423 C232 C229 116.4(12) . . ?
F223 C232 C229 114.4(5) . . ?
F222 C232 C229 112.7(5) . . ?
F424 C232 C229 113.2(9) . . ?
F224 C232 C229 113.3(5) . . ?
F422 C232 C229 108.5(11) . . ?
C317 B2 C325 103.9(3) . . ?
C317 B2 C301 113.7(3) . . ?
C325 B2 C301 112.5(3) . . ?
C317 B2 C309 111.2(3) . . ?
C325 B2 C309 112.0(3) . . ?
C301 B2 C309 103.8(3) . . ?
C302 C301 C306 115.8(3) . . ?
C302 C301 B2 122.8(3) . . ?
C306 C301 B2 121.1(3) . . ?
C301 C302 C303 121.7(3) . . ?
C304 C303 C302 121.2(3) . . ?
C304 C303 C307 120.2(4) . . ?
C302 C303 C307 118.6(4) . . ?
C303 C304 C305 118.1(4) . . ?
C304 C305 C306 120.6(3) . . ?
C304 C305 C308 118.5(4) . . ?
C306 C305 C308 120.8(4) . . ?
C305 C306 C301 122.5(3) . . ?
F301 C307 F303 106.6(4) . . ?
F301 C307 F302 106.2(4) . . ?
F303 C307 F302 106.4(4) . . ?
F301 C307 C303 112.6(4) . . ?
F303 C307 C303 112.4(4) . . ?
F302 C307 C303 112.2(3) . . ?
F306 C308 F305 105.8(4) . . ?
F306 C308 F304 106.3(4) . . ?
F305 C308 F304 105.2(4) . . ?
F306 C308 C305 114.1(4) . . ?
F305 C308 C305 111.7(4) . . ?
F304 C308 C305 113.1(4) . . ?
C310 C309 C314 115.9(3) . . ?
C310 C309 B2 123.6(3) . . ?
C314 C309 B2 120.4(3) . . ?
C311 C310 C309 122.3(4) . . ?
C310 C311 C312 120.7(4) . . ?
C310 C311 C315 119.0(4) . . ?
C312 C311 C315 120.2(4) . . ?
C311 C312 C313 117.9(4) . . ?
C314 C313 C312 120.9(4) . . ?
C314 C313 C316 119.9(4) . . ?
C312 C313 C316 119.2(4) . . ?
C313 C314 C309 122.2(4) . . ?
F307 C315 F309 106.1(4) . . ?
F307 C315 F308 105.9(4) . . ?
F309 C315 F308 105.2(4) . . ?
F307 C315 C311 114.1(4) . . ?
F309 C315 C311 112.5(4) . . ?
F308 C315 C311 112.4(4) . . ?
F512 C316 F312 121.7(8) . . ?
F512 C316 F310 35.8(11) . . ?
F312 C316 F310 108.3(5) . . ?
F512 C316 F510 105.9(12) . . ?
F312 C316 F510 60.5(11) . . ?
F310 C316 F510 131.7(7) . . ?
F512 C316 F311 67.8(12) . . ?
F312 C316 F311 106.7(5) . . ?
F310 C316 F311 103.4(5) . . ?
F510 C316 F311 49.1(10) . . ?
F512 C316 F511 107.3(12) . . ?
F312 C316 F511 38.6(8) . . ?
F310 C316 F511 78.3(10) . . ?
F510 C316 F511 98.6(12) . . ?
F311 C316 F511 138.7(8) . . ?
F512 C316 C313 121.2(8) . . ?
F312 C316 C313 115.0(4) . . ?
F310 C316 C313 112.4(5) . . ?
F510 C316 C313 114.5(6) . . ?
F311 C316 C313 110.2(4) . . ?
F511 C316 C313 106.8(8) . . ?
C322 C317 C318 115.2(3) . . ?
C322 C317 B2 121.9(3) . . ?
C318 C317 B2 122.6(3) . . ?
C319 C318 C317 122.4(4) . . ?
C320 C319 C318 121.0(4) . . ?
C320 C319 C323 119.4(4) . . ?
C318 C319 C323 119.6(4) . . ?
C319 C320 C321 118.6(4) . . ?
C320 C321 C322 120.3(4) . . ?
C320 C321 C324 116.1(6) . . ?
C322 C321 C324 123.4(6) . . ?
C320 C321 C624 123.2(7) . . ?
C322 C321 C624 116.5(7) . . ?
C324 C321 C624 11.6(8) . . ?
C317 C322 C321 122.5(4) . . ?
F313 C323 F315 107.5(4) . . ?
F313 C323 F314 105.7(5) . . ?
F315 C323 F314 103.7(4) . . ?
F313 C323 C319 113.5(4) . . ?
F315 C323 C319 113.1(4) . . ?
F314 C323 C319 112.6(4) . . ?
F317 C324 F318 106.3(8) . . ?
F317 C324 F316 105.9(8) . . ?
F318 C324 F316 105.6(8) . . ?
F317 C324 C321 115.4(10) . . ?
F318 C324 C321 112.2(10) . . ?
F316 C324 C321 110.8(15) . . ?
F516 C624 F517 105.7(8) . . ?
F516 C624 F518 105.7(9) . . ?
F517 C624 F518 106.6(9) . . ?
F516 C624 C321 109.5(11) . . ?
F517 C624 C321 115.7(11) . . ?
F518 C624 C321 112.9(16) . . ?
C330 C325 C326 115.5(3) . . ?
C330 C325 B2 120.7(3) . . ?
C326 C325 B2 123.7(3) . . ?
C327 C326 C325 122.3(4) . . ?
C328 C327 C326 120.5(4) . . ?
C328 C327 C331 120.2(4) . . ?
C326 C327 C331 119.2(4) . . ?
C329 C328 C327 118.0(4) . . ?
C328 C329 C330 121.0(4) . . ?
C328 C329 C332 121.2(4) . . ?
C330 C329 C332 117.8(4) . . ?
C329 C330 C325 122.6(4) . . ?
F320 C331 F319 106.7(4) . . ?
F320 C331 F321 104.7(4) . . ?
F319 C331 F321 106.0(4) . . ?
F320 C331 C327 113.0(4) . . ?
F319 C331 C327 113.3(4) . . ?
F321 C331 C327 112.5(4) . . ?
F324 C332 F322 106.8(4) . . ?
F324 C332 F323 107.5(4) . . ?
F322 C332 F323 103.4(4) . . ?
F324 C332 C329 113.9(4) . . ?
F322 C332 C329 112.0(4) . . ?
F323 C332 C329 112.5(4) . . ?
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 P2 2.3564(12) . ?
Rh1 P1 2.3612(12) . ?
Rh1 P3 2.4508(14) . ?
P1 C1 1.864(5) . ?
P1 C7 1.865(5) . ?
P1 C4 1.883(5) . ?
P2 C13 1.853(5) . ?
P2 C10 1.860(5) . ?
P2 C16 1.870(5) . ?
P3 C22 1.858(5) . ?
P3 C19 1.865(5) . ?
P3 C25 1.867(5) . ?
C1 C2 1.533(6) . ?
C1 C3 1.541(7) . ?
C4 C5 1.521(7) . ?
C4 C6 1.521(7) . ?
C7 C9 1.516(7) . ?
C7 C8 1.546(7) . ?
C10 C11 1.519(7) . ?
C10 C12 1.528(7) . ?
C13 C15 1.537(7) . ?
C13 C14 1.542(8) . ?
C16 C17 1.526(7) . ?
C16 C18 1.529(7) . ?
C19 C21 1.532(8) . ?
C19 C20 1.535(7) . ?
C22 C24 1.516(8) . ?
C22 C23 1.535(7) . ?
C25 C26 1.506(7) . ?
C25 C27 1.540(8) . ?
Rh2 P12 2.3444(10) . ?
Rh2 P11 2.3557(10) . ?
Rh2 P13 2.4184(12) . ?
P11 C107 1.853(4) . ?
P11 C101 1.859(4) . ?
P11 C104 1.872(4) . ?
P12 C113 1.856(4) . ?
P12 C110 1.856(4) . ?
P12 C116 1.861(4) . ?
P13 C119 1.750(13) . ?
P13 C425 1.794(17) . ?
P13 C422 1.81(3) . ?
P13 C122 1.88(3) . ?
P13 C125 1.900(8) . ?
P13 C419 2.019(15) . ?
C101 C102 1.530(6) . ?
C101 C103 1.538(6) . ?
C104 C105 1.536(6) . ?
C104 C106 1.543(5) . ?
C107 C108 1.522(6) . ?
C107 C109 1.526(6) . ?
C110 C112 1.522(6) . ?
C110 C111 1.527(6) . ?
C113 C114 1.532(6) . ?
C113 C115 1.540(6) . ?
C116 C117 1.522(6) . ?
C116 C118 1.539(6) . ?
C119 C121 1.528(12) . ?
C119 C120 1.546(13) . ?
C419 C421 1.506(13) . ?
C419 C420 1.538(14) . ?
C122 C124 1.516(12) . ?
C122 C123 1.522(11) . ?
C422 C424 1.517(13) . ?
C422 C423 1.524(13) . ?
C125 C126 1.530(10) . ?
C125 C127 1.532(12) . ?
C425 C426 1.501(17) . ?
C425 C427 1.535(18) . ?
B1 C209 1.626(6) . ?
B1 C225 1.639(6) . ?
B1 C217 1.640(6) . ?
B1 C201 1.649(5) . ?
C201 C202 1.390(5) . ?
C201 C206 1.400(5) . ?
C202 C203 1.388(5) . ?
C203 C204 1.386(6) . ?
C203 C207 1.495(6) . ?
C204 C205 1.391(6) . ?
C205 C206 1.380(5) . ?
C205 C208 1.490(6) . ?
C207 F402 1.22(2) . ?
C207 F401 1.309(17) . ?
C207 F203 1.319(6) . ?
C207 F202 1.321(6) . ?
C207 F201 1.322(6) . ?
C207 F403 1.39(2) . ?
C208 F206 1.271(8) . ?
C208 F406 1.286(13) . ?
C208 F404 1.329(11) . ?
C208 F204 1.341(8) . ?
C208 F205 1.349(8) . ?
C208 F405 1.401(14) . ?
C209 C214 1.397(5) . ?
C209 C210 1.400(5) . ?
C210 C211 1.383(5) . ?
C211 C212 1.388(5) . ?
C211 C215 1.489(6) . ?
C212 C213 1.376(5) . ?
C213 C214 1.398(6) . ?
C213 C216 1.498(6) . ?
C215 F407 1.147(17) . ?
C215 F409 1.296(13) . ?
C215 F207 1.300(6) . ?
C215 F209 1.346(6) . ?
C215 F208 1.353(6) . ?
C215 F408 1.428(18) . ?
C216 F410 1.19(2) . ?
C216 F210 1.293(6) . ?
C216 F411 1.314(18) . ?
C216 F211 1.325(6) . ?
C216 F212 1.336(6) . ?
C216 F412 1.37(3) . ?
C217 C218 1.391(5) . ?
C217 C222 1.402(5) . ?
C218 C219 1.384(5) . ?
C219 C220 1.387(6) . ?
C219 C523 1.49(2) . ?
C219 C223 1.523(12) . ?
C220 C221 1.385(6) . ?
C221 C222 1.397(5) . ?
C221 C224 1.487(6) . ?
C223 F215 1.316(7) . ?
C223 F213 1.332(7) . ?
C223 F214 1.350(7) . ?
C523 F415 1.323(9) . ?
C523 F414 1.340(9) . ?
C523 F413 1.341(9) . ?
C224 F218 1.328(6) . ?
C224 F217 1.330(5) . ?
C224 F216 1.338(6) . ?
C225 C226 1.394(5) . ?
C225 C230 1.395(5) . ?
C226 C227 1.391(5) . ?
C227 C228 1.376(6) . ?
C227 C231 1.479(7) . ?
C228 C229 1.379(6) . ?
C229 C230 1.389(6) . ?
C229 C232 1.489(6) . ?
C231 F420 1.28(2) . ?
C231 F421 1.278(14) . ?
C231 F220 1.290(7) . ?
C231 F219 1.344(6) . ?
C231 F221 1.359(8) . ?
C231 F419 1.366(15) . ?
C232 F423 1.24(2) . ?
C232 F223 1.309(8) . ?
C232 F222 1.313(8) . ?
C232 F424 1.34(2) . ?
C232 F224 1.343(7) . ?
C232 F422 1.35(3) . ?
B2 C317 1.631(6) . ?
B2 C325 1.637(5) . ?
B2 C301 1.639(6) . ?
B2 C309 1.650(5) . ?
C301 C302 1.397(5) . ?
C301 C306 1.398(5) . ?
C302 C303 1.398(5) . ?
C303 C304 1.377(5) . ?
C303 C307 1.503(5) . ?
C304 C305 1.386(5) . ?
C305 C306 1.390(5) . ?
C305 C308 1.492(6) . ?
C307 F301 1.317(5) . ?
C307 F303 1.327(5) . ?
C307 F302 1.329(5) . ?
C308 F306 1.320(5) . ?
C308 F305 1.324(5) . ?
C308 F304 1.325(5) . ?
C309 C310 1.397(5) . ?
C309 C314 1.403(5) . ?
C310 C311 1.387(5) . ?
C311 C312 1.388(6) . ?
C311 C315 1.495(6) . ?
C312 C313 1.394(6) . ?
C313 C314 1.380(5) . ?
C313 C316 1.495(6) . ?
C315 F307 1.315(5) . ?
C315 F309 1.324(5) . ?
C315 F308 1.328(5) . ?
C316 F512 1.219(16) . ?
C316 F312 1.287(7) . ?
C316 F310 1.327(7) . ?
C316 F510 1.342(16) . ?
C316 F311 1.343(7) . ?
C316 F511 1.362(19) . ?
C317 C322 1.396(5) . ?
C317 C318 1.404(5) . ?
C318 C319 1.388(5) . ?
C319 C320 1.371(6) . ?
C319 C323 1.495(6) . ?
C320 C321 1.381(6) . ?
C321 C322 1.400(5) . ?
C321 C324 1.466(16) . ?
C321 C624 1.530(18) . ?
C323 F313 1.289(6) . ?
C323 F315 1.323(6) . ?
C323 F314 1.327(6) . ?
C324 F317 1.331(8) . ?
C324 F318 1.333(8) . ?
C324 F316 1.341(8) . ?
C624 F516 1.331(9) . ?
C624 F517 1.334(9) . ?
C624 F518 1.341(8) . ?
C325 C330 1.395(5) . ?
C325 C326 1.398(5) . ?
C326 C327 1.397(5) . ?
C327 C328 1.387(6) . ?
C327 C331 1.487(6) . ?
C328 C329 1.381(6) . ?
C329 C330 1.386(5) . ?
C329 C332 1.505(6) . ?
C331 F320 1.325(5) . ?
C331 F319 1.329(5) . ?
C331 F321 1.345(6) . ?
C332 F324 1.302(5) . ?
C332 F322 1.331(6) . ?
C332 F323 1.337(6) . ?
