#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:59:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179224 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314686.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_4314686
loop_
_publ_author_name
'Adrian B. Chaplin'
'Andrew S. Weller'
_publ_section_title
;
 Amine- and Dimeric Amino-Borane Complexes of the {Rh(PiPr3)2}+ Fragment
 and Their Relevance to the Transition-Metal-Mediated Dehydrocoupling of
 Amine-Boranes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1111
_journal_page_last               1121
_journal_paper_doi               10.1021/ic9020542
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C32 H12 B F24, C22 H48 N2 P2 Rh'
_chemical_formula_sum            'C54 H60 B F24 N2 P2 Rh'
_chemical_formula_weight         1368.70
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.5254(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.75950(10)
_cell_length_b                   29.7418(2)
_cell_length_c                   21.3100(2)
_cell_measurement_reflns_used    26452
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     12475.55(16)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46573
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.09
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5552
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.070
_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     1913
_refine_ls_number_reflns         25306
_refine_ls_number_restraints     1773
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0518
_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)+(0.0587P)²+6.1467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                15153
_reflns_number_total             25306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9020542_si_002_5.cif
_cod_data_source_block           009abc08
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z 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 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4314686
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.258330(15) 0.869392(10) 0.999561(14) 0.02997(10) Uani 1 1 d . . .
P1 P 0.23423(6) 0.80339(4) 1.04713(5) 0.0356(3) Uani 1 1 d . . .
P2 P 0.28360(5) 0.93563(3) 0.95342(5) 0.0328(2) Uani 1 1 d . . .
N1 N 0.16539(17) 0.87282(10) 0.93738(16) 0.0345(8) Uani 1 1 d . . .
N2 N 0.35135(18) 0.86595(11) 1.06134(16) 0.0378(8) Uani 1 1 d . . .
C1 C 0.1130(2) 0.87632(14) 0.8990(2) 0.0394(10) Uani 1 1 d . . .
C2 C 0.0476(2) 0.88162(17) 0.8486(2) 0.0573(13) Uani 1 1 d . . .
H2A H 0.0294 0.9116 0.8523 0.086 Uiso 1 1 calc R . .
H2B H 0.0162 0.8587 0.8545 0.086 Uiso 1 1 calc R . .
H2C H 0.0529 0.8782 0.8047 0.086 Uiso 1 1 calc R . .
C3 C 0.4041(2) 0.86364(15) 1.0997(2) 0.0447(11) Uani 1 1 d . . .
C4 C 0.4702(2) 0.85948(19) 1.1503(2) 0.0646(14) Uani 1 1 d . . .
H4A H 0.4679 0.8721 1.1920 0.097 Uiso 1 1 calc R . .
H4B H 0.5042 0.8759 1.1363 0.097 Uiso 1 1 calc R . .
H4C H 0.4829 0.8277 1.1566 0.097 Uiso 1 1 calc R . .
C5 C 0.1542(2) 0.77568(15) 0.9978(2) 0.0495(12) Uani 1 1 d . . .
H5 H 0.1197 0.8003 0.9857 0.059 Uiso 1 1 calc R . .
C6 C 0.1591(3) 0.75846(18) 0.9319(2) 0.0692(16) Uani 1 1 d . . .
H6A H 0.1874 0.7314 0.9396 0.104 Uiso 1 1 calc R . .
H6B H 0.1796 0.7817 0.9116 0.104 Uiso 1 1 calc R . .
H6C H 0.1136 0.7513 0.9022 0.104 Uiso 1 1 calc R . .
C7 C 0.1237(3) 0.74001(17) 1.0318(3) 0.0714(16) Uani 1 1 d . . .
H7A H 0.0780 0.7322 1.0030 0.107 Uiso 1 1 calc R . .
H7B H 0.1211 0.7519 1.0738 0.107 Uiso 1 1 calc R . .
H7C H 0.1525 0.7131 1.0403 0.107 Uiso 1 1 calc R . .
C8 C 0.2216(2) 0.81353(14) 1.12775(19) 0.0416(10) Uani 1 1 d . . .
H8 H 0.2114 0.7841 1.1452 0.050 Uiso 1 1 calc R . .
C9 C 0.1609(3) 0.84468(18) 1.1188(2) 0.0636(14) Uani 1 1 d . . .
H9A H 0.1553 0.8507 1.1620 0.095 Uiso 1 1 calc R . .
H9B H 0.1197 0.8303 1.0898 0.095 Uiso 1 1 calc R . .
H9C H 0.1687 0.8731 1.0990 0.095 Uiso 1 1 calc R . .
C10 C 0.2844(2) 0.83368(16) 1.1786(2) 0.0541(13) Uani 1 1 d . . .
H10A H 0.2961 0.8621 1.1617 0.081 Uiso 1 1 calc R . .
H10B H 0.3225 0.8127 1.1866 0.081 Uiso 1 1 calc R . .
H10C H 0.2748 0.8392 1.2201 0.081 Uiso 1 1 calc R . .
C11 C 0.3054(3) 0.76270(15) 1.0659(2) 0.0532(12) Uani 1 1 d . . .
H11 H 0.3428 0.7777 1.1013 0.064 Uiso 1 1 calc R . .
C12 C 0.3337(3) 0.75695(18) 1.0087(3) 0.0736(16) Uani 1 1 d . . .
H12A H 0.3756 0.7392 1.0235 0.110 Uiso 1 1 calc R . .
H12B H 0.3436 0.7866 0.9938 0.110 Uiso 1 1 calc R . .
H12C H 0.3003 0.7414 0.9721 0.110 Uiso 1 1 calc R . .
C13 C 0.2959(3) 0.71770(17) 1.0958(3) 0.0833(18) Uani 1 1 d . . .
H13A H 0.2623 0.6997 1.0626 0.125 Uiso 1 1 calc R . .
H13B H 0.2799 0.7228 1.1339 0.125 Uiso 1 1 calc R . .
H13C H 0.3393 0.7016 1.1103 0.125 Uiso 1 1 calc R . .
C14 C 0.3619(2) 0.96339(16) 1.0069(2) 0.0504(12) Uani 1 1 d . . .
H14 H 0.3966 0.9389 1.0205 0.061 Uiso 1 1 calc R . .
C15 C 0.3528(3) 0.98009(19) 1.0710(2) 0.0774(17) Uani 1 1 d . . .
H15A H 0.3975 0.9852 1.1039 0.116 Uiso 1 1 calc R . .
H15B H 0.3280 0.9575 1.0877 0.116 Uiso 1 1 calc R . .
H15C H 0.3272 1.0083 1.0627 0.116 Uiso 1 1 calc R . .
C16 C 0.3941(3) 0.99934(19) 0.9747(3) 0.0784(17) Uani 1 1 d . . .
H16A H 0.3639 1.0255 0.9629 0.118 Uiso 1 1 calc R . .
H16B H 0.4010 0.9870 0.9347 0.118 Uiso 1 1 calc R . .
H16C H 0.4380 1.0085 1.0059 0.118 Uiso 1 1 calc R . .
C17 C 0.3006(2) 0.92606(14) 0.87461(19) 0.0392(10) Uani 1 1 d . . .
H17 H 0.3104 0.9557 0.8575 0.047 Uiso 1 1 calc R . .
C18 C 0.3628(3) 0.89574(19) 0.8858(2) 0.0671(15) Uani 1 1 d . . .
H18A H 0.3544 0.8668 0.9038 0.101 Uiso 1 1 calc R . .
H18B H 0.4025 0.9102 0.9172 0.101 Uiso 1 1 calc R . .
H18C H 0.3713 0.8909 0.8437 0.101 Uiso 1 1 calc R . .
C19 C 0.2399(2) 0.90489(16) 0.8226(2) 0.0524(12) Uani 1 1 d . . .
H19A H 0.2513 0.8995 0.7820 0.079 Uiso 1 1 calc R . .
H19B H 0.2009 0.9253 0.8131 0.079 Uiso 1 1 calc R . .
H19C H 0.2285 0.8763 0.8393 0.079 Uiso 1 1 calc R . .
C20 C 0.2123(2) 0.97625(14) 0.9306(2) 0.0470(11) Uani 1 1 d . . .
H20 H 0.1764 0.9616 0.8934 0.056 Uiso 1 1 calc R . .
C21 C 0.1799(3) 0.98259(18) 0.9848(3) 0.0711(16) Uani 1 1 d . . .
H21A H 0.2115 0.9987 1.0222 0.107 Uiso 1 1 calc R . .
H21B H 0.1694 0.9531 0.9998 0.107 Uiso 1 1 calc R . .
H21C H 0.1379 1.0001 0.9675 0.107 Uiso 1 1 calc R . .
C22 C 0.2248(3) 1.02180(15) 0.9028(3) 0.0655(15) Uani 1 1 d . . .
H22A H 0.1816 1.0378 0.8849 0.098 Uiso 1 1 calc R . .
H22B H 0.2450 1.0170 0.8675 0.098 Uiso 1 1 calc R . .
H22C H 0.2559 1.0397 0.9383 0.098 Uiso 1 1 calc R . .
Rh2 Rh 0.241399(15) 0.123471(10) 0.498747(14) 0.02885(9) Uani 1 1 d . A .
P11 P 0.21031(5) 0.07476(4) 0.40812(5) 0.0365(3) Uani 1 1 d D . .
P12 P 0.27047(5) 0.17074(3) 0.59087(5) 0.0335(3) Uani 1 1 d D . .
N11 N 0.31033(17) 0.07927(11) 0.54620(15) 0.0340(8) Uani 1 1 d . . .
N12 N 0.17300(18) 0.16785(12) 0.45204(15) 0.0416(9) Uani 1 1 d . . .
C101 C 0.3525(2) 0.05456(14) 0.5709(2) 0.0393(10) Uani 1 1 d U A .
C102 C 0.4083(2) 0.02350(16) 0.5997(2) 0.0609(14) Uani 1 1 d U . .
H10D H 0.3935 0.0002 0.6247 0.091 Uiso 1 1 calc R A .
H10E H 0.4468 0.0399 0.6296 0.091 Uiso 1 1 calc R . .
H10F H 0.4221 0.0094 0.5644 0.091 Uiso 1 1 calc R . .
C103 C 0.1323(3) 0.19349(16) 0.4277(2) 0.0539(13) Uani 1 1 d U A .
C104 C 0.0786(3) 0.2265(2) 0.3982(3) 0.0874(19) Uani 1 1 d U . .
H10G H 0.0655 0.2415 0.4333 0.131 Uiso 1 1 calc R A .
H10H H 0.0390 0.2111 0.3681 0.131 Uiso 1 1 calc R . .
H10I H 0.0954 0.2489 0.3735 0.131 Uiso 1 1 calc R . .
C105 C 0.1960(4) 0.01753(17) 0.4353(3) 0.0506(17) Uani 0.788(15) 1 d PDU A 1
H105 H 0.2421 0.0075 0.4633 0.061 Uiso 0.788(15) 1 calc PR A 1
C106 C 0.1542(4) 0.0168(3) 0.4827(4) 0.064(2) Uani 0.788(15) 1 d PDU A 1
H10J H 0.1059 0.0204 0.4576 0.096 Uiso 0.788(15) 1 calc PR A 1
H10K H 0.1687 0.0415 0.5146 0.096 Uiso 0.788(15) 1 calc PR A 1
H10L H 0.1610 -0.0119 0.5065 0.096 Uiso 0.788(15) 1 calc PR A 1
C107 C 0.1726(5) -0.0195(3) 0.3831(4) 0.070(2) Uani 0.788(15) 1 d PDU A 1
H10M H 0.1769 -0.0488 0.4050 0.104 Uiso 0.788(15) 1 calc PR A 1
H10N H 0.2009 -0.0189 0.3540 0.104 Uiso 0.788(15) 1 calc PR A 1
H10O H 0.1250 -0.0144 0.3568 0.104 Uiso 0.788(15) 1 calc PR A 1
C305 C 0.2124(12) 0.0136(3) 0.4241(11) 0.053(4) Uani 0.212(15) 1 d PDU A 2
H305 H 0.2601 0.0055 0.4505 0.064 Uiso 0.212(15) 1 calc PR A 2
C306 C 0.1684(16) 0.0058(11) 0.4676(14) 0.060(5) Uani 0.212(15) 1 d PDU A 2
H30A H 0.1239 0.0198 0.4473 0.090 Uiso 0.212(15) 1 calc PR A 2
H30B H 0.1902 0.0192 0.5113 0.090 Uiso 0.212(15) 1 calc PR A 2
H30C H 0.1626 -0.0265 0.4724 0.090 Uiso 0.212(15) 1 calc PR A 2
C307 C 0.1922(18) -0.0154(12) 0.3615(14) 0.069(6) Uani 0.212(15) 1 d PDU A 2
H30D H 0.2056 -0.0466 0.3733 0.103 Uiso 0.212(15) 1 calc PR A 2
H30E H 0.2150 -0.0042 0.3308 0.103 Uiso 0.212(15) 1 calc PR A 2
H30F H 0.1428 -0.0139 0.3402 0.103 Uiso 0.212(15) 1 calc PR A 2
C108 C 0.2753(3) 0.0678(3) 0.3662(3) 0.0462(16) Uani 0.788(15) 1 d PDU A 1
H108 H 0.2566 0.0472 0.3276 0.055 Uiso 0.788(15) 1 calc PR A 1
C109 C 0.3415(3) 0.0481(4) 0.4105(4) 0.060(2) Uani 0.788(15) 1 d PDU A 1
H10P H 0.3737 0.0455 0.3856 0.089 Uiso 0.788(15) 1 calc PR A 1
H10Q H 0.3330 0.0183 0.4257 0.089 Uiso 0.788(15) 1 calc PR A 1
H10R H 0.3605 0.0678 0.4488 0.089 Uiso 0.788(15) 1 calc PR A 1
C110 C 0.2873(4) 0.1139(3) 0.3399(4) 0.060(2) Uani 0.788(15) 1 d PDU A 1
H11A H 0.3024 0.1352 0.3768 0.090 Uiso 0.788(15) 1 calc PR A 1
H11B H 0.2450 0.1247 0.3079 0.090 Uiso 0.788(15) 1 calc PR A 1
H11C H 0.3223 0.1112 0.3182 0.090 Uiso 0.788(15) 1 calc PR A 1
C308 C 0.2692(8) 0.0838(8) 0.3594(10) 0.047(4) Uani 0.212(15) 1 d PDU A 2
H308 H 0.2528 0.0640 0.3195 0.057 Uiso 0.212(15) 1 calc PR A 2
C309 C 0.3411(10) 0.0686(10) 0.3969(15) 0.049(5) Uani 0.212(15) 1 d PDU A 2
H30G H 0.3679 0.0672 0.3665 0.074 Uiso 0.212(15) 1 calc PR A 2
H30H H 0.3396 0.0387 0.4159 0.074 Uiso 0.212(15) 1 calc PR A 2
H30I H 0.3620 0.0900 0.4325 0.074 Uiso 0.212(15) 1 calc PR A 2
C310 C 0.2688(15) 0.1322(9) 0.3334(14) 0.056(5) Uani 0.212(15) 1 d PDU A 2
H31A H 0.2954 0.1517 0.3694 0.083 Uiso 0.212(15) 1 calc PR A 2
H31B H 0.2220 0.1432 0.3167 0.083 Uiso 0.212(15) 1 calc PR A 2
H31C H 0.2889 0.1325 0.2975 0.083 Uiso 0.212(15) 1 calc PR A 2
C111 C 0.1337(3) 0.0922(2) 0.3408(3) 0.0434(15) Uani 0.788(15) 1 d PDU A 1
H111 H 0.1412 0.1249 0.3345 0.052 Uiso 0.788(15) 1 calc PR A 1
C112 C 0.0697(3) 0.0911(3) 0.3606(4) 0.059(2) Uani 0.788(15) 1 d PDU A 1
H11D H 0.0354 0.1110 0.3314 0.088 Uiso 0.788(15) 1 calc PR A 1
H11E H 0.0802 0.1013 0.4065 0.088 Uiso 0.788(15) 1 calc PR A 1
H11F H 0.0520 0.0603 0.3567 0.088 Uiso 0.788(15) 1 calc PR A 1
C113 C 0.1218(5) 0.0716(3) 0.2717(4) 0.061(2) Uani 0.788(15) 1 d PDU A 1
H11G H 0.1130 0.0393 0.2733 0.092 Uiso 0.788(15) 1 calc PR A 1
H11H H 0.1622 0.0762 0.2581 0.092 Uiso 0.788(15) 1 calc PR A 1
H11I H 0.0826 0.0861 0.2398 0.092 Uiso 0.788(15) 1 calc PR A 1
C311 C 0.1247(5) 0.0869(8) 0.3502(9) 0.051(4) Uani 0.212(15) 1 d PDU A 2
H311 H 0.1255 0.1193 0.3378 0.061 Uiso 0.212(15) 1 calc PR A 2
C312 C 0.0698(13) 0.0833(12) 0.3832(15) 0.052(6) Uani 0.212(15) 1 d PDU A 2
H31D H 0.0252 0.0884 0.3503 0.077 Uiso 0.212(15) 1 calc PR A 2
H31E H 0.0779 0.1058 0.4184 0.077 Uiso 0.212(15) 1 calc PR A 2
H31F H 0.0710 0.0532 0.4023 0.077 Uiso 0.212(15) 1 calc PR A 2
C313 C 0.1060(16) 0.0607(11) 0.2846(13) 0.052(5) Uani 0.212(15) 1 d PDU A 2
H31G H 0.0879 0.0312 0.2905 0.077 Uiso 0.212(15) 1 calc PR A 2
H31H H 0.1467 0.0568 0.2712 0.077 Uiso 0.212(15) 1 calc PR A 2
H31I H 0.0717 0.0775 0.2503 0.077 Uiso 0.212(15) 1 calc PR A 2
C114 C 0.2581(5) 0.2309(2) 0.5713(5) 0.057(2) Uani 0.593(13) 1 d PDU A 1
H114 H 0.2081 0.2369 0.5549 0.069 Uiso 0.593(13) 1 calc PR A 1
C115 C 0.2874(7) 0.2443(4) 0.5167(5) 0.078(3) Uani 0.593(13) 1 d PDU A 1
H11J H 0.2824 0.2768 0.5093 0.116 Uiso 0.593(13) 1 calc PR A 1
H11K H 0.2628 0.2285 0.4757 0.116 Uiso 0.593(13) 1 calc PR A 1
H11L H 0.3356 0.2363 0.5300 0.116 Uiso 0.593(13) 1 calc PR A 1
C116 C 0.2908(7) 0.2640(5) 0.6301(6) 0.086(3) Uani 0.593(13) 1 d PDU A 1
H11M H 0.3397 0.2582 0.6481 0.130 Uiso 0.593(13) 1 calc PR A 1
H11N H 0.2698 0.2594 0.6648 0.130 Uiso 0.593(13) 1 calc PR A 1
H11O H 0.2832 0.2951 0.6141 0.130 Uiso 0.593(13) 1 calc PR A 1
C314 C 0.2729(8) 0.2308(3) 0.5713(8) 0.066(3) Uani 0.407(13) 1 d PDU A 2
H314 H 0.2279 0.2337 0.5360 0.079 Uiso 0.407(13) 1 calc PR A 2
C315 C 0.3185(9) 0.2449(6) 0.5327(8) 0.074(4) Uani 0.407(13) 1 d PDU A 2
H31J H 0.3131 0.2772 0.5234 0.111 Uiso 0.407(13) 1 calc PR A 2
H31K H 0.3066 0.2282 0.4910 0.111 Uiso 0.407(13) 1 calc PR A 2
H31L H 0.3659 0.2386 0.5586 0.111 Uiso 0.407(13) 1 calc PR A 2
C316 C 0.2613(9) 0.2626(7) 0.6238(8) 0.077(4) Uani 0.407(13) 1 d PDU A 2
H31M H 0.3041 0.2668 0.6597 0.115 Uiso 0.407(13) 1 calc PR A 2
H31N H 0.2274 0.2495 0.6415 0.115 Uiso 0.407(13) 1 calc PR A 2
H31O H 0.2450 0.2918 0.6034 0.115 Uiso 0.407(13) 1 calc PR A 2
C117 C 0.2196(4) 0.1579(3) 0.6455(4) 0.046(2) Uani 0.593(13) 1 d PDU A 1
H117 H 0.2351 0.1780 0.6851 0.055 Uiso 0.593(13) 1 calc PR A 1
C118 C 0.1441(4) 0.1665(4) 0.6108(5) 0.051(2) Uani 0.593(13) 1 d PDU A 1
H11P H 0.1286 0.1483 0.5704 0.077 Uiso 0.593(13) 1 calc PR A 1
H11Q H 0.1371 0.1984 0.5992 0.077 Uiso 0.593(13) 1 calc PR A 1
H11R H 0.1183 0.1583 0.6404 0.077 Uiso 0.593(13) 1 calc PR A 1
C119 C 0.2314(6) 0.1091(3) 0.6694(5) 0.059(3) Uani 0.593(13) 1 d PDU A 1
H11S H 0.2052 0.1029 0.6995 0.088 Uiso 0.593(13) 1 calc PR A 1
H11T H 0.2798 0.1043 0.6927 0.088 Uiso 0.593(13) 1 calc PR A 1
H11U H 0.2165 0.0888 0.6313 0.088 Uiso 0.593(13) 1 calc PR A 1
C317 C 0.2048(5) 0.1681(4) 0.6339(7) 0.049(3) Uani 0.407(13) 1 d PDU A 2
H317 H 0.2204 0.1883 0.6734 0.059 Uiso 0.407(13) 1 calc PR A 2
C318 C 0.1373(6) 0.1861(5) 0.5899(7) 0.055(4) Uani 0.407(13) 1 d PDU A 2
H31P H 0.1174 0.1649 0.5537 0.083 Uiso 0.407(13) 1 calc PR A 2
H31Q H 0.1444 0.2152 0.5715 0.083 Uiso 0.407(13) 1 calc PR A 2
H31R H 0.1064 0.1899 0.6160 0.083 Uiso 0.407(13) 1 calc PR A 2
C319 C 0.2003(9) 0.1207(4) 0.6593(8) 0.062(4) Uani 0.407(13) 1 d PDU A 2
H31S H 0.1635 0.1193 0.6788 0.092 Uiso 0.407(13) 1 calc PR A 2
H31T H 0.2434 0.1129 0.6929 0.092 Uiso 0.407(13) 1 calc PR A 2
H31U H 0.1911 0.0993 0.6224 0.092 Uiso 0.407(13) 1 calc PR A 2
C120 C 0.3596(3) 0.1630(4) 0.6420(4) 0.048(2) Uani 0.593(13) 1 d PDU A 1
H120 H 0.3639 0.1304 0.6542 0.057 Uiso 0.593(13) 1 calc PR A 1
C121 C 0.4092(5) 0.1706(4) 0.6033(6) 0.061(3) Uani 0.593(13) 1 d PDU A 1
H12D H 0.4128 0.2029 0.5958 0.092 Uiso 0.593(13) 1 calc PR A 1
H12E H 0.3926 0.1551 0.5606 0.092 Uiso 0.593(13) 1 calc PR A 1
H12F H 0.4540 0.1588 0.6286 0.092 Uiso 0.593(13) 1 calc PR A 1
C122 C 0.3833(5) 0.1885(4) 0.7084(5) 0.059(3) Uani 0.593(13) 1 d PDU A 1
H12G H 0.4253 0.1749 0.7372 0.088 Uiso 0.593(13) 1 calc PR A 1
H12H H 0.3480 0.1868 0.7298 0.088 Uiso 0.593(13) 1 calc PR A 1
H12I H 0.3917 0.2201 0.7003 0.088 Uiso 0.593(13) 1 calc PR A 1
C320 C 0.3504(4) 0.1576(5) 0.6567(5) 0.046(3) Uani 0.407(13) 1 d PDU A 2
H320 H 0.3462 0.1246 0.6632 0.055 Uiso 0.407(13) 1 calc PR A 2
C321 C 0.4127(6) 0.1603(6) 0.6346(8) 0.063(4) Uani 0.407(13) 1 d PDU A 2
H32A H 0.4212 0.1917 0.6257 0.095 Uiso 0.407(13) 1 calc PR A 2
H32B H 0.4053 0.1425 0.5942 0.095 Uiso 0.407(13) 1 calc PR A 2
H32C H 0.4521 0.1484 0.6695 0.095 Uiso 0.407(13) 1 calc PR A 2
C322 C 0.3628(8) 0.1764(5) 0.7267(6) 0.055(4) Uani 0.407(13) 1 d PDU A 2
H32D H 0.4046 0.1634 0.7568 0.083 Uiso 0.407(13) 1 calc PR A 2
H32E H 0.3244 0.1686 0.7420 0.083 Uiso 0.407(13) 1 calc PR A 2
H32F H 0.3673 0.2092 0.7260 0.083 Uiso 0.407(13) 1 calc PR A 2
B200 B 0.4890(2) 0.39719(15) 0.7537(2) 0.0288(10) Uani 1 1 d . . .
C201 C 0.49311(19) 0.36158(13) 0.69704(19) 0.0318(9) Uani 1 1 d . . .
C202 C 0.52727(19) 0.32070(14) 0.7111(2) 0.0393(10) Uani 1 1 d . . .
H202 H 0.5457 0.3115 0.7560 0.047 Uiso 1 1 calc R . .
C203 C 0.5353(2) 0.29285(14) 0.6615(3) 0.0461(11) Uani 1 1 d . . .
C204 C 0.5099(2) 0.30510(16) 0.5960(3) 0.0530(13) Uani 1 1 d . . .
H204 H 0.5153 0.2860 0.5622 0.064 Uiso 1 1 calc R . .
C205 C 0.4760(2) 0.34609(14) 0.5801(2) 0.0439(11) Uani 1 1 d D B .
C206 C 0.4686(2) 0.37310(13) 0.6298(2) 0.0370(10) Uani 1 1 d . . .
H206 H 0.4457 0.4010 0.6179 0.044 Uiso 1 1 calc R . .
C207 C 0.5748(3) 0.24966(19) 0.6816(3) 0.0706(16) Uani 1 1 d . . .
F1 F 0.56507(18) 0.22125(11) 0.6314(2) 0.1086(13) Uani 1 1 d U . .
F2 F 0.64058(16) 0.25683(11) 0.7071(2) 0.1033(12) Uani 1 1 d U . .
F3 F 0.55717(17) 0.22724(10) 0.7272(2) 0.0939(11) Uani 1 1 d U . .
C208 C 0.4494(2) 0.36110(17) 0.5102(2) 0.0655(15) Uani 1 1 d D . .
F4 F 0.4419(5) 0.33216(18) 0.4636(2) 0.100(3) Uani 0.639(10) 1 d PDU B 1
F5 F 0.4825(3) 0.39674(19) 0.4979(3) 0.0629(19) Uani 0.639(10) 1 d PDU B 1
F6 F 0.3837(2) 0.3796(3) 0.4947(2) 0.076(2) Uani 0.639(10) 1 d PDU B 1
F104 F 0.4584(7) 0.4026(2) 0.4997(5) 0.080(4) Uani 0.361(10) 1 d PDU B 2
F105 F 0.3897(4) 0.3460(5) 0.4820(4) 0.097(4) Uani 0.361(10) 1 d PDU B 2
F106 F 0.4898(6) 0.3384(3) 0.4784(4) 0.085(4) Uani 0.361(10) 1 d PDU B 2
C209 C 0.55665(19) 0.42880(13) 0.76547(18) 0.0311(9) Uani 1 1 d . . .
C210 C 0.61991(19) 0.41514(14) 0.80846(18) 0.0351(9) Uani 1 1 d . . .
H210 H 0.6228 0.3877 0.8321 0.042 Uiso 1 1 calc R . .
C211 C 0.6784(2) 0.44033(15) 0.81764(19) 0.0380(10) Uani 1 1 d . . .
C212 C 0.6768(2) 0.47990(14) 0.7836(2) 0.0394(10) Uani 1 1 d . . .
H212 H 0.7169 0.4972 0.7901 0.047 Uiso 1 1 calc R . .
C213 C 0.6151(2) 0.49402(13) 0.73942(19) 0.0359(10) Uani 1 1 d . . .
C214 C 0.5564(2) 0.46859(13) 0.73097(19) 0.0335(9) Uani 1 1 d . . .
H214 H 0.5148 0.4788 0.7006 0.040 Uiso 1 1 calc R . .
C215 C 0.7429(2) 0.4238(2) 0.8671(2) 0.0605(14) Uani 1 1 d . . .
F7 F 0.79498(15) 0.44952(14) 0.87309(17) 0.1092(13) Uani 1 1 d U . .
F8 F 0.7603(2) 0.38328(15) 0.8529(2) 0.1185(15) Uani 1 1 d U . .
F9 F 0.73742(15) 0.42016(15) 0.92629(14) 0.1049(13) Uani 1 1 d U . .
C216 C 0.6101(3) 0.53796(15) 0.7058(2) 0.0493(12) Uani 1 1 d . . .
F10 F 0.66668(16) 0.55020(9) 0.69395(16) 0.0791(9) Uani 1 1 d U . .
F11 F 0.59590(15) 0.57139(8) 0.74263(13) 0.0631(8) Uani 1 1 d U . .
F12 F 0.55984(16) 0.54026(9) 0.64795(13) 0.0650(8) Uani 1 1 d U . .
C217 C 0.48954(19) 0.37383(12) 0.82382(19) 0.0307(9) Uani 1 1 d . . .
C218 C 0.4582(2) 0.33267(13) 0.8265(2) 0.0365(10) Uani 1 1 d . . .
H218 H 0.4396 0.3160 0.7869 0.044 Uiso 1 1 calc R . .
C219 C 0.4535(2) 0.31539(14) 0.8855(2) 0.0443(11) Uani 1 1 d . . .
C220 C 0.4803(2) 0.33830(14) 0.9446(2) 0.0447(11) Uani 1 1 d . . .
H220 H 0.4777 0.3262 0.9849 0.054 Uiso 1 1 calc R . .
C221 C 0.5108(2) 0.37908(13) 0.9431(2) 0.0369(10) Uani 1 1 d D C .
C222 C 0.51497(19) 0.39649(13) 0.88378(18) 0.0333(9) Uani 1 1 d . . .
H222 H 0.5360 0.4249 0.8843 0.040 Uiso 1 1 calc R . .
C223 C 0.4193(4) 0.27155(19) 0.8833(3) 0.0756(17) Uani 1 1 d . . .
F13 F 0.4100(2) 0.26025(11) 0.93967(17) 0.1108(14) Uani 1 1 d U . .
F14 F 0.3574(3) 0.27016(13) 0.8372(3) 0.1425(18) Uani 1 1 d U . .
F15 F 0.4482(2) 0.23817(11) 0.8647(2) 0.1174(14) Uani 1 1 d U . .
C224 C 0.5396(2) 0.40591(15) 1.0049(2) 0.0499(12) Uani 1 1 d D . .
F16 F 0.5213(7) 0.3924(3) 1.0555(3) 0.099(3) Uani 0.614(19) 1 d PDU C 1
F17 F 0.5182(4) 0.44920(17) 0.9963(3) 0.065(2) Uani 0.614(19) 1 d PDU C 1
F18 F 0.6062(3) 0.4087(4) 1.0246(5) 0.084(3) Uani 0.614(19) 1 d PDU C 1
F116 F 0.5992(5) 0.4251(5) 1.0095(5) 0.068(4) Uani 0.386(19) 1 d PDU C 2
F117 F 0.5562(8) 0.3794(3) 1.0592(3) 0.078(4) Uani 0.386(19) 1 d PDU C 2
F118 F 0.5009(6) 0.4375(5) 1.0145(7) 0.100(5) Uani 0.386(19) 1 d PDU C 2
C225 C 0.41817(19) 0.42609(12) 0.73094(18) 0.0299(9) Uani 1 1 d . . .
C226 C 0.35750(19) 0.40783(13) 0.69048(18) 0.0308(9) Uani 1 1 d . . .
H226 H 0.3579 0.3783 0.6736 0.037 Uiso 1 1 calc R . .
C227 C 0.29645(19) 0.43101(12) 0.67377(18) 0.0332(9) Uani 1 1 d D D .
C228 C 0.2931(2) 0.47390(13) 0.6978(2) 0.0386(10) Uani 1 1 d . . .
H228 H 0.2513 0.4898 0.6865 0.046 Uiso 1 1 calc R . .
C229 C 0.3524(2) 0.49286(13) 0.73853(19) 0.0364(10) Uani 1 1 d D E .
C230 C 0.4134(2) 0.46924(13) 0.75480(18) 0.0342(9) Uani 1 1 d . . .
H230 H 0.4533 0.4830 0.7832 0.041 Uiso 1 1 calc R . .
C231 C 0.2341(2) 0.40891(13) 0.6300(2) 0.0432(11) Uani 1 1 d D . .
F19 F 0.18084(17) 0.43492(12) 0.6094(3) 0.0799(17) Uani 0.806(7) 1 d PDU D 1
F20 F 0.2432(2) 0.39507(19) 0.57226(18) 0.0847(16) Uani 0.806(7) 1 d PDU D 1
F21 F 0.2185(2) 0.37196(12) 0.6539(2) 0.0665(15) Uani 0.806(7) 1 d PDU D 1
F119 F 0.2369(7) 0.3655(2) 0.6257(9) 0.071(5) Uani 0.194(7) 1 d PDU D 2
F120 F 0.1823(5) 0.4149(6) 0.6569(7) 0.070(5) Uani 0.194(7) 1 d PDU D 2
F121 F 0.2091(8) 0.4251(5) 0.5713(5) 0.075(5) Uani 0.194(7) 1 d PDU D 2
C232 C 0.3530(2) 0.53952(15) 0.7645(2) 0.0503(12) Uani 1 1 d D . .
F22 F 0.2936(4) 0.5602(3) 0.7383(8) 0.070(3) Uani 0.51(3) 1 d PDU E 1
F23 F 0.3996(8) 0.5656(3) 0.7514(10) 0.074(3) Uani 0.51(3) 1 d PDU E 1
F24 F 0.3665(11) 0.5407(3) 0.8295(3) 0.077(3) Uani 0.51(3) 1 d PDU E 1
F122 F 0.3935(9) 0.5434(3) 0.8267(4) 0.071(3) Uani 0.49(3) 1 d PDU E 2
F123 F 0.2922(4) 0.5541(4) 0.7624(11) 0.092(4) Uani 0.49(3) 1 d PDU E 2
F124 F 0.3765(10) 0.5692(2) 0.7299(6) 0.070(3) Uani 0.49(3) 1 d PDU E 2
B500 B 1.0043(2) 0.85685(15) 0.2446(2) 0.0266(10) Uani 1 1 d . . .
C501 C 0.93779(18) 0.82478(12) 0.23341(17) 0.0260(8) Uani 1 1 d . . .
C502 C 0.87377(18) 0.83995(12) 0.19322(18) 0.0292(9) Uani 1 1 d . . .
H502 H 0.8709 0.8681 0.1714 0.035 Uiso 1 1 calc R . .
C503 C 0.81499(19) 0.81556(12) 0.18428(18) 0.0320(9) Uani 1 1 d D F .
C504 C 0.8165(2) 0.77419(13) 0.21457(19) 0.0361(10) Uani 1 1 d . . .
H504 H 0.7763 0.7569 0.2076 0.043 Uiso 1 1 calc R . .
C505 C 0.8787(2) 0.75887(13) 0.25543(19) 0.0356(10) Uani 1 1 d . . .
C506 C 0.9377(2) 0.78392(13) 0.26518(18) 0.0310(9) Uani 1 1 d . . .
H506 H 0.9793 0.7728 0.2945 0.037 Uiso 1 1 calc R . .
C507 C 0.7492(2) 0.83431(13) 0.1406(2) 0.0455(11) Uani 1 1 d D . .
F301 F 0.7542(2) 0.8456(2) 0.08043(19) 0.0754(17) Uani 0.722(7) 1 d PDU F 1
F302 F 0.7340(3) 0.87280(17) 0.1618(3) 0.084(2) Uani 0.722(7) 1 d PDU F 1
F303 F 0.6984(2) 0.80723(17) 0.1268(3) 0.092(2) Uani 0.722(7) 1 d PDU F 1
F401 F 0.7011(4) 0.8297(5) 0.1720(5) 0.066(4) Uani 0.278(7) 1 d PDU F 2
F402 F 0.7237(6) 0.8112(4) 0.0870(5) 0.090(5) Uani 0.278(7) 1 d PDU F 2
F403 F 0.7478(5) 0.8760(3) 0.1270(7) 0.070(4) Uani 0.278(7) 1 d PDU F 2
C508 C 0.8842(3) 0.71425(16) 0.2875(3) 0.0530(13) Uani 1 1 d . . .
F304 F 0.82545(18) 0.69425(12) 0.2789(2) 0.1194(15) Uani 1 1 d U . .
F305 F 0.91638(19) 0.68445(10) 0.26108(17) 0.0906(10) Uani 1 1 d U . .
F306 F 0.9183(2) 0.71438(10) 0.34981(16) 0.1083(14) Uani 1 1 d U . .
C509 C 0.99742(18) 0.89419(12) 0.29821(17) 0.0270(8) Uani 1 1 d . . .
C510 C 0.96068(18) 0.93390(13) 0.27885(19) 0.0308(9) Uani 1 1 d . . .
H510 H 0.9433 0.9406 0.2329 0.037 Uiso 1 1 calc R . .
C511 C 0.94832(19) 0.96404(13) 0.32306(19) 0.0337(9) Uani 1 1 d . . .
C512 C 0.9724(2) 0.95535(14) 0.3901(2) 0.0394(10) Uani 1 1 d . . .
H512 H 0.9641 0.9758 0.4209 0.047 Uiso 1 1 calc R . .
C513 C 1.00878(19) 0.91619(13) 0.41138(18) 0.0348(9) Uani 1 1 d D G .
C514 C 1.02079(19) 0.88645(13) 0.36660(18) 0.0318(9) Uani 1 1 d . . .
H514 H 1.0458 0.8598 0.3827 0.038 Uiso 1 1 calc R . .
C515 C 0.9069(2) 1.00505(15) 0.2970(2) 0.0437(11) Uani 1 1 d . . .
F307 F 0.91445(13) 1.03722(9) 0.34147(13) 0.0622(8) Uani 1 1 d U . .
F308 F 0.92248(15) 1.02372(9) 0.24620(14) 0.0663(8) Uani 1 1 d U . .
F309 F 0.84026(13) 0.99556(9) 0.27331(14) 0.0636(8) Uani 1 1 d U . .
C516 C 1.0353(2) 0.90496(14) 0.4841(2) 0.0516(12) Uani 1 1 d D . .
F310 F 1.0217(8) 0.9359(3) 0.5221(3) 0.094(3) Uani 0.71(3) 1 d PDU G 1
F311 F 1.1029(2) 0.8999(5) 0.5046(3) 0.073(2) Uani 0.71(3) 1 d PDU G 1
F312 F 1.0121(6) 0.8659(3) 0.4981(3) 0.072(3) Uani 0.71(3) 1 d PDU G 1
F410 F 1.0468(14) 0.9416(4) 0.5217(5) 0.069(5) Uani 0.29(3) 1 d PDU G 2
F411 F 1.0933(9) 0.8824(9) 0.5011(6) 0.064(5) Uani 0.29(3) 1 d PDU G 2
F412 F 0.9920(10) 0.8802(9) 0.5032(6) 0.080(6) Uani 0.29(3) 1 d PDU G 2
C517 C 1.00328(18) 0.87976(12) 0.17430(18) 0.0259(8) Uani 1 1 d . . .
C518 C 0.97596(19) 0.85744(13) 0.11373(18) 0.0304(9) Uani 1 1 d . . .
H518 H 0.9556 0.8288 0.1136 0.036 Uiso 1 1 calc R . .
C519 C 0.97728(19) 0.87520(12) 0.05372(18) 0.0306(9) Uani 1 1 d . . .
C520 C 1.0059(2) 0.91708(13) 0.05177(19) 0.0348(9) Uani 1 1 d . . .
H520 H 1.0059 0.9299 0.0109 0.042 Uiso 1 1 calc R . .
C521 C 1.03451(19) 0.93994(12) 0.11124(19) 0.0316(9) Uani 1 1 d . . .
C522 C 1.03338(18) 0.92120(12) 0.17064(18) 0.0291(9) Uani 1 1 d . . .
H522 H 1.0540 0.9373 0.2105 0.035 Uiso 1 1 calc R . .
C523 C 0.9496(2) 0.84833(15) -0.0072(2) 0.0434(11) Uani 1 1 d . . .
F313 F 0.93852(18) 0.87151(9) -0.06249(12) 0.0766(9) Uani 1 1 d U . .
F314 F 0.98867(18) 0.81433(11) -0.01013(14) 0.1034(13) Uani 1 1 d U . .
F315 F 0.89002(17) 0.82996(12) -0.01311(14) 0.0902(11) Uani 1 1 d U . .
C524 C 1.0651(2) 0.98480(15) 0.1119(2) 0.0469(11) Uani 1 1 d . . .
F316 F 1.07084(16) 0.99764(9) 0.05462(13) 0.0688(8) Uani 1 1 d U . .
F317 F 1.02742(19) 1.01749(9) 0.12682(18) 0.0941(11) Uani 1 1 d U . .
F318 F 1.12419(18) 0.98907(11) 0.15758(16) 0.1001(12) Uani 1 1 d U . .
C525 C 1.07614(19) 0.82933(12) 0.26866(17) 0.0272(8) Uani 1 1 d . . .
C526 C 1.08275(19) 0.78637(13) 0.24434(18) 0.0304(9) Uani 1 1 d . . .
H526 H 1.0434 0.7721 0.2156 0.037 Uiso 1 1 calc R . .
C527 C 1.1442(2) 0.76381(13) 0.26050(18) 0.0319(9) Uani 1 1 d . . .
C528 C 1.2028(2) 0.78352(13) 0.30120(18) 0.0345(9) Uani 1 1 d . . .
H528 H 1.2450 0.7681 0.3123 0.041 Uiso 1 1 calc R . .
C529 C 1.19875(19) 0.82605(13) 0.32536(17) 0.0323(9) Uani 1 1 d D H .
C530 C 1.13653(18) 0.84848(12) 0.30920(17) 0.0284(8) Uani 1 1 d . . .
H530 H 1.1352 0.8778 0.3264 0.034 Uiso 1 1 calc R . .
C531 C 1.1459(2) 0.71686(14) 0.2363(2) 0.0423(11) Uani 1 1 d . . .
F319 F 1.10217(18) 0.70987(9) 0.17631(14) 0.0801(10) Uani 1 1 d U . .
F320 F 1.12925(17) 0.68683(9) 0.27402(14) 0.0744(9) Uani 1 1 d U . .
F321 F 1.20539(16) 0.70470(10) 0.23208(19) 0.0942(11) Uani 1 1 d U . .
C532 C 1.2600(2) 0.84891(13) 0.3703(2) 0.0405(10) Uani 1 1 d D . .
F322 F 1.31667(14) 0.82549(14) 0.3797(2) 0.0768(14) Uani 0.904(8) 1 d PDU H 1
F323 F 1.25513(18) 0.85494(15) 0.43091(13) 0.0636(12) Uani 0.904(8) 1 d PDU H 1
F324 F 1.26954(19) 0.88932(11) 0.3499(2) 0.0715(13) Uani 0.904(8) 1 d PDU H 1
F422 F 1.2508(9) 0.8926(4) 0.3779(14) 0.065(8) Uani 0.096(8) 1 d PDU H 2
F423 F 1.3127(7) 0.8480(10) 0.3464(11) 0.049(7) Uani 0.096(8) 1 d PDU H 2
F424 F 1.2836(12) 0.8320(8) 0.4301(6) 0.064(7) Uani 0.096(8) 1 d PDU H 2
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'
N N 0.0061 0.0033 '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
N2 Rh1 N1 179.74(14) . . ?
N2 Rh1 P2 91.24(10) . . ?
N1 Rh1 P2 88.63(9) . . ?
N2 Rh1 P1 88.04(10) . . ?
N1 Rh1 P1 92.09(9) . . ?
P2 Rh1 P1 179.18(4) . . ?
C8 P1 C11 104.2(2) . . ?
C8 P1 C5 103.5(2) . . ?
C11 P1 C5 110.0(2) . . ?
C8 P1 Rh1 112.38(14) . . ?
C11 P1 Rh1 112.15(15) . . ?
C5 P1 Rh1 113.86(14) . . ?
C17 P2 C20 103.27(19) . . ?
C17 P2 C14 104.1(2) . . ?
C20 P2 C14 110.0(2) . . ?
C17 P2 Rh1 112.75(14) . . ?
C20 P2 Rh1 113.17(14) . . ?
C14 P2 Rh1 112.75(15) . . ?
C1 N1 Rh1 176.0(3) . . ?
C3 N2 Rh1 176.7(4) . . ?
N1 C1 C2 177.8(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 177.6(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C7 111.2(4) . . ?
C6 C5 P1 111.1(3) . . ?
C7 C5 P1 118.1(3) . . ?
C6 C5 H5 105.1 . . ?
C7 C5 H5 105.1 . . ?
P1 C5 H5 105.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C10 109.5(4) . . ?
C9 C8 P1 109.9(3) . . ?
C10 C8 P1 112.5(3) . . ?
C9 C8 H8 108.3 . . ?
C10 C8 H8 108.3 . . ?
P1 C8 H8 108.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 111.8(4) . . ?
C13 C11 P1 117.7(4) . . ?
C12 C11 P1 112.7(3) . . ?
C13 C11 H11 104.4 . . ?
C12 C11 H11 104.4 . . ?
P1 C11 H11 104.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 111.7(4) . . ?
C15 C14 P2 111.2(3) . . ?
C16 C14 P2 117.1(3) . . ?
C15 C14 H14 105.2 . . ?
C16 C14 H14 105.2 . . ?
P2 C14 H14 105.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 109.4(4) . . ?
C19 C17 P2 111.9(3) . . ?
C18 C17 P2 110.2(3) . . ?
C19 C17 H17 108.5 . . ?
C18 C17 H17 108.5 . . ?
P2 C17 H17 108.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 110.7(4) . . ?
C21 C20 P2 113.0(3) . . ?
C22 C20 P2 117.3(3) . . ?
C21 C20 H20 104.8 . . ?
C22 C20 H20 104.8 . . ?
P2 C20 H20 104.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N12 Rh2 N11 179.55(14) . . ?
N12 Rh2 P12 88.48(10) . . ?
N11 Rh2 P12 91.07(9) . . ?
N12 Rh2 P11 91.86(10) . . ?
N11 Rh2 P11 88.58(9) . . ?
P12 Rh2 P11 178.19(4) . . ?
C111 P11 C305 112.6(8) . . ?
C111 P11 C311 10.9(7) . . ?
C305 P11 C311 106.1(6) . . ?
C111 P11 C108 103.6(2) . . ?
C305 P11 C108 90.1(7) . . ?
C311 P11 C108 113.1(7) . . ?
C111 P11 C105 108.5(3) . . ?
C305 P11 C105 15.2(7) . . ?
C311 P11 C105 100.0(8) . . ?
C108 P11 C105 105.2(2) . . ?
C111 P11 C308 94.7(7) . . ?
C305 P11 C308 105.4(6) . . ?
C311 P11 C308 105.2(6) . . ?
C108 P11 C308 15.6(6) . . ?
C105 P11 C308 120.5(7) . . ?
C111 P11 Rh2 114.4(2) . . ?
C305 P11 Rh2 118.3(7) . . ?
C311 P11 Rh2 112.6(8) . . ?
C108 P11 Rh2 114.6(2) . . ?
C105 P11 Rh2 109.9(2) . . ?
C308 P11 Rh2 108.3(8) . . ?
C114 P12 C120 107.4(3) . . ?
C114 P12 C314 9.6(6) . . ?
C120 P12 C314 99.3(7) . . ?
C114 P12 C320 113.9(7) . . ?
C120 P12 C320 13.9(5) . . ?
C314 P12 C320 107.2(5) . . ?
C114 P12 C117 106.2(3) . . ?
C120 P12 C117 105.6(3) . . ?
C314 P12 C117 114.1(5) . . ?
C320 P12 C117 91.9(5) . . ?
C114 P12 C317 94.7(5) . . ?
C120 P12 C317 117.2(5) . . ?
C314 P12 C317 103.3(4) . . ?
C320 P12 C317 103.8(4) . . ?
C117 P12 C317 13.8(4) . . ?
C114 P12 Rh2 114.6(3) . . ?
C120 P12 Rh2 111.4(3) . . ?
C314 P12 Rh2 114.4(5) . . ?
C320 P12 Rh2 116.3(4) . . ?
C117 P12 Rh2 111.1(3) . . ?
C317 P12 Rh2 110.7(5) . . ?
C101 N11 Rh2 175.4(3) . . ?
C103 N12 Rh2 176.5(4) . . ?
N11 C101 C102 176.8(4) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N12 C103 C104 178.0(5) . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C106 C105 C107 110.9(5) . . ?
C106 C105 P11 113.7(4) . . ?
C107 C105 P11 118.5(5) . . ?
C106 C105 H105 104.0 . . ?
C107 C105 H105 104.0 . . ?
P11 C105 H105 104.0 . . ?
C306 C305 C307 113.3(12) . . ?
C306 C305 P11 106.3(17) . . ?
C307 C305 P11 114.2(18) . . ?
C306 C305 H305 107.6 . . ?
C307 C305 H305 107.6 . . ?
P11 C305 H305 107.6 . . ?
C305 C306 H30A 109.5 . . ?
C305 C306 H30B 109.5 . . ?
H30A C306 H30B 109.5 . . ?
C305 C306 H30C 109.5 . . ?
H30A C306 H30C 109.5 . . ?
H30B C306 H30C 109.5 . . ?
C305 C307 H30D 109.5 . . ?
C305 C307 H30E 109.5 . . ?
H30D C307 H30E 109.5 . . ?
C305 C307 H30F 109.5 . . ?
H30D C307 H30F 109.5 . . ?
H30E C307 H30F 109.5 . . ?
C109 C108 C110 110.7(5) . . ?
C109 C108 P11 113.4(4) . . ?
C110 C108 P11 107.8(4) . . ?
C109 C108 H108 108.3 . . ?
C110 C108 H108 108.3 . . ?
P11 C108 H108 108.3 . . ?
C309 C308 C310 111.0(11) . . ?
C309 C308 P11 111.9(15) . . ?
C310 C308 P11 114.1(15) . . ?
C309 C308 H308 106.4 . . ?
C310 C308 H308 106.4 . . ?
P11 C308 H308 106.4 . . ?
C308 C309 H30G 109.5 . . ?
C308 C309 H30H 109.5 . . ?
H30G C309 H30H 109.5 . . ?
C308 C309 H30I 109.5 . . ?
H30G C309 H30I 109.5 . . ?
H30H C309 H30I 109.5 . . ?
C308 C310 H31A 109.5 . . ?
C308 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
C308 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
C112 C111 C113 111.6(5) . . ?
C112 C111 P11 113.0(4) . . ?
C113 C111 P11 118.0(5) . . ?
C112 C111 H111 104.2 . . ?
C113 C111 H111 104.2 . . ?
P11 C111 H111 104.2 . . ?
C312 C311 C313 112.0(12) . . ?
C312 C311 P11 112.2(16) . . ?
C313 C311 P11 114.7(17) . . ?
C312 C311 H311 105.7 . . ?
C313 C311 H311 105.7 . . ?
P11 C311 H311 105.7 . . ?
C311 C312 H31D 109.5 . . ?
C311 C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
C311 C312 H31F 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
C311 C313 H31G 109.5 . . ?
C311 C313 H31H 109.5 . . ?
H31G C313 H31H 109.5 . . ?
C311 C313 H31I 109.5 . . ?
H31G C313 H31I 109.5 . . ?
H31H C313 H31I 109.5 . . ?
C115 C114 C116 105.7(7) . . ?
C115 C114 P12 111.5(7) . . ?
C116 C114 P12 115.9(8) . . ?
C115 C114 H114 107.8 . . ?
C116 C114 H114 107.8 . . ?
P12 C114 H114 107.8 . . ?
C315 C314 C316 119.9(10) . . ?
C315 C314 P12 117.7(10) . . ?
C316 C314 P12 114.2(11) . . ?
C315 C314 H314 99.6 . . ?
C316 C314 H314 99.6 . . ?
P12 C314 H314 99.6 . . ?
C314 C315 H31J 109.5 . . ?
C314 C315 H31K 109.5 . . ?
H31J C315 H31K 109.5 . . ?
C314 C315 H31L 109.5 . . ?
H31J C315 H31L 109.5 . . ?
H31K C315 H31L 109.5 . . ?
C314 C316 H31M 109.5 . . ?
C314 C316 H31N 109.5 . . ?
H31M C316 H31N 109.5 . . ?
C314 C316 H31O 109.5 . . ?
H31M C316 H31O 109.5 . . ?
H31N C316 H31O 109.5 . . ?
C118 C117 C119 110.5(6) . . ?
C118 C117 P12 111.4(6) . . ?
C119 C117 P12 110.1(6) . . ?
C118 C117 H117 108.3 . . ?
C119 C117 H117 108.3 . . ?
P12 C117 H117 108.3 . . ?
C318 C317 C319 113.5(9) . . ?
C318 C317 P12 110.9(8) . . ?
C319 C317 P12 110.5(9) . . ?
C318 C317 H317 107.2 . . ?
C319 C317 H317 107.2 . . ?
P12 C317 H317 107.2 . . ?
C317 C318 H31P 109.5 . . ?
C317 C318 H31Q 109.5 . . ?
H31P C318 H31Q 109.5 . . ?
C317 C318 H31R 109.5 . . ?
H31P C318 H31R 109.5 . . ?
H31Q C318 H31R 109.5 . . ?
C317 C319 H31S 109.5 . . ?
C317 C319 H31T 109.5 . . ?
H31S C319 H31T 109.5 . . ?
C317 C319 H31U 109.5 . . ?
H31S C319 H31U 109.5 . . ?
H31T C319 H31U 109.5 . . ?
C121 C120 C122 110.4(7) . . ?
C121 C120 P12 112.6(5) . . ?
C122 C120 P12 116.7(6) . . ?
C121 C120 H120 105.4 . . ?
C122 C120 H120 105.4 . . ?
P12 C120 H120 105.4 . . ?
C321 C320 C322 112.8(8) . . ?
C321 C320 P12 113.8(8) . . ?
C322 C320 P12 119.7(8) . . ?
C321 C320 H320 102.5 . . ?
C322 C320 H320 102.5 . . ?
P12 C320 H320 102.5 . . ?
C320 C321 H32A 109.5 . . ?
C320 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
C320 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
C320 C322 H32D 109.5 . . ?
C320 C322 H32E 109.5 . . ?
H32D C322 H32E 109.5 . . ?
C320 C322 H32F 109.5 . . ?
H32D C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?
C201 B200 C225 112.0(3) . . ?
C201 B200 C209 103.9(3) . . ?
C225 B200 C209 112.9(3) . . ?
C201 B200 C217 114.3(3) . . ?
C225 B200 C217 103.8(3) . . ?
C209 B200 C217 110.2(3) . . ?
C202 C201 C206 115.4(4) . . ?
C202 C201 B200 123.4(4) . . ?
C206 C201 B200 120.7(3) . . ?
C201 C202 C203 122.1(4) . . ?
C201 C202 H202 119.0 . . ?
C203 C202 H202 119.0 . . ?
C204 C203 C202 120.8(4) . . ?
C204 C203 C207 120.8(4) . . ?
C202 C203 C207 118.3(5) . . ?
C203 C204 C205 118.6(4) . . ?
C203 C204 H204 120.7 . . ?
C205 C204 H204 120.7 . . ?
C206 C205 C204 119.7(4) . . ?
C206 C205 C208 120.0(4) . . ?
C204 C205 C208 120.3(4) . . ?
C205 C206 C201 123.4(4) . . ?
C205 C206 H206 118.3 . . ?
C201 C206 H206 118.3 . . ?
F2 C207 F3 105.7(5) . . ?
F2 C207 F1 108.0(4) . . ?
F3 C207 F1 105.3(5) . . ?
F2 C207 C203 112.2(4) . . ?
F3 C207 C203 112.6(4) . . ?
F1 C207 C203 112.5(5) . . ?
F105 C208 F104 115.5(7) . . ?
F105 C208 F4 62.6(5) . . ?
F104 C208 F4 120.0(8) . . ?
F105 C208 F5 132.2(7) . . ?
F104 C208 F5 23.9(6) . . ?
F4 C208 F5 108.9(5) . . ?
F105 C208 F106 104.1(6) . . ?
F104 C208 F106 103.7(6) . . ?
F4 C208 F106 41.5(4) . . ?
F5 C208 F106 82.2(6) . . ?
F105 C208 F6 45.9(6) . . ?
F104 C208 F6 76.4(6) . . ?
F4 C208 F6 102.1(5) . . ?
F5 C208 F6 99.4(5) . . ?
F106 C208 F6 139.0(6) . . ?
F105 C208 C205 111.3(5) . . ?
F104 C208 C205 115.9(6) . . ?
F4 C208 C205 119.3(5) . . ?
F5 C208 C205 112.7(4) . . ?
F106 C208 C205 104.6(5) . . ?
F6 C208 C205 112.1(4) . . ?
C214 C209 C210 115.9(3) . . ?
C214 C209 B200 123.2(3) . . ?
C210 C209 B200 120.8(3) . . ?
C211 C210 C209 122.2(4) . . ?
C211 C210 H210 118.9 . . ?
C209 C210 H210 118.9 . . ?
C212 C211 C210 120.9(4) . . ?
C212 C211 C215 121.1(4) . . ?
C210 C211 C215 118.0(4) . . ?
C211 C212 C213 118.5(4) . . ?
C211 C212 H212 120.7 . . ?
C213 C212 H212 120.7 . . ?
C212 C213 C214 120.1(4) . . ?
C212 C213 C216 120.2(4) . . ?
C214 C213 C216 119.5(4) . . ?
C209 C214 C213 122.4(4) . . ?
C209 C214 H214 118.8 . . ?
C213 C214 H214 118.8 . . ?
F7 C215 F9 106.2(4) . . ?
F7 C215 F8 106.3(5) . . ?
F9 C215 F8 105.0(5) . . ?
F7 C215 C211 114.0(5) . . ?
F9 C215 C211 111.9(4) . . ?
F8 C215 C211 112.7(4) . . ?
F10 C216 F12 106.7(4) . . ?
F10 C216 F11 106.1(4) . . ?
F12 C216 F11 104.3(4) . . ?
F10 C216 C213 113.8(4) . . ?
F12 C216 C213 113.9(4) . . ?
F11 C216 C213 111.3(4) . . ?
C222 C217 C218 115.6(4) . . ?
C222 C217 B200 121.4(3) . . ?
C218 C217 B200 122.6(3) . . ?
C219 C218 C217 122.0(4) . . ?
C219 C218 H218 119.0 . . ?
C217 C218 H218 119.0 . . ?
C220 C219 C218 121.1(4) . . ?
C220 C219 C223 120.9(4) . . ?
C218 C219 C223 118.0(4) . . ?
C221 C220 C219 118.0(4) . . ?
C221 C220 H220 121.0 . . ?
C219 C220 H220 121.0 . . ?
C220 C221 C222 120.7(4) . . ?
C220 C221 C224 120.7(4) . . ?
C222 C221 C224 118.6(3) . . ?
C217 C222 C221 122.5(4) . . ?
C217 C222 H222 118.7 . . ?
C221 C222 H222 118.7 . . ?
F15 C223 F13 107.6(5) . . ?
F15 C223 F14 100.5(5) . . ?
F13 C223 F14 105.9(5) . . ?
F15 C223 C219 115.2(5) . . ?
F13 C223 C219 113.8(5) . . ?
F14 C223 C219 112.8(5) . . ?
F118 C224 F18 123.2(8) . . ?
F118 C224 F16 74.7(6) . . ?
F18 C224 F16 107.8(5) . . ?
F118 C224 F116 106.5(6) . . ?
F18 C224 F116 25.2(6) . . ?
F16 C224 F116 124.8(7) . . ?
F118 C224 F117 106.8(6) . . ?
F18 C224 F117 78.8(6) . . ?
F16 C224 F117 35.0(5) . . ?
F116 C224 F117 102.0(5) . . ?
F118 C224 F17 30.6(8) . . ?
F18 C224 F17 104.5(5) . . ?
F16 C224 F17 103.5(5) . . ?
F116 C224 F17 81.9(7) . . ?
F117 C224 F17 130.8(6) . . ?
F118 C224 C221 115.6(5) . . ?
F18 C224 C221 113.7(5) . . ?
F16 C224 C221 114.9(4) . . ?
F116 C224 C221 113.3(5) . . ?
F117 C224 C221 111.4(5) . . ?
F17 C224 C221 111.5(4) . . ?
C226 C225 C230 115.5(3) . . ?
C226 C225 B200 122.0(3) . . ?
C230 C225 B200 122.4(3) . . ?
C227 C226 C225 122.6(4) . . ?
C227 C226 H226 118.7 . . ?
C225 C226 H226 118.7 . . ?
C228 C227 C226 120.8(4) . . ?
C228 C227 C231 120.3(3) . . ?
C226 C227 C231 118.9(3) . . ?
C229 C228 C227 118.0(4) . . ?
C229 C228 H228 121.0 . . ?
C227 C228 H228 121.0 . . ?
C228 C229 C230 120.6(4) . . ?
C228 C229 C232 120.9(3) . . ?
C230 C229 C232 118.5(4) . . ?
C229 C230 C225 122.5(4) . . ?
C229 C230 H230 118.7 . . ?
C225 C230 H230 118.7 . . ?
F121 C231 F21 128.8(7) . . ?
F121 C231 F119 108.6(7) . . ?
F21 C231 F119 37.4(7) . . ?
F121 C231 F19 54.1(8) . . ?
F21 C231 F19 110.1(4) . . ?
F119 C231 F19 128.2(7) . . ?
F121 C231 F20 50.7(8) . . ?
F21 C231 F20 102.9(4) . . ?
F119 C231 F20 67.4(8) . . ?
F19 C231 F20 102.7(4) . . ?
F121 C231 F120 103.1(6) . . ?
F21 C231 F120 67.7(7) . . ?
F119 C231 F120 102.4(6) . . ?
F19 C231 F120 51.3(7) . . ?
F20 C231 F120 139.5(6) . . ?
F121 C231 C227 116.5(6) . . ?
F21 C231 C227 113.9(3) . . ?
F119 C231 C227 115.8(6) . . ?
F19 C231 C227 115.1(3) . . ?
F20 C231 C227 110.9(3) . . ?
F120 C231 C227 108.6(5) . . ?
F123 C232 F24 84.7(7) . . ?
F123 C232 F122 107.4(5) . . ?
F24 C232 F122 25.6(7) . . ?
F123 C232 F22 24.1(7) . . ?
F24 C232 F22 106.6(5) . . ?
F122 C232 F22 125.8(7) . . ?
F123 C232 F23 123.3(8) . . ?
F24 C232 F23 106.0(5) . . ?
F122 C232 F23 83.5(7) . . ?
F22 C232 F23 106.2(5) . . ?
F123 C232 F124 106.1(5) . . ?
F24 C232 F124 124.5(7) . . ?
F122 C232 F124 105.4(5) . . ?
F22 C232 F124 85.1(7) . . ?
F23 C232 F124 24.1(6) . . ?
F123 C232 C229 113.3(5) . . ?
F24 C232 C229 112.7(5) . . ?
F122 C232 C229 112.3(5) . . ?
F22 C232 C229 112.2(5) . . ?
F23 C232 C229 112.7(5) . . ?
F124 C232 C229 111.8(5) . . ?
C509 B500 C501 103.9(3) . . ?
C509 B500 C525 113.3(3) . . ?
C501 B500 C525 113.5(3) . . ?
C509 B500 C517 112.2(3) . . ?
C501 B500 C517 110.2(3) . . ?
C525 B500 C517 104.0(3) . . ?
C506 C501 C502 115.4(3) . . ?
C506 C501 B500 124.8(3) . . ?
C502 C501 B500 119.5(3) . . ?
C503 C502 C501 122.6(3) . . ?
C503 C502 H502 118.7 . . ?
C501 C502 H502 118.7 . . ?
C502 C503 C504 121.0(4) . . ?
C502 C503 C507 118.9(3) . . ?
C504 C503 C507 120.1(3) . . ?
C503 C504 C505 117.6(4) . . ?
C503 C504 H504 121.2 . . ?
C505 C504 H504 121.2 . . ?
C504 C505 C506 121.2(4) . . ?
C504 C505 C508 120.3(4) . . ?
C506 C505 C508 118.4(4) . . ?
C501 C506 C505 122.2(4) . . ?
C501 C506 H506 118.9 . . ?
C505 C506 H506 118.9 . . ?
F403 C507 F303 127.0(6) . . ?
F403 C507 F402 110.0(6) . . ?
F303 C507 F402 52.3(6) . . ?
F403 C507 F302 39.9(6) . . ?
F303 C507 F302 111.0(4) . . ?
F402 C507 F302 134.0(6) . . ?
F403 C507 F301 63.1(7) . . ?
F303 C507 F301 104.0(4) . . ?
F402 C507 F301 55.3(7) . . ?
F302 C507 F301 102.1(4) . . ?
F403 C507 F401 103.9(6) . . ?
F303 C507 F401 51.6(5) . . ?
F402 C507 F401 102.7(6) . . ?
F302 C507 F401 68.1(5) . . ?
F301 C507 F401 140.2(5) . . ?
F403 C507 C503 117.1(5) . . ?
F303 C507 C503 115.4(4) . . ?
F402 C507 C503 112.9(5) . . ?
F302 C507 C503 112.7(4) . . ?
F301 C507 C503 110.5(3) . . ?
F401 C507 C503 108.7(4) . . ?
F306 C508 F304 109.0(4) . . ?
F306 C508 F305 104.5(4) . . ?
F304 C508 F305 101.9(4) . . ?
F306 C508 C505 114.1(4) . . ?
F304 C508 C505 114.1(4) . . ?
F305 C508 C505 112.1(4) . . ?
C510 C509 C514 115.0(3) . . ?
C510 C509 B500 122.0(3) . . ?
C514 C509 B500 122.5(3) . . ?
C511 C510 C509 123.4(4) . . ?
C511 C510 H510 118.3 . . ?
C509 C510 H510 118.3 . . ?
C512 C511 C510 120.0(4) . . ?
C512 C511 C515 121.0(4) . . ?
C510 C511 C515 119.0(4) . . ?
C511 C512 C513 118.5(4) . . ?
C511 C512 H512 120.7 . . ?
C513 C512 H512 120.7 . . ?
C514 C513 C512 120.8(4) . . ?
C514 C513 C516 118.8(4) . . ?
C512 C513 C516 120.4(3) . . ?
C513 C514 C509 122.3(4) . . ?
C513 C514 H514 118.8 . . ?
C509 C514 H514 118.8 . . ?
F307 C515 F308 105.9(4) . . ?
F307 C515 F309 107.1(3) . . ?
F308 C515 F309 105.5(4) . . ?
F307 C515 C511 113.7(4) . . ?
F308 C515 C511 112.4(3) . . ?
F309 C515 C511 111.7(4) . . ?
F310 C516 F412 84.3(10) . . ?
F310 C516 F411 122.8(8) . . ?
F412 C516 F411 106.3(6) . . ?
F310 C516 F410 24.1(9) . . ?
F412 C516 F410 106.3(6) . . ?
F411 C516 F410 106.1(6) . . ?
F310 C516 F312 108.0(5) . . ?
F412 C516 F312 27.3(10) . . ?
F411 C516 F312 81.9(10) . . ?
F410 C516 F312 126.1(8) . . ?
F310 C516 F311 106.6(5) . . ?
F412 C516 F311 125.5(9) . . ?
F411 C516 F311 24.0(10) . . ?
F410 C516 F311 85.8(9) . . ?
F312 C516 F311 104.2(5) . . ?
F310 C516 C513 113.5(4) . . ?
F412 C516 C513 112.2(6) . . ?
F411 C516 C513 113.4(6) . . ?
F410 C516 C513 112.1(6) . . ?
F312 C516 C513 112.7(4) . . ?
F311 C516 C513 111.3(4) . . ?
C522 C517 C518 115.1(3) . . ?
C522 C517 B500 122.8(3) . . ?
C518 C517 B500 121.9(3) . . ?
C519 C518 C517 123.1(3) . . ?
C519 C518 H518 118.5 . . ?
C517 C518 H518 118.5 . . ?
C520 C519 C518 120.2(3) . . ?
C520 C519 C523 120.7(4) . . ?
C518 C519 C523 119.2(4) . . ?
C519 C520 C521 118.3(3) . . ?
C519 C520 H520 120.9 . . ?
C521 C520 H520 120.9 . . ?
C522 C521 C520 120.4(3) . . ?
C522 C521 C524 119.1(4) . . ?
C520 C521 C524 120.5(4) . . ?
C521 C522 C517 122.8(3) . . ?
C521 C522 H522 118.6 . . ?
C517 C522 H522 118.6 . . ?
F314 C523 F313 107.3(4) . . ?
F314 C523 F315 104.5(4) . . ?
F313 C523 F315 103.8(4) . . ?
F314 C523 C519 112.7(4) . . ?
F313 C523 C519 114.3(4) . . ?
F315 C523 C519 113.4(4) . . ?
F318 C524 F316 108.8(4) . . ?
F318 C524 F317 103.4(4) . . ?
F316 C524 F317 103.8(4) . . ?
F318 C524 C521 113.2(4) . . ?
F316 C524 C521 114.7(4) . . ?
F317 C524 C521 111.9(4) . . ?
C530 C525 C526 115.2(3) . . ?
C530 C525 B500 122.6(3) . . ?
C526 C525 B500 121.8(3) . . ?
C527 C526 C525 122.7(4) . . ?
C527 C526 H526 118.6 . . ?
C525 C526 H526 118.6 . . ?
C528 C527 C526 120.6(4) . . ?
C528 C527 C531 120.1(4) . . ?
C526 C527 C531 119.2(4) . . ?
C529 C528 C527 118.5(4) . . ?
C529 C528 H528 120.7 . . ?
C527 C528 H528 120.7 . . ?
C528 C529 C530 120.5(4) . . ?
C528 C529 C532 121.1(3) . . ?
C530 C529 C532 118.3(3) . . ?
C529 C530 C525 122.4(4) . . ?
C529 C530 H530 118.8 . . ?
C525 C530 H530 118.8 . . ?
F321 C531 F320 106.8(4) . . ?
F321 C531 F319 105.1(4) . . ?
F320 C531 F319 104.4(4) . . ?
F321 C531 C527 114.0(4) . . ?
F320 C531 C527 112.5(3) . . ?
F319 C531 C527 113.2(4) . . ?
F424 C532 F324 128.5(9) . . ?
F424 C532 F322 67.2(14) . . ?
F324 C532 F322 108.2(3) . . ?
F424 C532 F422 106.3(7) . . ?
F324 C532 F422 35.9(13) . . ?
F322 C532 F422 130.6(9) . . ?
F424 C532 F323 39.9(14) . . ?
F324 C532 F323 105.2(4) . . ?
F322 C532 F323 105.0(3) . . ?
F422 C532 F323 72.2(14) . . ?
F424 C532 F423 105.2(7) . . ?
F324 C532 F423 70.6(13) . . ?
F322 C532 F423 42.1(13) . . ?
F422 C532 F423 103.5(7) . . ?
F323 C532 F423 133.4(8) . . ?
F424 C532 C529 115.3(7) . . ?
F324 C532 C529 113.1(3) . . ?
F322 C532 C529 113.1(3) . . ?
F422 C532 C529 113.3(7) . . ?
F323 C532 C529 111.7(3) . . ?
F423 C532 C529 112.2(6) . . ?
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 N2 1.964(4) . ?
Rh1 N1 1.966(3) . ?
Rh1 P2 2.3347(10) . ?
Rh1 P1 2.3353(11) . ?
P1 C8 1.843(4) . ?
P1 C11 1.852(5) . ?
P1 C5 1.854(5) . ?
P2 C17 1.845(4) . ?
P2 C20 1.851(4) . ?
P2 C14 1.857(4) . ?
N1 C1 1.138(5) . ?
N2 C3 1.142(5) . ?
C1 C2 1.449(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.456(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.528(6) . ?
C5 C7 1.531(6) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.526(6) . ?
C8 C10 1.528(6) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.522(6) . ?
C11 C12 1.522(6) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.520(6) . ?
C14 C16 1.534(6) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.525(6) . ?
C17 C18 1.530(6) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.523(6) . ?
C20 C22 1.533(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Rh2 N12 1.962(3) . ?
Rh2 N11 1.970(3) . ?
Rh2 P12 2.3327(10) . ?
Rh2 P11 2.3351(11) . ?
P11 C111 1.846(5) . ?
P11 C305 1.848(8) . ?
P11 C311 1.850(8) . ?
P11 C108 1.851(5) . ?
P11 C105 1.853(5) . ?
P11 C308 1.857(8) . ?
P12 C114 1.838(6) . ?
P12 C120 1.840(6) . ?
P12 C314 1.840(7) . ?
P12 C320 1.842(7) . ?
P12 C117 1.843(6) . ?
P12 C317 1.871(7) . ?
N11 C101 1.136(5) . ?
N12 C103 1.134(5) . ?
C101 C102 1.455(6) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 C104 1.469(6) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 C106 1.526(6) . ?
C105 C107 1.531(6) . ?
C105 H105 1.0000 . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C305 C306 1.511(9) . ?
C305 C307 1.533(9) . ?
C305 H305 1.0000 . ?
C306 H30A 0.9800 . ?
C306 H30B 0.9800 . ?
C306 H30C 0.9800 . ?
C307 H30D 0.9800 . ?
C307 H30E 0.9800 . ?
C307 H30F 0.9800 . ?
C108 C109 1.516(6) . ?
C108 C110 1.530(6) . ?
C108 H108 1.0000 . ?
C109 H10P 0.9800 . ?
C109 H10Q 0.9800 . ?
C109 H10R 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C308 C309 1.521(9) . ?
C308 C310 1.542(9) . ?
C308 H308 1.0000 . ?
C309 H30G 0.9800 . ?
C309 H30H 0.9800 . ?
C309 H30I 0.9800 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C111 C112 1.519(6) . ?
C111 C113 1.539(6) . ?
C111 H111 1.0000 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C311 C312 1.521(9) . ?
C311 C313 1.538(9) . ?
C311 H311 1.0000 . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C313 H31G 0.9800 . ?
C313 H31H 0.9800 . ?
C313 H31I 0.9800 . ?
C114 C115 1.527(7) . ?
C114 C116 1.567(8) . ?
C114 H114 1.0000 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C314 C315 1.496(8) . ?
C314 C316 1.541(8) . ?
C314 H314 1.0000 . ?
C315 H31J 0.9800 . ?
C315 H31K 0.9800 . ?
C315 H31L 0.9800 . ?
C316 H31M 0.9800 . ?
C316 H31N 0.9800 . ?
C316 H31O 0.9800 . ?
C117 C118 1.527(7) . ?
C117 C119 1.532(7) . ?
C117 H117 1.0000 . ?
C118 H11P 0.9800 . ?
C118 H11Q 0.9800 . ?
C118 H11R 0.9800 . ?
C119 H11S 0.9800 . ?
C119 H11T 0.9800 . ?
C119 H11U 0.9800 . ?
C317 C318 1.516(8) . ?
C317 C319 1.523(8) . ?
C317 H317 1.0000 . ?
C318 H31P 0.9800 . ?
C318 H31Q 0.9800 . ?
C318 H31R 0.9800 . ?
C319 H31S 0.9800 . ?
C319 H31T 0.9800 . ?
C319 H31U 0.9800 . ?
C120 C121 1.528(7) . ?
C120 C122 1.541(7) . ?
C120 H120 1.0000 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C320 C321 1.514(8) . ?
C320 C322 1.536(8) . ?
C320 H320 1.0000 . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C322 H32D 0.9800 . ?
C322 H32E 0.9800 . ?
C322 H32F 0.9800 . ?
B200 C201 1.630(6) . ?
B200 C225 1.637(6) . ?
B200 C209 1.642(6) . ?
B200 C217 1.644(6) . ?
C201 C202 1.391(5) . ?
C201 C206 1.403(5) . ?
C202 C203 1.396(6) . ?
C202 H202 0.9500 . ?
C203 C204 1.375(6) . ?
C203 C207 1.511(7) . ?
C204 C205 1.395(6) . ?
C204 H204 0.9500 . ?
C205 C206 1.376(5) . ?
C205 C208 1.484(7) . ?
C206 H206 0.9500 . ?
C207 F2 1.316(6) . ?
C207 F3 1.323(6) . ?
C207 F1 1.327(6) . ?
C208 F105 1.275(6) . ?
C208 F104 1.279(7) . ?
C208 F4 1.286(5) . ?
C208 F5 1.334(6) . ?
C208 F106 1.407(6) . ?
C208 F6 1.409(5) . ?
C209 C214 1.392(5) . ?
C209 C210 1.402(5) . ?
C210 C211 1.386(5) . ?
C210 H210 0.9500 . ?
C211 C212 1.377(6) . ?
C211 C215 1.499(6) . ?
C212 C213 1.391(6) . ?
C212 H212 0.9500 . ?
C213 C214 1.396(5) . ?
C213 C216 1.478(6) . ?
C214 H214 0.9500 . ?
C215 F7 1.297(5) . ?
C215 F9 1.307(5) . ?
C215 F8 1.321(6) . ?
C216 F10 1.329(5) . ?
C216 F12 1.340(5) . ?
C216 F11 1.356(5) . ?
C217 C222 1.392(5) . ?
C217 C218 1.396(5) . ?
C218 C219 1.390(5) . ?
C218 H218 0.9500 . ?
C219 C220 1.383(6) . ?
C219 C223 1.478(7) . ?
C220 C221 1.373(5) . ?
C220 H220 0.9500 . ?
C221 C222 1.394(5) . ?
C221 C224 1.493(6) . ?
C222 H222 0.9500 . ?
C223 F15 1.286(6) . ?
C223 F13 1.319(6) . ?
C223 F14 1.348(7) . ?
C224 F118 1.294(6) . ?
C224 F18 1.313(6) . ?
C224 F16 1.317(5) . ?
C224 F116 1.337(6) . ?
C224 F117 1.352(6) . ?
C224 F17 1.355(5) . ?
C225 C226 1.391(5) . ?
C225 C230 1.396(5) . ?
C226 C227 1.386(5) . ?
C226 H226 0.9500 . ?
C227 C228 1.384(5) . ?
C227 C231 1.486(6) . ?
C228 C229 1.381(5) . ?
C228 H228 0.9500 . ?
C229 C230 1.392(5) . ?
C229 C232 1.492(6) . ?
C230 H230 0.9500 . ?
C231 F121 1.286(7) . ?
C231 F21 1.296(4) . ?
C231 F119 1.297(7) . ?
C231 F19 1.306(4) . ?
C231 F20 1.365(5) . ?
C231 F120 1.382(7) . ?
C232 F123 1.322(6) . ?
C232 F24 1.324(6) . ?
C232 F122 1.331(6) . ?
C232 F22 1.333(6) . ?
C232 F23 1.336(6) . ?
C232 F124 1.338(6) . ?
B500 C509 1.632(6) . ?
B500 C501 1.633(5) . ?
B500 C525 1.634(5) . ?
B500 C517 1.639(5) . ?
C501 C506 1.391(5) . ?
C501 C502 1.407(5) . ?
C502 C503 1.380(5) . ?
C502 H502 0.9500 . ?
C503 C504 1.385(5) . ?
C503 C507 1.495(6) . ?
C504 C505 1.386(5) . ?
C504 H504 0.9500 . ?
C505 C506 1.392(5) . ?
C505 C508 1.480(6) . ?
C506 H506 0.9500 . ?
C507 F403 1.270(6) . ?
C507 F303 1.284(5) . ?
C507 F402 1.293(6) . ?
C507 F302 1.305(5) . ?
C507 F301 1.361(5) . ?
C507 F401 1.372(6) . ?
C508 F306 1.291(6) . ?
C508 F304 1.317(5) . ?
C508 F305 1.337(5) . ?
C509 C510 1.395(5) . ?
C509 C514 1.401(5) . ?
C510 C511 1.382(5) . ?
C510 H510 0.9500 . ?
C511 C512 1.380(5) . ?
C511 C515 1.494(6) . ?
C512 C513 1.384(6) . ?
C512 H512 0.9500 . ?
C513 C514 1.381(5) . ?
C513 C516 1.507(6) . ?
C514 H514 0.9500 . ?
C515 F307 1.321(5) . ?
C515 F308 1.344(5) . ?
C515 F309 1.344(5) . ?
C516 F310 1.314(5) . ?
C516 F412 1.323(7) . ?
C516 F411 1.325(7) . ?
C516 F410 1.329(7) . ?
C516 F312 1.329(5) . ?
C516 F311 1.338(5) . ?
C517 C522 1.395(5) . ?
C517 C518 1.401(5) . ?
C518 C519 1.392(5) . ?
C518 H518 0.9500 . ?
C519 C520 1.386(5) . ?
C519 C523 1.477(5) . ?
C520 C521 1.394(5) . ?
C520 H520 0.9500 . ?
C521 C522 1.390(5) . ?
C521 C524 1.476(6) . ?
C522 H522 0.9500 . ?
C523 F314 1.310(5) . ?
C523 F313 1.320(5) . ?
C523 F315 1.322(5) . ?
C524 F318 1.307(5) . ?
C524 F316 1.320(5) . ?
C524 F317 1.348(5) . ?
C525 C530 1.398(5) . ?
C525 C526 1.402(5) . ?
C526 C527 1.385(5) . ?
C526 H526 0.9500 . ?
C527 C528 1.380(5) . ?
C527 C531 1.493(6) . ?
C528 C529 1.378(5) . ?
C528 H528 0.9500 . ?
C529 C530 1.396(5) . ?
C529 C532 1.491(5) . ?
C530 H530 0.9500 . ?
C531 F321 1.316(5) . ?
C531 F320 1.320(5) . ?
C531 F319 1.328(5) . ?
C532 F424 1.312(7) . ?
C532 F324 1.313(4) . ?
C532 F322 1.326(4) . ?
C532 F422 1.331(7) . ?
C532 F323 1.340(4) . ?
C532 F423 1.345(7) . ?
