#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:59:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179224 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314684.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_4314684
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         'C21 H56 B N P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C53 H68 B2 F24 N P2 Rh'
_chemical_formula_weight         1361.55
_chemical_melting_point          ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.4259(10)
_cell_angle_beta                 104.2746(10)
_cell_angle_gamma                90.2780(8)
_cell_formula_units_Z            2
_cell_length_a                   12.4135(2)
_cell_length_b                   13.8862(3)
_cell_length_c                   19.2604(4)
_cell_measurement_reflns_used    12063
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     3092.79(11)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20886
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.10
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0028(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         12505
_refine_ls_number_restraints     592
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0480P)²+2.8107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                9855
_reflns_number_total             12505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9020542_si_002_3.cif
_cod_data_source_block           097abc09
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_cell_volume        3092.79(10)
_cod_database_code               4314684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.62350(2) 0.178426(19) 0.249592(14) 0.03243(10) Uani 1 1 d . A .
H0A H 0.534(3) 0.106(2) 0.1933(18) 0.039 Uiso 1 1 d . . .
H0B H 0.525(3) 0.186(2) 0.2828(18) 0.039 Uiso 1 1 d . . .
P1 P 0.51113(7) 0.28304(7) 0.19180(5) 0.0392(2) Uani 1 1 d . . .
P2 P 0.66625(7) 0.04028(6) 0.29457(5) 0.0365(2) Uani 1 1 d . . .
B1 B 0.8117(3) 0.2297(3) 0.2786(2) 0.0392(9) Uani 1 1 d D . .
H1A H 0.755(3) 0.182(3) 0.2153(16) 0.047 Uiso 1 1 d D . .
H1B H 0.739(3) 0.266(3) 0.3110(19) 0.047 Uiso 1 1 d D . .
H1C H 0.878(3) 0.186(3) 0.310(2) 0.047 Uiso 1 1 d . . .
N1 N 0.8857(2) 0.3211(2) 0.27304(18) 0.0428(7) Uani 1 1 d . A .
C1 C 0.8213(3) 0.3830(3) 0.2278(3) 0.0669(13) Uani 1 1 d . . .
H1D H 0.8703 0.4387 0.2281 0.100 Uiso 1 1 calc R A .
H1E H 0.7598 0.4096 0.2490 0.100 Uiso 1 1 calc R . .
H1F H 0.7911 0.3417 0.1765 0.100 Uiso 1 1 calc R . .
C2 C 0.9786(4) 0.2821(3) 0.2410(3) 0.0662(12) Uani 1 1 d . . .
H2A H 0.9486 0.2403 0.1898 0.099 Uiso 1 1 calc R A .
H2B H 1.0221 0.2418 0.2711 0.099 Uiso 1 1 calc R . .
H2C H 1.0267 0.3382 0.2410 0.099 Uiso 1 1 calc R . .
C3 C 0.9334(4) 0.3866(4) 0.3503(3) 0.0773(14) Uani 1 1 d . . .
H3A H 0.9786 0.3475 0.3806 0.116 Uiso 1 1 calc R A .
H3B H 0.8727 0.4128 0.3724 0.116 Uiso 1 1 calc R . .
H3C H 0.9802 0.4425 0.3485 0.116 Uiso 1 1 calc R . .
C4 C 0.5346(3) 0.2824(3) 0.09979(19) 0.0433(8) Uani 1 1 d . . .
H4 H 0.5997 0.3319 0.1111 0.052 Uiso 1 1 calc R . .
C5 C 0.5707(4) 0.1816(3) 0.0600(2) 0.0593(11) Uani 1 1 d . . .
H5A H 0.5085 0.1303 0.0452 0.089 Uiso 1 1 calc R . .
H5B H 0.6343 0.1623 0.0938 0.089 Uiso 1 1 calc R . .
H5C H 0.5922 0.1877 0.0156 0.089 Uiso 1 1 calc R . .
C6 C 0.4405(4) 0.3165(3) 0.0463(2) 0.0607(11) Uani 1 1 d . . .
H6A H 0.4631 0.3160 0.0009 0.091 Uiso 1 1 calc R . .
H6B H 0.4242 0.3845 0.0701 0.091 Uiso 1 1 calc R . .
H6C H 0.3737 0.2708 0.0334 0.091 Uiso 1 1 calc R . .
C7 C 0.5275(3) 0.4193(3) 0.2439(2) 0.0483(9) Uani 1 1 d . . .
H7 H 0.5910 0.4481 0.2306 0.058 Uiso 1 1 calc R . .
C8 C 0.5643(4) 0.4371(4) 0.3280(2) 0.0650(12) Uani 1 1 d . . .
H8A H 0.5805 0.5090 0.3521 0.098 Uiso 1 1 calc R . .
H8B H 0.6314 0.4020 0.3409 0.098 Uiso 1 1 calc R . .
H8C H 0.5046 0.4116 0.3450 0.098 Uiso 1 1 calc R . .
C9 C 0.4299(4) 0.4826(4) 0.2236(3) 0.0717(14) Uani 1 1 d . . .
H9A H 0.3651 0.4598 0.2372 0.108 Uiso 1 1 calc R . .
H9B H 0.4109 0.4753 0.1699 0.108 Uiso 1 1 calc R . .
H9C H 0.4513 0.5531 0.2508 0.108 Uiso 1 1 calc R . .
C10 C 0.3599(3) 0.2472(4) 0.1705(3) 0.0626(12) Uani 1 1 d . . .
H10 H 0.3201 0.2965 0.1458 0.075 Uiso 1 1 calc R . .
C11 C 0.3246(4) 0.1445(4) 0.1160(4) 0.0898(19) Uani 1 1 d . . .
H11A H 0.3560 0.0930 0.1398 0.135 Uiso 1 1 calc R . .
H11B H 0.3520 0.1398 0.0718 0.135 Uiso 1 1 calc R . .
H11C H 0.2431 0.1343 0.1014 0.135 Uiso 1 1 calc R . .
C12 C 0.3204(4) 0.2565(5) 0.2407(4) 0.097(2) Uani 1 1 d . . .
H12A H 0.2388 0.2491 0.2277 0.145 Uiso 1 1 calc R . .
H12B H 0.3467 0.3224 0.2758 0.145 Uiso 1 1 calc R . .
H12C H 0.3505 0.2040 0.2637 0.145 Uiso 1 1 calc R . .
C13 C 0.7110(8) -0.0660(8) 0.2230(5) 0.0440(19) Uani 0.714(17) 1 d PU A 1
H13 H 0.6924 -0.1304 0.2329 0.053 Uiso 0.714(17) 1 calc PR A 1
C14 C 0.8339(8) -0.0595(6) 0.2287(7) 0.064(2) Uani 0.714(17) 1 d PU A 1
H14A H 0.8504 -0.1130 0.1888 0.095 Uiso 0.714(17) 1 calc PR A 1
H14B H 0.8752 -0.0671 0.2771 0.095 Uiso 0.714(17) 1 calc PR A 1
H14C H 0.8563 0.0057 0.2240 0.095 Uiso 0.714(17) 1 calc PR A 1
C15 C 0.6468(10) -0.0718(8) 0.1426(5) 0.063(2) Uani 0.714(17) 1 d PU A 1
H15A H 0.6699 -0.0132 0.1291 0.095 Uiso 0.714(17) 1 calc PR A 1
H15B H 0.5666 -0.0729 0.1390 0.095 Uiso 0.714(17) 1 calc PR A 1
H15C H 0.6630 -0.1330 0.1087 0.095 Uiso 0.714(17) 1 calc PR A 1
C113 C 0.732(2) -0.057(2) 0.2463(15) 0.051(4) Uani 0.286(17) 1 d PU A 2
H113 H 0.7075 -0.1203 0.2552 0.062 Uiso 0.286(17) 1 calc PR A 2
C114 C 0.8594(17) -0.0481(17) 0.2664(15) 0.057(5) Uani 0.286(17) 1 d PU A 2
H11D H 0.8857 -0.1044 0.2335 0.086 Uiso 0.286(17) 1 calc PR A 2
H11E H 0.8885 -0.0493 0.3183 0.086 Uiso 0.286(17) 1 calc PR A 2
H11F H 0.8858 0.0151 0.2603 0.086 Uiso 0.286(17) 1 calc PR A 2
C115 C 0.691(2) -0.0680(19) 0.1615(15) 0.056(5) Uani 0.286(17) 1 d PU A 2
H11G H 0.7185 -0.0087 0.1506 0.085 Uiso 0.286(17) 1 calc PR A 2
H11H H 0.6096 -0.0745 0.1462 0.085 Uiso 0.286(17) 1 calc PR A 2
H11I H 0.7201 -0.1279 0.1340 0.085 Uiso 0.286(17) 1 calc PR A 2
C16 C 0.7766(9) 0.0537(7) 0.3785(6) 0.053(2) Uani 0.714(17) 1 d PU A 1
H16 H 0.8469 0.0690 0.3657 0.064 Uiso 0.714(17) 1 calc PR A 1
C17 C 0.7666(10) 0.1428(9) 0.4420(5) 0.077(3) Uani 0.714(17) 1 d PU A 1
H17A H 0.7091 0.1259 0.4646 0.115 Uiso 0.714(17) 1 calc PR A 1
H17B H 0.7460 0.2005 0.4227 0.115 Uiso 0.714(17) 1 calc PR A 1
H17C H 0.8382 0.1594 0.4797 0.115 Uiso 0.714(17) 1 calc PR A 1
C18 C 0.7944(9) -0.0429(8) 0.4045(6) 0.076(3) Uani 0.714(17) 1 d PU A 1
H18A H 0.8653 -0.0345 0.4425 0.113 Uiso 0.714(17) 1 calc PR A 1
H18B H 0.7959 -0.0997 0.3618 0.113 Uiso 0.714(17) 1 calc PR A 1
H18C H 0.7332 -0.0556 0.4255 0.113 Uiso 0.714(17) 1 calc PR A 1
C116 C 0.765(3) 0.083(2) 0.3946(17) 0.056(4) Uani 0.286(17) 1 d PU A 2
H116 H 0.8405 0.0988 0.3881 0.067 Uiso 0.286(17) 1 calc PR A 2
C117 C 0.736(2) 0.182(2) 0.4457(14) 0.071(5) Uani 0.286(17) 1 d PU A 2
H11J H 0.6545 0.1840 0.4353 0.106 Uiso 0.286(17) 1 calc PR A 2
H11K H 0.7677 0.2400 0.4358 0.106 Uiso 0.286(17) 1 calc PR A 2
H11L H 0.7661 0.1837 0.4981 0.106 Uiso 0.286(17) 1 calc PR A 2
C118 C 0.779(2) -0.0026(19) 0.4324(13) 0.066(5) Uani 0.286(17) 1 d PU A 2
H11M H 0.8496 0.0101 0.4713 0.098 Uiso 0.286(17) 1 calc PR A 2
H11N H 0.7799 -0.0662 0.3951 0.098 Uiso 0.286(17) 1 calc PR A 2
H11O H 0.7170 -0.0063 0.4548 0.098 Uiso 0.286(17) 1 calc PR A 2
C19 C 0.5457(3) -0.0239(3) 0.3092(2) 0.0490(9) Uani 1 1 d . A .
H19 H 0.5758 -0.0774 0.3329 0.059 Uiso 1 1 calc R . .
C20 C 0.4587(4) -0.0757(4) 0.2378(3) 0.0763(14) Uani 1 1 d . . .
H20A H 0.3980 -0.1079 0.2499 0.114 Uiso 1 1 calc R A .
H20B H 0.4931 -0.1266 0.2058 0.114 Uiso 1 1 calc R . .
H20C H 0.4290 -0.0262 0.2115 0.114 Uiso 1 1 calc R . .
C21 C 0.4889(5) 0.0446(4) 0.3623(3) 0.0798(15) Uani 1 1 d . . .
H21A H 0.4568 0.0978 0.3408 0.120 Uiso 1 1 calc R A .
H21B H 0.5436 0.0744 0.4099 0.120 Uiso 1 1 calc R . .
H21C H 0.4295 0.0058 0.3707 0.120 Uiso 1 1 calc R . .
B2 B 0.1262(3) 0.6973(2) 0.25488(17) 0.0263(7) Uani 1 1 d . . .
C22 C 0.1293(2) 0.8135(2) 0.24974(16) 0.0272(6) Uani 1 1 d . . .
C23 C 0.1533(3) 0.8956(2) 0.31304(16) 0.0326(7) Uani 1 1 d . . .
H23 H 0.1739 0.8840 0.3608 0.039 Uiso 1 1 calc R . .
C24 C 0.1482(3) 0.9938(2) 0.30842(18) 0.0362(7) Uani 1 1 d . B .
C25 C 0.1185(3) 1.0146(2) 0.24027(18) 0.0360(7) Uani 1 1 d . . .
H25 H 0.1169 1.0817 0.2372 0.043 Uiso 1 1 calc R . .
C26 C 0.0910(3) 0.9346(2) 0.17652(17) 0.0327(7) Uani 1 1 d . C .
C27 C 0.0961(2) 0.8366(2) 0.18152(16) 0.0289(6) Uani 1 1 d . . .
H27 H 0.0763 0.7833 0.1369 0.035 Uiso 1 1 calc R . .
C28 C 0.1677(3) 1.0779(3) 0.3782(2) 0.0551(11) Uani 1 1 d D . .
F1 F 0.2584(5) 1.0677(7) 0.4288(4) 0.0435(15) Uani 0.617(15) 1 d PDU B 1
F2 F 0.1708(9) 1.1690(3) 0.3711(3) 0.080(2) Uani 0.617(15) 1 d PDU B 1
F3 F 0.0809(4) 1.0730(6) 0.4127(3) 0.0650(19) Uani 0.617(15) 1 d PDU B 1
F101 F 0.2333(9) 1.0625(11) 0.4392(6) 0.042(2) Uani 0.383(15) 1 d PDU B 2
F102 F 0.2261(11) 1.1571(6) 0.3666(5) 0.073(3) Uani 0.383(15) 1 d PDU B 2
F103 F 0.0760(6) 1.1151(10) 0.3906(7) 0.089(3) Uani 0.383(15) 1 d PDU B 2
C29 C 0.0529(4) 0.9529(3) 0.1015(2) 0.0503(10) Uani 1 1 d . . .
F4 F -0.0637(8) 0.9195(9) 0.0707(6) 0.060(2) Uani 0.52(2) 1 d PDU C 1
F5 F 0.0602(13) 1.0469(12) 0.1011(11) 0.056(3) Uani 0.52(2) 1 d PDU C 1
F6 F 0.0964(11) 0.9003(9) 0.0507(5) 0.070(2) Uani 0.52(2) 1 d PDU C 1
F104 F 0.1422(11) 0.9356(9) 0.0675(6) 0.073(2) Uani 0.48(2) 1 d PDU C 2
F105 F -0.0274(12) 0.8992(8) 0.0580(6) 0.068(3) Uani 0.48(2) 1 d PDU C 2
F106 F 0.0330(15) 1.0498(13) 0.1072(13) 0.060(3) Uani 0.48(2) 1 d PDU C 2
C30 C 0.0047(2) 0.6784(2) 0.27003(15) 0.0268(6) Uani 1 1 d . . .
C31 C -0.0085(3) 0.6872(2) 0.34175(16) 0.0345(7) Uani 1 1 d . . .
H31 H 0.0559 0.7010 0.3826 0.041 Uiso 1 1 calc R . .
C32 C -0.1119(3) 0.6765(3) 0.35521(18) 0.0391(8) Uani 1 1 d . D .
C33 C -0.2084(3) 0.6591(3) 0.29804(18) 0.0376(7) Uani 1 1 d . . .
H33 H -0.2793 0.6518 0.3072 0.045 Uiso 1 1 calc R . .
C34 C -0.1984(2) 0.6527(2) 0.22688(16) 0.0299(6) Uani 1 1 d . . .
C35 C -0.0946(2) 0.6609(2) 0.21296(16) 0.0280(6) Uani 1 1 d . . .
H35 H -0.0906 0.6545 0.1633 0.034 Uiso 1 1 calc R . .
C36 C -0.1195(4) 0.6807(4) 0.4322(2) 0.0573(11) Uani 1 1 d . . .
F7 F -0.2136(4) 0.6207(4) 0.4295(2) 0.0682(15) Uani 0.566(5) 1 d PDU D 1
F8 F -0.0393(5) 0.6513(7) 0.4709(4) 0.0790(19) Uani 0.566(5) 1 d PDU D 1
F9 F -0.1526(7) 0.7661(4) 0.4638(3) 0.0838(18) Uani 0.566(5) 1 d PDU D 1
F107 F -0.0357(6) 0.7568(6) 0.4865(3) 0.084(2) Uani 0.434(5) 1 d PDU D 2
F108 F -0.2015(6) 0.7133(9) 0.4522(4) 0.085(2) Uani 0.434(5) 1 d PDU D 2
F109 F -0.0736(9) 0.6032(6) 0.4557(5) 0.078(2) Uani 0.434(5) 1 d PDU D 2
C37 C -0.3019(3) 0.6313(2) 0.16401(18) 0.0363(7) Uani 1 1 d . . .
F10 F -0.38711(17) 0.6794(2) 0.18332(13) 0.0664(7) Uani 1 1 d U . .
F11 F -0.3369(2) 0.53459(16) 0.14052(13) 0.0635(7) Uani 1 1 d U . .
F12 F -0.28934(17) 0.6570(2) 0.10474(12) 0.0605(6) Uani 1 1 d U . .
C38 C 0.2276(2) 0.6775(2) 0.32145(15) 0.0267(6) Uani 1 1 d . . .
C39 C 0.3303(2) 0.7335(2) 0.35055(16) 0.0285(6) Uani 1 1 d . . .
H39 H 0.3427 0.7890 0.3327 0.034 Uiso 1 1 calc R . .
C40 C 0.4152(2) 0.7108(2) 0.40487(17) 0.0310(7) Uani 1 1 d . . .
C41 C 0.4009(3) 0.6317(2) 0.43339(17) 0.0349(7) Uani 1 1 d . . .
H41 H 0.4583 0.6174 0.4713 0.042 Uiso 1 1 calc R . .
C42 C 0.3004(3) 0.5738(2) 0.40499(18) 0.0359(7) Uani 1 1 d . E .
C43 C 0.2169(2) 0.5952(2) 0.34937(17) 0.0315(7) Uani 1 1 d . . .
H43 H 0.1501 0.5526 0.3295 0.038 Uiso 1 1 calc R . .
C44 C 0.5243(3) 0.7723(3) 0.43120(19) 0.0390(8) Uani 1 1 d . . .
F13 F 0.59245(17) 0.75233(18) 0.48978(13) 0.0607(6) Uani 1 1 d U . .
F14 F 0.57894(17) 0.75658(18) 0.37696(13) 0.0587(6) Uani 1 1 d U . .
F15 F 0.51202(17) 0.87054(15) 0.44954(12) 0.0510(5) Uani 1 1 d U . .
C45 C 0.2793(3) 0.4908(3) 0.4364(2) 0.0540(10) Uani 1 1 d . . .
F16 F 0.2289(9) 0.4070(7) 0.3802(5) 0.073(2) Uani 0.586(15) 1 d PDU E 1
F17 F 0.3653(6) 0.4700(7) 0.4835(5) 0.070(2) Uani 0.586(15) 1 d PDU E 1
F18 F 0.2025(7) 0.5128(7) 0.4764(6) 0.082(2) Uani 0.586(15) 1 d PDU E 1
F116 F 0.2515(13) 0.5282(9) 0.5014(6) 0.090(3) Uani 0.414(15) 1 d PDU E 2
F117 F 0.2008(9) 0.4247(11) 0.3991(7) 0.064(3) Uani 0.414(15) 1 d PDU E 2
F118 F 0.3716(7) 0.4370(9) 0.4479(8) 0.067(3) Uani 0.414(15) 1 d PDU E 2
C46 C 0.1448(2) 0.6203(2) 0.17841(15) 0.0265(6) Uani 1 1 d . . .
C47 C 0.2243(2) 0.6476(2) 0.14514(16) 0.0287(6) Uani 1 1 d . . .
H47 H 0.2642 0.7114 0.1666 0.034 Uiso 1 1 calc R . .
C48 C 0.2469(3) 0.5849(2) 0.08213(16) 0.0316(7) Uani 1 1 d . . .
C49 C 0.1919(3) 0.4899(2) 0.05047(17) 0.0347(7) Uani 1 1 d . . .
H49 H 0.2065 0.4465 0.0070 0.042 Uiso 1 1 calc R . .
C50 C 0.1160(3) 0.4600(2) 0.08342(17) 0.0327(7) Uani 1 1 d . F .
C51 C 0.0919(2) 0.5244(2) 0.14604(16) 0.0293(6) Uani 1 1 d . . .
H51 H 0.0381 0.5022 0.1671 0.035 Uiso 1 1 calc R . .
C52 C 0.3277(3) 0.6194(3) 0.04658(18) 0.0398(8) Uani 1 1 d . . .
F19 F 0.40831(19) 0.55719(19) 0.03836(15) 0.0666(7) Uani 1 1 d U . .
F20 F 0.2808(2) 0.6258(2) -0.02167(13) 0.0715(7) Uani 1 1 d U . .
F21 F 0.3809(2) 0.70823(19) 0.08474(14) 0.0730(8) Uani 1 1 d U . .
C53 C 0.0594(3) 0.3565(2) 0.05246(19) 0.0429(8) Uani 1 1 d . . .
F22 F 0.0350(9) 0.3249(5) -0.0193(3) 0.081(2) Uani 0.552(12) 1 d PDU F 1
F23 F 0.1099(8) 0.2917(9) 0.0816(6) 0.073(3) Uani 0.552(12) 1 d PDU F 1
F24 F -0.0462(6) 0.3524(5) 0.0660(6) 0.070(2) Uani 0.552(12) 1 d PDU F 1
F122 F 0.0873(11) 0.3025(11) 0.1011(6) 0.063(3) Uani 0.448(12) 1 d PDU F 2
F123 F -0.0422(7) 0.3515(7) 0.0275(7) 0.073(3) Uani 0.448(12) 1 d PDU F 2
F124 F 0.0998(11) 0.3022(6) -0.0060(6) 0.083(3) Uani 0.448(12) 1 d PDU F 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
P2 Rh1 B1 90.77(10) . . ?
P2 Rh1 P1 157.05(3) . . ?
B1 Rh1 P1 112.05(10) . . ?
P2 Rh1 H0A 82.6(13) . . ?
B1 Rh1 H0A 142.9(13) . . ?
P1 Rh1 H0A 77.7(13) . . ?
P2 Rh1 H0B 87.1(13) . . ?
B1 Rh1 H0B 142.0(13) . . ?
P1 Rh1 H0B 76.5(13) . . ?
H0A Rh1 H0B 74.4(18) . . ?
P2 Rh1 H1A 95.0(11) . . ?
B1 Rh1 H1A 32.5(8) . . ?
P1 Rh1 H1A 103.0(11) . . ?
H0A Rh1 H1A 111.5(15) . . ?
H0B Rh1 H1A 174.0(15) . . ?
P2 Rh1 H1B 99.0(11) . . ?
B1 Rh1 H1B 32.4(8) . . ?
P1 Rh1 H1B 101.7(11) . . ?
H0A Rh1 H1B 174.6(15) . . ?
H0B Rh1 H1B 110.8(15) . . ?
H1A Rh1 H1B 63.3(16) . . ?
C10 P1 C4 104.09(19) . . ?
C10 P1 C7 104.9(2) . . ?
C4 P1 C7 103.74(17) . . ?
C10 P1 Rh1 113.44(13) . . ?
C4 P1 Rh1 113.13(12) . . ?
C7 P1 Rh1 116.32(12) . . ?
C113 P2 C16 90.3(9) . . ?
C113 P2 C19 104.3(11) . . ?
C16 P2 C19 105.3(4) . . ?
C113 P2 C13 12.8(9) . . ?
C16 P2 C13 103.1(4) . . ?
C19 P2 C13 100.9(3) . . ?
C113 P2 C116 104.6(11) . . ?
C16 P2 C116 14.4(9) . . ?
C19 P2 C116 102.6(10) . . ?
C13 P2 C116 117.4(9) . . ?
C113 P2 Rh1 119.7(11) . . ?
C16 P2 Rh1 119.4(3) . . ?
C19 P2 Rh1 114.43(12) . . ?
C13 P2 Rh1 111.6(3) . . ?
C116 P2 Rh1 109.6(8) . . ?
N1 B1 Rh1 137.2(2) . . ?
N1 B1 H1A 110.6(17) . . ?
Rh1 B1 H1A 55.2(17) . . ?
N1 B1 H1B 108.0(17) . . ?
Rh1 B1 H1B 50.9(16) . . ?
H1A B1 H1B 103(2) . . ?
N1 B1 H1C 102.9(18) . . ?
Rh1 B1 H1C 119.7(18) . . ?
H1A B1 H1C 116(2) . . ?
H1B B1 H1C 116(2) . . ?
C2 N1 C1 109.1(3) . . ?
C2 N1 C3 108.5(3) . . ?
C1 N1 C3 108.3(4) . . ?
C2 N1 B1 109.6(3) . . ?
C1 N1 B1 113.4(3) . . ?
C3 N1 B1 107.8(3) . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
N1 C1 H1F 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 110.0(3) . . ?
C6 C4 P1 116.4(3) . . ?
C5 C4 P1 112.5(3) . . ?
C6 C4 H4 105.7 . . ?
C5 C4 H4 105.7 . . ?
P1 C4 H4 105.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C9 109.9(3) . . ?
C8 C7 P1 112.8(3) . . ?
C9 C7 P1 117.3(3) . . ?
C8 C7 H7 105.2 . . ?
C9 C7 H7 105.2 . . ?
P1 C7 H7 105.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 110.9(4) . . ?
C11 C10 P1 113.6(3) . . ?
C12 C10 P1 112.2(3) . . ?
C11 C10 H10 106.5 . . ?
C12 C10 H10 106.5 . . ?
P1 C10 H10 106.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 108.9(8) . . ?
C14 C13 P2 113.5(6) . . ?
C15 C13 P2 112.0(7) . . ?
C14 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
P2 C13 H13 107.3 . . ?
C114 C113 C115 107(2) . . ?
C114 C113 P2 117.3(18) . . ?
C115 C113 P2 109.5(19) . . ?
C114 C113 H113 107.6 . . ?
C115 C113 H113 107.6 . . ?
P2 C113 H113 107.6 . . ?
C113 C114 H11D 109.5 . . ?
C113 C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C113 C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C113 C115 H11G 109.5 . . ?
C113 C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
C113 C115 H11I 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C17 C16 C18 111.3(8) . . ?
C17 C16 P2 113.0(7) . . ?
C18 C16 P2 114.5(6) . . ?
C17 C16 H16 105.8 . . ?
C18 C16 H16 105.8 . . ?
P2 C16 H16 105.8 . . ?
C118 C116 C117 112(2) . . ?
C118 C116 P2 111.4(18) . . ?
C117 C116 P2 114.7(18) . . ?
C118 C116 H116 105.9 . . ?
C117 C116 H116 105.9 . . ?
P2 C116 H116 105.9 . . ?
C116 C117 H11J 109.5 . . ?
C116 C117 H11K 109.5 . . ?
H11J C117 H11K 109.5 . . ?
C116 C117 H11L 109.5 . . ?
H11J C117 H11L 109.5 . . ?
H11K C117 H11L 109.5 . . ?
C116 C118 H11M 109.5 . . ?
C116 C118 H11N 109.5 . . ?
H11M C118 H11N 109.5 . . ?
C116 C118 H11O 109.5 . . ?
H11M C118 H11O 109.5 . . ?
H11N C118 H11O 109.5 . . ?
C21 C19 C20 109.1(4) . . ?
C21 C19 P2 113.0(3) . . ?
C20 C19 P2 114.2(3) . . ?
C21 C19 H19 106.7 . . ?
C20 C19 H19 106.7 . . ?
P2 C19 H19 106.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 B2 C46 113.9(2) . . ?
C30 B2 C38 110.8(2) . . ?
C46 B2 C38 104.1(2) . . ?
C30 B2 C22 104.4(2) . . ?
C46 B2 C22 110.6(2) . . ?
C38 B2 C22 113.4(2) . . ?
C23 C22 C27 115.5(3) . . ?
C23 C22 B2 122.4(3) . . ?
C27 C22 B2 121.8(2) . . ?
C24 C23 C22 122.2(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C25 C24 C23 121.1(3) . . ?
C25 C24 C28 119.3(3) . . ?
C23 C24 C28 119.5(3) . . ?
C24 C25 C26 118.0(3) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 C29 120.2(3) . . ?
C27 C26 C29 119.2(3) . . ?
C26 C27 C22 122.5(3) . . ?
C26 C27 H27 118.7 . . ?
C22 C27 H27 118.7 . . ?
F103 C28 F2 73.6(5) . . ?
F103 C28 F101 111.3(6) . . ?
F2 C28 F101 117.2(8) . . ?
F103 C28 F1 127.1(6) . . ?
F2 C28 F1 109.5(5) . . ?
F101 C28 F1 18.5(6) . . ?
F103 C28 F3 34.2(6) . . ?
F2 C28 F3 105.1(4) . . ?
F101 C28 F3 85.2(5) . . ?
F1 C28 F3 103.6(4) . . ?
F103 C28 F102 104.3(5) . . ?
F2 C28 F102 30.8(4) . . ?
F101 C28 F102 103.4(6) . . ?
F1 C28 F102 89.0(6) . . ?
F3 C28 F102 133.9(5) . . ?
F103 C28 C24 112.9(5) . . ?
F2 C28 C24 116.9(4) . . ?
F101 C28 C24 116.9(7) . . ?
F1 C28 C24 111.4(5) . . ?
F3 C28 C24 109.2(3) . . ?
F102 C28 C24 106.6(5) . . ?
F105 C29 F6 77.7(6) . . ?
F105 C29 F5 117.6(10) . . ?
F6 C29 F5 108.5(9) . . ?
F105 C29 F106 109.3(10) . . ?
F6 C29 F106 122.2(10) . . ?
F5 C29 F106 16.4(13) . . ?
F105 C29 F104 106.5(6) . . ?
F6 C29 F104 29.6(4) . . ?
F5 C29 F104 89.1(8) . . ?
F106 C29 F104 105.3(9) . . ?
F105 C29 F4 24.3(7) . . ?
F6 C29 F4 101.5(6) . . ?
F5 C29 F4 105.5(8) . . ?
F106 C29 F4 92.7(9) . . ?
F104 C29 F4 129.4(6) . . ?
F105 C29 C26 116.3(6) . . ?
F6 C29 C26 115.6(4) . . ?
F5 C29 C26 115.3(9) . . ?
F106 C29 C26 111.5(10) . . ?
F104 C29 C26 107.4(5) . . ?
F4 C29 C26 109.1(5) . . ?
C31 C30 C35 115.4(3) . . ?
C31 C30 B2 122.4(3) . . ?
C35 C30 B2 122.0(2) . . ?
C32 C31 C30 122.5(3) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 C36 119.2(3) . . ?
C31 C32 C36 119.7(3) . . ?
C32 C33 C34 117.9(3) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 C37 118.5(3) . . ?
C35 C34 C37 120.2(3) . . ?
C34 C35 C30 122.0(3) . . ?
C34 C35 H35 119.0 . . ?
C30 C35 H35 119.0 . . ?
F108 C36 F8 125.4(6) . . ?
F108 C36 F9 41.4(5) . . ?
F8 C36 F9 115.6(6) . . ?
F108 C36 F109 118.4(7) . . ?
F8 C36 F109 32.8(4) . . ?
F9 C36 F109 135.4(5) . . ?
F108 C36 F7 55.5(6) . . ?
F8 C36 F7 105.8(5) . . ?
F9 C36 F7 96.7(5) . . ?
F109 C36 F7 77.1(6) . . ?
F108 C36 F107 97.9(6) . . ?
F8 C36 F107 62.4(5) . . ?
F9 C36 F107 61.6(5) . . ?
F109 C36 F107 94.6(6) . . ?
F7 C36 F107 139.6(4) . . ?
F108 C36 C32 119.2(5) . . ?
F8 C36 C32 115.4(4) . . ?
F9 C36 C32 111.0(4) . . ?
F109 C36 C32 112.5(5) . . ?
F7 C36 C32 110.4(4) . . ?
F107 C36 C32 109.3(4) . . ?
F12 C37 F10 106.3(3) . . ?
F12 C37 F11 106.4(3) . . ?
F10 C37 F11 105.6(3) . . ?
F12 C37 C34 113.3(3) . . ?
F10 C37 C34 112.4(3) . . ?
F11 C37 C34 112.3(3) . . ?
C39 C38 C43 115.4(3) . . ?
C39 C38 B2 124.6(3) . . ?
C43 C38 B2 119.9(3) . . ?
C40 C39 C38 122.3(3) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C41 C40 C39 121.1(3) . . ?
C41 C40 C44 119.8(3) . . ?
C39 C40 C44 119.0(3) . . ?
C40 C41 C42 118.0(3) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 H41 121.0 . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 C45 119.9(3) . . ?
C43 C42 C45 119.4(3) . . ?
C42 C43 C38 122.5(3) . . ?
C42 C43 H43 118.7 . . ?
C38 C43 H43 118.7 . . ?
F13 C44 F15 107.4(3) . . ?
F13 C44 F14 107.0(3) . . ?
F15 C44 F14 105.3(3) . . ?
F13 C44 C40 113.0(3) . . ?
F15 C44 C40 112.5(3) . . ?
F14 C44 C40 111.2(3) . . ?
F117 C45 F17 120.8(7) . . ?
F117 C45 F116 103.3(7) . . ?
F17 C45 F116 79.1(6) . . ?
F117 C45 F18 78.1(6) . . ?
F17 C45 F18 103.4(5) . . ?
F116 C45 F18 28.5(4) . . ?
F117 C45 F118 104.0(7) . . ?
F17 C45 F118 31.8(4) . . ?
F116 C45 F118 109.6(7) . . ?
F18 C45 F118 129.4(6) . . ?
F117 C45 F16 24.6(7) . . ?
F17 C45 F16 112.3(6) . . ?
F116 C45 F16 126.3(6) . . ?
F18 C45 F16 102.5(5) . . ?
F118 C45 F16 86.7(6) . . ?
F117 C45 C42 118.6(7) . . ?
F17 C45 C42 115.4(4) . . ?
F116 C45 C42 109.8(6) . . ?
F18 C45 C42 111.5(4) . . ?
F118 C45 C42 111.0(5) . . ?
F16 C45 C42 110.8(5) . . ?
C51 C46 C47 116.2(3) . . ?
C51 C46 B2 124.2(3) . . ?
C47 C46 B2 119.5(3) . . ?
C48 C47 C46 122.5(3) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C47 C48 C49 120.1(3) . . ?
C47 C48 C52 120.4(3) . . ?
C49 C48 C52 119.4(3) . . ?
C50 C49 C48 118.6(3) . . ?
C50 C49 H49 120.7 . . ?
C48 C49 H49 120.7 . . ?
C49 C50 C51 121.0(3) . . ?
C49 C50 C53 119.7(3) . . ?
C51 C50 C53 119.4(3) . . ?
C46 C51 C50 121.6(3) . . ?
C46 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
F20 C52 F21 106.6(3) . . ?
F20 C52 F19 104.8(3) . . ?
F21 C52 F19 105.0(3) . . ?
F20 C52 C48 112.9(3) . . ?
F21 C52 C48 113.9(3) . . ?
F19 C52 C48 112.9(3) . . ?
F123 C53 F23 123.3(7) . . ?
F123 C53 F22 70.6(6) . . ?
F23 C53 F22 110.7(6) . . ?
F123 C53 F122 110.9(8) . . ?
F23 C53 F122 22.6(8) . . ?
F22 C53 F122 127.6(7) . . ?
F123 C53 F124 105.4(6) . . ?
F23 C53 F124 79.8(7) . . ?
F22 C53 F124 37.7(4) . . ?
F122 C53 F124 101.6(7) . . ?
F123 C53 F24 32.4(5) . . ?
F23 C53 F24 103.5(6) . . ?
F22 C53 F24 101.5(5) . . ?
F122 C53 F24 84.6(7) . . ?
F124 C53 F24 131.0(5) . . ?
F123 C53 C50 115.8(5) . . ?
F23 C53 C50 114.2(5) . . ?
F22 C53 C50 113.9(4) . . ?
F122 C53 C50 111.4(6) . . ?
F124 C53 C50 110.7(4) . . ?
F24 C53 C50 111.9(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 2.3194(9) . ?
Rh1 B1 2.325(4) . ?
Rh1 P1 2.3259(9) . ?
Rh1 H0A 1.50(3) . ?
Rh1 H0B 1.50(3) . ?
Rh1 H1A 1.91(4) . ?
Rh1 H1B 1.82(4) . ?
P1 C10 1.856(4) . ?
P1 C4 1.863(4) . ?
P1 C7 1.874(4) . ?
P2 C113 1.75(3) . ?
P2 C16 1.808(10) . ?
P2 C19 1.855(4) . ?
P2 C13 1.921(10) . ?
P2 C116 1.95(3) . ?
B1 N1 1.604(5) . ?
B1 H1A 1.25(3) . ?
B1 H1B 1.25(3) . ?
B1 H1C 1.16(4) . ?
N1 C2 1.478(5) . ?
N1 C1 1.483(5) . ?
N1 C3 1.494(5) . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.524(5) . ?
C4 C5 1.533(5) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.521(6) . ?
C7 C9 1.534(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.515(7) . ?
C10 C12 1.523(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.503(13) . ?
C13 C15 1.537(10) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C113 C114 1.53(3) . ?
C113 C115 1.55(3) . ?
C113 H113 1.0000 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C16 C17 1.522(11) . ?
C16 C18 1.551(11) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C116 C118 1.55(3) . ?
C116 C117 1.56(3) . ?
C116 H116 1.0000 . ?
C117 H11J 0.9800 . ?
C117 H11K 0.9800 . ?
C117 H11L 0.9800 . ?
C118 H11M 0.9800 . ?
C118 H11N 0.9800 . ?
C118 H11O 0.9800 . ?
C19 C21 1.514(6) . ?
C19 C20 1.519(6) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
B2 C30 1.638(4) . ?
B2 C46 1.643(4) . ?
B2 C38 1.643(4) . ?
B2 C22 1.643(4) . ?
C22 C23 1.398(4) . ?
C22 C27 1.399(4) . ?
C23 C24 1.390(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(5) . ?
C24 C28 1.494(5) . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(4) . ?
C26 C29 1.494(5) . ?
C27 H27 0.9500 . ?
C28 F103 1.302(6) . ?
C28 F2 1.309(5) . ?
C28 F101 1.324(7) . ?
C28 F1 1.330(5) . ?
C28 F3 1.408(5) . ?
C28 F102 1.409(7) . ?
C29 F105 1.224(11) . ?
C29 F6 1.291(8) . ?
C29 F5 1.311(18) . ?
C29 F106 1.351(19) . ?
C29 F104 1.412(11) . ?
C29 F4 1.444(10) . ?
C30 C31 1.404(4) . ?
C30 C35 1.405(4) . ?
C31 C32 1.386(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(5) . ?
C32 C36 1.495(5) . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 C37 1.498(4) . ?
C35 H35 0.9500 . ?
C36 F108 1.221(8) . ?
C36 F8 1.230(7) . ?
C36 F9 1.299(7) . ?
C36 F109 1.350(9) . ?
C36 F7 1.413(6) . ?
C36 F107 1.469(8) . ?
C37 F12 1.327(4) . ?
C37 F10 1.331(4) . ?
C37 F11 1.331(4) . ?
C38 C39 1.397(4) . ?
C38 C43 1.404(4) . ?
C39 C40 1.392(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(4) . ?
C40 C44 1.497(4) . ?
C41 C42 1.387(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.391(4) . ?
C42 C45 1.486(5) . ?
C43 H43 0.9500 . ?
C44 F13 1.328(4) . ?
C44 F15 1.334(4) . ?
C44 F14 1.352(4) . ?
C45 F117 1.266(12) . ?
C45 F17 1.309(7) . ?
C45 F116 1.351(12) . ?
C45 F18 1.356(8) . ?
C45 F118 1.375(10) . ?
C45 F16 1.380(9) . ?
C46 C51 1.394(4) . ?
C46 C47 1.402(4) . ?
C47 C48 1.384(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(5) . ?
C48 C52 1.488(5) . ?
C49 C50 1.376(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.397(4) . ?
C50 C53 1.497(4) . ?
C51 H51 0.9500 . ?
C52 F20 1.327(4) . ?
C52 F21 1.330(4) . ?
C52 F19 1.336(4) . ?
C53 F123 1.228(9) . ?
C53 F23 1.272(11) . ?
C53 F22 1.291(6) . ?
C53 F122 1.334(13) . ?
C53 F124 1.386(8) . ?
C53 F24 1.402(8) . ?
