#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:27:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180080 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052682.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_7052682
loop_
_publ_author_name
'Man, Bradley Y.-W.'
'Bhadbhade, Mohan'
'Messerle, Barbara A.'
_publ_section_title
;
 Rhodium(i) complexes bearing N-donor ligands: catalytic activity
 towards intramolecular cyclization of alkynoic acids and ligand
 lability
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1730
_journal_paper_doi               10.1039/c1nj20094a
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C53 H40 B F24 N6 O Rh'
_chemical_formula_weight         1346.63
_chemical_name_systematic
;
?
;
_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                 100.7480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7477(4)
_cell_length_b                   17.6434(6)
_cell_length_c                   22.8544(7)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.35
_cell_measurement_theta_min      2.31
_cell_volume                     5446.2(3)
_computing_cell_refinement
;
APEX2(Bruker, 2007, Bruker AXS Inc.,Madison, USA)
;
_computing_data_collection
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_data_reduction
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_molecular_graphics    'SHELXTL-Plus. Sheldrick, G. M. (2008)'
_computing_structure_refinement  'SHELXL-97. Sheldrick, G. M. (2008)'
_computing_structure_solution    'SHELXS-97. Sheldrick, G. M. (2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Area Detector'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40489
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_correction_T_min  0.8915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.413
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         9583
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      1.519
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.2453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                7803
_reflns_number_total             9583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20094a.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7052682
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 0.24555(2) 0.465706(19) 0.410842(13) 0.02415(15) Uani 1 1 d . A 4
C1 C 0.4384(3) 0.5769(2) 0.36777(19) 0.0263(9) Uani 1 1 d . A 4
O1 O 0.5420(2) 0.57017(18) 0.36697(14) 0.0325(7) Uani 1 1 d . A 4
H1 H 0.5630 0.5284 0.3820 0.049 Uiso 1 1 calc R A 4
N11 N 0.3621(3) 0.53135(19) 0.45606(15) 0.0248(8) Uani 1 1 d . A 4
C12 C 0.4262(3) 0.5727(2) 0.43210(18) 0.0236(9) Uani 1 1 d . A 4
N13 N 0.4830(3) 0.6149(2) 0.47487(15) 0.0273(8) Uani 1 1 d . A 4
C14 C 0.4542(3) 0.5990(3) 0.52788(18) 0.0299(10) Uani 1 1 d . A 4
H14 H 0.4812 0.6200 0.5657 0.036 Uiso 1 1 calc R A 4
C15 C 0.3809(3) 0.5483(2) 0.51629(18) 0.0277(9) Uani 1 1 d . A 4
H15 H 0.3468 0.5271 0.5450 0.033 Uiso 1 1 calc R A 4
C16 C 0.5623(4) 0.6684(3) 0.4693(2) 0.0398(11) Uani 1 1 d . A 4
H16A H 0.6217 0.6403 0.4643 0.060 Uiso 1 1 calc R A 4
H16B H 0.5774 0.6996 0.5053 0.060 Uiso 1 1 calc R A 4
H16C H 0.5410 0.7011 0.4346 0.060 Uiso 1 1 calc R A 4
N21 N 0.3245(3) 0.46183(19) 0.34142(16) 0.0278(8) Uani 1 1 d . A 4
C22 C 0.3883(3) 0.5133(3) 0.32874(19) 0.0270(9) Uani 1 1 d . A 4
N23 N 0.4080(3) 0.5006(2) 0.27337(16) 0.0331(9) Uani 1 1 d . A 4
C24 C 0.3566(4) 0.4370(3) 0.2518(2) 0.0352(10) Uani 1 1 d . A 4
H24 H 0.3573 0.4134 0.2144 0.042 Uiso 1 1 calc R A 4
C25 C 0.3052(3) 0.4140(3) 0.2926(2) 0.0347(10) Uani 1 1 d . A 4
H25 H 0.2621 0.3715 0.2888 0.042 Uiso 1 1 calc R A 4
C26 C 0.4721(4) 0.5425(4) 0.2402(2) 0.0535(15) Uani 1 1 d . A 4
H26A H 0.4652 0.5970 0.2467 0.080 Uiso 1 1 calc R A 4
H26B H 0.4528 0.5313 0.1976 0.080 Uiso 1 1 calc R A 4
H26C H 0.5411 0.5273 0.2541 0.080 Uiso 1 1 calc R A 4
N31 N 0.4704(3) 0.6977(2) 0.32042(19) 0.0450(10) Uani 1 1 d . A 4
C32 C 0.4076(3) 0.6555(3) 0.34252(19) 0.0305(10) Uani 1 1 d . A 4
N33 N 0.3192(3) 0.6898(2) 0.34133(16) 0.0331(9) Uani 1 1 d . A 4
C34 C 0.3274(5) 0.7597(3) 0.3163(2) 0.0480(13) Uani 1 1 d . A 4
H34 H 0.2778 0.7978 0.3093 0.058 Uiso 1 1 calc R A 4
C35 C 0.4185(4) 0.7638(3) 0.3038(2) 0.0498(13) Uani 1 1 d . A 4
H35 H 0.4440 0.8062 0.2859 0.060 Uiso 1 1 calc R A 4
C36 C 0.2333(4) 0.6632(3) 0.3635(3) 0.0486(13) Uani 1 1 d . A 4
H36A H 0.2252 0.6086 0.3561 0.073 Uiso 1 1 calc R A 4
H36B H 0.1743 0.6900 0.3430 0.073 Uiso 1 1 calc R A 4
H36C H 0.2424 0.6728 0.4064 0.073 Uiso 1 1 calc R A 4
C41 C 0.1811(4) 0.4435(3) 0.4883(2) 0.0371(11) Uani 1 1 d . A 4
H41 H 0.2458 0.4458 0.5117 0.045 Uiso 1 1 calc R A 4
C42 C 0.1433(3) 0.5096(3) 0.4620(2) 0.0390(11) Uani 1 1 d . A 4
H42 H 0.1842 0.5533 0.4678 0.047 Uiso 1 1 calc R A 4
C43 C 0.0406(4) 0.5178(5) 0.4244(3) 0.071(2) Uani 1 1 d . A 4
H43A H -0.0067 0.4909 0.4448 0.085 Uiso 1 1 calc R A 4
H43B H 0.0226 0.5722 0.4230 0.085 Uiso 1 1 calc R A 4
C44 C 0.0276(4) 0.4897(5) 0.3636(3) 0.071(2) Uani 1 1 d . A 4
H44A H 0.0189 0.5337 0.3362 0.085 Uiso 1 1 calc R A 4
H44B H -0.0342 0.4596 0.3552 0.085 Uiso 1 1 calc R A 4
C45 C 0.1118(3) 0.4413(3) 0.3499(2) 0.0391(11) Uani 1 1 d . A 4
H45 H 0.1437 0.4588 0.3189 0.047 Uiso 1 1 calc R A 4
C46 C 0.1468(4) 0.3750(3) 0.3773(2) 0.0442(13) Uani 1 1 d . A 4
H46 H 0.2027 0.3516 0.3659 0.053 Uiso 1 1 calc R A 4
C47 C 0.1005(7) 0.3376(4) 0.4247(3) 0.091(3) Uani 1 1 d . A 4
H47A H 0.0277 0.3422 0.4133 0.109 Uiso 1 1 calc R A 4
H47B H 0.1169 0.2829 0.4256 0.109 Uiso 1 1 calc R A 4
C48 C 0.1302(5) 0.3675(4) 0.4836(2) 0.068(2) Uani 1 1 d . A 4
H48A H 0.1753 0.3305 0.5074 0.082 Uiso 1 1 calc R A 4
H48B H 0.0707 0.3717 0.5020 0.082 Uiso 1 1 calc R A 4
B1 B 0.7950(3) 0.5012(3) 0.1664(2) 0.0238(10) Uani 1 1 d . B 4
C51 C 0.7151(3) 0.4554(2) 0.11685(18) 0.0241(9) Uani 1 1 d . B 4
C52 C 0.7483(3) 0.4045(3) 0.07734(18) 0.0298(10) Uani 1 1 d . B 4
H52 H 0.8174 0.4006 0.0781 0.036 Uiso 1 1 calc R B 4
C53 C 0.6856(3) 0.3604(3) 0.03788(19) 0.0312(10) Uani 1 1 d . B 4
C54 C 0.5835(3) 0.3647(3) 0.03423(19) 0.0325(10) Uani 1 1 d . B 4
H54 H 0.5397 0.3350 0.0063 0.039 Uiso 1 1 calc R B 4
C55 C 0.5479(3) 0.4132(3) 0.07221(19) 0.0317(10) Uani 1 1 d . B 4
C56 C 0.6121(3) 0.4571(2) 0.11320(19) 0.0290(10) Uani 1 1 d . B 4
H56 H 0.5851 0.4892 0.1395 0.035 Uiso 1 1 calc R B 4
C57 C 0.7243(4) 0.3077(3) -0.0037(2) 0.0402(12) Uani 1 1 d . B 4
F51 F 0.8179(2) 0.2862(2) 0.01764(16) 0.0697(11) Uani 1 1 d . B 4
F52 F 0.7275(3) 0.3396(2) -0.05572(14) 0.0677(10) Uani 1 1 d . B 4
F53 F 0.6706(2) 0.24530(18) -0.01504(15) 0.0596(9) Uani 1 1 d . B 4
C58 C 0.4374(3) 0.4191(2) 0.06973(15) 0.0444(10) Uani 1 1 d DU B 4
F54A F 0.3857(8) 0.3751(6) 0.0278(4) 0.047(2) Uani 0.33 1 d PDU C 1
F54B F 0.3835(11) 0.4038(7) 0.0163(3) 0.044(2) Uani 0.33 1 d PDU C 1
F54C F 0.3906(12) 0.4321(13) 0.0142(3) 0.111(9) Uani 0.33 1 d PD C 1
F55A F 0.4048(8) 0.4896(3) 0.0590(5) 0.052(2) Uani 0.33 1 d PDU D 2
F55B F 0.4136(11) 0.4899(3) 0.0830(5) 0.042(2) Uani 0.33 1 d PDU D 2
F55C F 0.4065(12) 0.4717(9) 0.1039(8) 0.125(11) Uani 0.33 1 d PD D 2
F56A F 0.4135(8) 0.3983(7) 0.1213(3) 0.043(2) Uani 0.33 1 d PDU E 3
F56B F 0.4033(10) 0.3742(6) 0.1084(4) 0.044(2) Uani 0.33 1 d PDU E 3
F56C F 0.4044(11) 0.3527(6) 0.0859(11) 0.199(17) Uani 0.33 1 d PD E 3
C61 C 0.7486(3) 0.5753(2) 0.19470(18) 0.0246(9) Uani 1 1 d . . .
C62 C 0.6768(3) 0.6201(2) 0.16128(18) 0.0276(9) Uani 1 1 d . B .
H62 H 0.6537 0.6073 0.1207 0.033 Uiso 1 1 calc R . .
C63 C 0.6361(3) 0.6842(3) 0.18484(19) 0.0304(10) Uani 1 1 d . . .
C64 C 0.6690(3) 0.7047(2) 0.24361(19) 0.0283(9) Uani 1 1 d . B .
H64 H 0.6410 0.7470 0.2602 0.034 Uiso 1 1 calc R . .
C65 C 0.7435(3) 0.6625(2) 0.27769(17) 0.0247(9) Uani 1 1 d . . .
C66 C 0.7820(3) 0.5990(2) 0.25357(18) 0.0249(9) Uani 1 1 d . B .
H66 H 0.8328 0.5707 0.2780 0.030 Uiso 1 1 calc R . .
C67 C 0.5567(3) 0.7274(2) 0.14580(15) 0.0560(9) Uani 1 1 d DU B .
F10 F 0.7686(3) 0.7555(2) 0.35259(15) 0.0819(13) Uani 1 1 d . . .
F11 F 0.7279(2) 0.6451(2) 0.37676(12) 0.0682(11) Uani 1 1 d . . .
F12 F 0.8725(2) 0.6668(2) 0.36132(12) 0.0561(9) Uani 1 1 d . . .
C68 C 0.7785(3) 0.6824(3) 0.3416(2) 0.0348(10) Uani 1 1 d . B .
F61A F 0.4714(5) 0.6864(5) 0.1464(4) 0.0608(14) Uani 0.33 1 d PDU B 1
F61B F 0.4803(6) 0.6835(5) 0.1224(3) 0.0561(15) Uani 0.33 1 d PDU B 1
F61C F 0.5010(6) 0.6909(5) 0.1020(3) 0.0583(14) Uani 0.33 1 d PDU B 1
F62A F 0.5589(7) 0.7317(5) 0.0877(2) 0.0566(13) Uani 0.33 1 d PDU B 2
F62B F 0.5877(7) 0.7615(5) 0.1008(3) 0.0580(14) Uani 0.33 1 d PDU B 2
F62C F 0.6098(6) 0.7783(5) 0.1194(3) 0.0582(13) Uani 0.33 1 d PDU B 2
F63A F 0.5340(8) 0.7964(3) 0.1627(4) 0.0555(14) Uani 0.33 1 d PDU B 3
F63B F 0.5227(7) 0.7814(4) 0.1773(5) 0.0421(18) Uani 0.33 1 d PDU B 3
F63C F 0.5014(7) 0.7690(6) 0.1747(5) 0.0582(14) Uani 0.33 1 d PDU B 3
C71 C 0.8331(3) 0.4368(2) 0.21760(18) 0.0241(8) Uani 1 1 d . . .
C72 C 0.7817(3) 0.4237(2) 0.26430(18) 0.0253(9) Uani 1 1 d . B .
H72 H 0.7269 0.4553 0.2674 0.030 Uiso 1 1 calc R . .
C73 C 0.8075(3) 0.3667(2) 0.30615(19) 0.0299(10) Uani 1 1 d . . .
C74 C 0.8843(3) 0.3177(2) 0.30176(19) 0.0312(10) Uani 1 1 d . B .
H74 H 0.9019 0.2782 0.3301 0.037 Uiso 1 1 calc R . .
C75 C 0.9351(3) 0.3272(2) 0.25534(19) 0.0283(9) Uani 1 1 d . . .
C76 C 0.9097(3) 0.3858(2) 0.21425(18) 0.0266(9) Uani 1 1 d . B .
H76 H 0.9457 0.3912 0.1829 0.032 Uiso 1 1 calc R . .
C77 C 0.7531(3) 0.3596(2) 0.35696(16) 0.0478(8) Uani 1 1 d DU B .
F74 F 0.9849(2) 0.2226(2) 0.20544(18) 0.0766(12) Uani 1 1 d . . .
F75 F 1.0509(3) 0.23354(19) 0.29741(16) 0.0641(9) Uani 1 1 d . . .
F76 F 1.0932(2) 0.30751(18) 0.23274(15) 0.0532(8) Uani 1 1 d . . .
C78 C 1.0156(3) 0.2730(3) 0.2477(2) 0.0397(11) Uani 1 1 d . B .
F71A F 0.7692(7) 0.4256(3) 0.3878(4) 0.0491(13) Uani 0.33 1 d PDU B 1
F71B F 0.7949(6) 0.4004(5) 0.4036(3) 0.0461(13) Uani 0.33 1 d PDU B 1
F71C F 0.8093(5) 0.3603(5) 0.4106(3) 0.0510(13) Uani 0.33 1 d PDU B 1
F72A F 0.7953(6) 0.3071(4) 0.3958(3) 0.0507(13) Uani 0.33 1 d PDU B 2
F72B F 0.7422(7) 0.2891(3) 0.3756(4) 0.0503(13) Uani 0.33 1 d PDU B 2
F72C F 0.7054(6) 0.2915(3) 0.3528(4) 0.0468(13) Uani 0.33 1 d PDU B 2
F73A F 0.6582(4) 0.3490(5) 0.3444(4) 0.0537(13) Uani 0.33 1 d PDU B 3
F73B F 0.6597(4) 0.3863(4) 0.3407(4) 0.0389(12) Uani 0.33 1 d PDU B 3
F73C F 0.6800(5) 0.4097(4) 0.3569(4) 0.0524(13) Uani 0.33 1 d PDU B 3
C81 C 0.8849(3) 0.5347(2) 0.13612(19) 0.0251(9) Uani 1 1 d . . .
C82 C 0.9816(3) 0.5446(2) 0.16866(19) 0.0272(9) Uani 1 1 d . B .
H82 H 0.9963 0.5282 0.2089 0.033 Uiso 1 1 calc R . .
C83 C 1.0563(3) 0.5775(2) 0.1438(2) 0.0306(10) Uani 1 1 d . . .
C84 C 1.0377(3) 0.6026(3) 0.0856(2) 0.0378(11) Uani 1 1 d . B .
H84 H 1.0888 0.6250 0.0686 0.045 Uiso 1 1 calc R . .
C85 C 0.9435(3) 0.5945(3) 0.05264(19) 0.0345(10) Uani 1 1 d . . .
C86 C 0.8689(3) 0.5612(3) 0.07753(19) 0.0305(9) Uani 1 1 d . B .
H86 H 0.8047 0.5563 0.0538 0.037 Uiso 1 1 calc R . .
C87 C 1.1591(3) 0.5832(3) 0.1793(2) 0.0391(11) Uani 1 1 d . B .
F81 F 1.1968(3) 0.6517(2) 0.1792(2) 0.0931(15) Uani 1 1 d . . .
F82 F 1.2238(3) 0.5419(3) 0.1559(2) 0.0849(13) Uani 1 1 d . . .
F83 F 1.1685(2) 0.5602(3) 0.23450(15) 0.0785(12) Uani 1 1 d . . .
C88 C 0.9221(3) 0.6207(2) -0.01129(16) 0.0542(8) Uani 1 1 d DU B .
F84A F 0.9593(7) 0.5795(5) -0.0497(4) 0.0598(13) Uani 0.33 1 d PDU B 1
F84B F 0.9989(5) 0.5982(5) -0.0369(4) 0.0471(13) Uani 0.33 1 d PDU B 1
F84C F 0.9959(5) 0.6411(6) -0.0373(4) 0.0605(13) Uani 0.33 1 d PDU B 1
F85A F 0.9670(7) 0.6901(3) -0.0123(4) 0.0514(13) Uani 0.33 1 d PDU B 2
F85B F 0.9154(8) 0.6948(3) -0.0187(4) 0.0565(14) Uani 0.33 1 d PDU B 2
F85C F 0.8560(7) 0.6771(4) -0.0175(4) 0.0563(13) Uani 0.33 1 d PDU B 2
F86A F 0.8273(4) 0.6342(6) -0.0325(4) 0.0586(13) Uani 0.33 1 d PDU B 3
F86B F 0.8422(5) 0.5892(5) -0.0450(4) 0.0539(14) Uani 0.33 1 d PDU B 3
F86C F 0.8745(7) 0.5641(4) -0.0454(4) 0.0552(14) Uani 0.33 1 d PDU B 3
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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N21 Rh1 N11 86.23(14) . . ?
N21 Rh1 C45 90.22(16) . . ?
N11 Rh1 C45 157.46(18) . . ?
N21 Rh1 C42 156.77(18) . . ?
N11 Rh1 C42 92.92(17) . . ?
C45 Rh1 C42 81.71(18) . . ?
N21 Rh1 C46 95.05(17) . . ?
N11 Rh1 C46 165.17(18) . . ?
C45 Rh1 C46 37.4(2) . . ?
C42 Rh1 C46 91.7(2) . . ?
N21 Rh1 C41 166.04(18) . . ?
N11 Rh1 C41 95.15(16) . . ?
C45 Rh1 C41 93.62(18) . . ?
C42 Rh1 C41 37.2(2) . . ?
C46 Rh1 C41 80.13(19) . . ?
O1 C1 C12 107.4(3) . . ?
O1 C1 C22 105.9(3) . . ?
C12 C1 C22 114.5(3) . . ?
O1 C1 C32 106.0(3) . . ?
C12 C1 C32 109.8(3) . . ?
C22 C1 C32 112.7(4) . . ?
C1 O1 H1 109.5 . . ?
C12 N11 C15 106.0(4) . . ?
C12 N11 Rh1 127.1(3) . . ?
C15 N11 Rh1 126.5(3) . . ?
N11 C12 N13 109.9(4) . . ?
N11 C12 C1 128.8(4) . . ?
N13 C12 C1 121.4(4) . . ?
C12 N13 C14 107.5(4) . . ?
C12 N13 C16 129.0(4) . . ?
C14 N13 C16 123.4(4) . . ?
C15 C14 N13 107.1(4) . . ?
C15 C14 H14 126.5 . . ?
N13 C14 H14 126.5 . . ?
C14 C15 N11 109.5(4) . . ?
C14 C15 H15 125.2 . . ?
N11 C15 H15 125.2 . . ?
C22 N21 C25 106.0(4) . . ?
C22 N21 Rh1 126.9(3) . . ?
C25 N21 Rh1 125.8(3) . . ?
N21 C22 N23 110.0(4) . . ?
N21 C22 C1 128.5(4) . . ?
N23 C22 C1 121.5(4) . . ?
C22 N23 C24 107.0(4) . . ?
C22 N23 C26 129.8(4) . . ?
C24 N23 C26 123.2(4) . . ?
C25 C24 N23 107.5(4) . . ?
C25 C24 H24 126.2 . . ?
N23 C24 H24 126.2 . . ?
C24 C25 N21 109.4(4) . . ?
C24 C25 H25 125.3 . . ?
N21 C25 H25 125.3 . . ?
C32 N31 C35 104.0(4) . . ?
N31 C32 N33 113.1(4) . . ?
N31 C32 C1 120.3(4) . . ?
N33 C32 C1 126.6(4) . . ?
C32 N33 C34 105.5(4) . . ?
C32 N33 C36 129.5(4) . . ?
C34 N33 C36 125.0(4) . . ?
C35 C34 N33 106.9(5) . . ?
C35 C34 H34 126.5 . . ?
N33 C34 H34 126.5 . . ?
C34 C35 N31 110.5(5) . . ?
C34 C35 H35 124.8 . . ?
N31 C35 H35 124.8 . . ?
C42 C41 C48 126.5(5) . . ?
C42 C41 Rh1 70.5(3) . . ?
C48 C41 Rh1 111.1(3) . . ?
C42 C41 H41 116.8 . . ?
C48 C41 H41 116.8 . . ?
Rh1 C41 H41 88.3 . . ?
C41 C42 C43 124.5(6) . . ?
C41 C42 Rh1 72.3(3) . . ?
C43 C42 Rh1 111.3(3) . . ?
C41 C42 H42 117.7 . . ?
C43 C42 H42 117.7 . . ?
Rh1 C42 H42 86.4 . . ?
C44 C43 C42 116.4(5) . . ?
C44 C43 H43A 108.2 . . ?
C42 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
C42 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
C43 C44 C45 115.2(5) . . ?
C43 C44 H44A 108.5 . . ?
C45 C44 H44A 108.5 . . ?
C43 C44 H44B 108.5 . . ?
C45 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C46 C45 C44 127.0(5) . . ?
C46 C45 Rh1 71.8(3) . . ?
C44 C45 Rh1 110.4(4) . . ?
C46 C45 H45 116.5 . . ?
C44 C45 H45 116.5 . . ?
Rh1 C45 H45 87.7 . . ?
C45 C46 C47 122.9(6) . . ?
C45 C46 Rh1 70.9(3) . . ?
C47 C46 Rh1 113.1(4) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 H46 118.6 . . ?
Rh1 C46 H46 86.1 . . ?
C48 C47 C46 115.5(5) . . ?
C48 C47 H47A 108.4 . . ?
C46 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C46 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 C41 116.1(5) . . ?
C47 C48 H48A 108.3 . . ?
C41 C48 H48A 108.3 . . ?
C47 C48 H48B 108.3 . . ?
C41 C48 H48B 108.3 . . ?
H48A C48 H48B 107.4 . . ?
C81 B1 C51 110.4(3) . . ?
C81 B1 C61 105.1(3) . . ?
C51 B1 C61 114.0(3) . . ?
C81 B1 C71 112.6(3) . . ?
C51 B1 C71 103.5(3) . . ?
C61 B1 C71 111.4(3) . . ?
C56 C51 C52 114.8(4) . . ?
C56 C51 B1 124.8(4) . . ?
C52 C51 B1 120.2(4) . . ?
C53 C52 C51 123.1(4) . . ?
C53 C52 H52 118.5 . . ?
C51 C52 H52 118.5 . . ?
C52 C53 C54 120.8(4) . . ?
C52 C53 C57 121.1(4) . . ?
C54 C53 C57 118.1(4) . . ?
C55 C54 C53 118.1(4) . . ?
C55 C54 H54 121.0 . . ?
C53 C54 H54 121.0 . . ?
C54 C55 C56 121.0(4) . . ?
C54 C55 C58 119.5(4) . . ?
C56 C55 C58 119.5(4) . . ?
C55 C56 C51 122.2(4) . . ?
C55 C56 H56 118.9 . . ?
C51 C56 H56 118.9 . . ?
F52 C57 F53 106.8(4) . . ?
F52 C57 F51 104.9(4) . . ?
F53 C57 F51 107.3(4) . . ?
F52 C57 C53 112.5(4) . . ?
F53 C57 C53 112.9(4) . . ?
F51 C57 C53 112.0(4) . . ?
F54B F54A F54C 11.3(8) . . ?
F54C F54B F54A 156.2(13) . . ?
F54B F54C F54A 12.5(7) . . ?
F55B F55A F55C 21.0(18) . . ?
F55A F55B F55C 140(3) . . ?
F55B F55C F55A 18.8(16) . . ?
F56B F56A F56C 14.8(11) . . ?
F56A F56B F56C 153.1(18) . . ?
F56B F56C F56A 12.0(8) . . ?
C62 C61 C66 115.6(4) . . ?
C62 C61 B1 122.0(4) . . ?
C66 C61 B1 122.3(4) . . ?
C61 C62 C63 122.8(4) . . ?
C61 C62 H62 118.6 . . ?
C63 C62 H62 118.6 . . ?
C64 C63 C62 119.9(4) . . ?
C64 C63 C67 121.4(4) . . ?
C62 C63 C67 118.7(4) . . ?
C65 C64 C63 118.7(4) . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
C64 C65 C66 120.3(4) . . ?
C64 C65 C68 119.7(4) . . ?
C66 C65 C68 119.9(4) . . ?
C65 C66 C61 122.5(4) . . ?
C65 C66 H66 118.7 . . ?
C61 C66 H66 118.7 . . ?
F61C C67 F63C 110.2(4) . . ?
F61C C67 F62B 81.8(5) . . ?
F63C C67 F62B 115.7(9) . . ?
F61C C67 F63B 123.4(8) . . ?
F63C C67 F63B 15.7(7) . . ?
F62B C67 F63B 106.9(4) . . ?
F61C C67 F63A 122.4(7) . . ?
F63C C67 F63A 32.6(6) . . ?
F62B C67 F63A 86.4(6) . . ?
F63B C67 F63A 20.5(6) . . ?
F61C C67 F61B 26.3(4) . . ?
F63C C67 F61B 92.3(7) . . ?
F62B C67 F61B 107.1(4) . . ?
F63B C67 F61B 107.6(4) . . ?
F63A C67 F61B 115.9(8) . . ?
F61C C67 F62A 52.3(5) . . ?
F63C C67 F62A 125.9(7) . . ?
F62B C67 F62A 30.0(4) . . ?
F63B C67 F62A 124.9(7) . . ?
F63A C67 F62A 106.6(4) . . ?
F61B C67 F62A 78.3(4) . . ?
F61C C67 F62C 105.7(4) . . ?
F63C C67 F62C 105.0(4) . . ?
F62B C67 F62C 23.9(4) . . ?
F63B C67 F62C 92.2(7) . . ?
F63A C67 F62C 72.5(6) . . ?
F61B C67 F62C 130.5(5) . . ?
F62A C67 F62C 53.9(5) . . ?
F61C C67 F61A 51.2(5) . . ?
F63C C67 F61A 73.5(6) . . ?
F62B C67 F61A 129.9(5) . . ?
F63B C67 F61A 89.1(6) . . ?
F63A C67 F61A 103.3(4) . . ?
F61B C67 F61A 24.9(4) . . ?
F62A C67 F61A 102.5(4) . . ?
F62C C67 F61A 150.8(5) . . ?
F61C C67 C63 117.8(5) . . ?
F63C C67 C63 114.4(6) . . ?
F62B C67 C63 113.1(5) . . ?
F63B C67 C63 109.6(6) . . ?
F63A C67 C63 118.7(5) . . ?
F61B C67 C63 112.3(5) . . ?
F62A C67 C63 118.5(5) . . ?
F62C C67 C63 102.1(5) . . ?
F61A C67 C63 104.8(5) . . ?
F12 C68 F10 105.5(4) . . ?
F12 C68 F11 106.2(4) . . ?
F10 C68 F11 106.4(4) . . ?
F12 C68 C65 113.8(4) . . ?
F10 C68 C65 112.9(4) . . ?
F11 C68 C65 111.4(4) . . ?
F61B F61A F61C 12.1(5) . . ?
F61B F61A C67 73.1(5) . . ?
F61C F61A C67 61.3(3) . . ?
F61A F61B F61C 156.1(10) . . ?
F61A F61B C67 82.0(6) . . ?
F61C F61B C67 74.6(5) . . ?
F61B F61C F61A 11.8(6) . . ?
F61B F61C C67 79.0(6) . . ?
F61A F61C C67 67.5(4) . . ?
F62B F62A F62C 10.4(6) . . ?
F62B F62A C67 74.4(5) . . ?
F62C F62A C67 64.3(3) . . ?
F62C F62B F62A 156.6(12) . . ?
F62C F62B C67 81.8(6) . . ?
F62A F62B C67 75.6(5) . . ?
F62B F62C F62A 12.9(7) . . ?
F62B F62C C67 74.3(6) . . ?
F62A F62C C67 61.8(3) . . ?
F63C F63A C67 72.8(5) . . ?
F63A F63C C67 74.6(5) . . ?
C76 C71 C72 115.3(4) . . ?
C76 C71 B1 123.3(4) . . ?
C72 C71 B1 121.0(4) . . ?
C73 C72 C71 122.8(4) . . ?
C73 C72 H72 118.6 . . ?
C71 C72 H72 118.6 . . ?
C74 C73 C72 120.2(4) . . ?
C74 C73 C77 120.2(4) . . ?
C72 C73 C77 119.6(4) . . ?
C73 C74 C75 118.8(4) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C74 C75 C76 120.4(4) . . ?
C74 C75 C78 120.0(4) . . ?
C76 C75 C78 119.5(4) . . ?
C75 C76 C71 122.4(4) . . ?
C75 C76 H76 118.8 . . ?
C71 C76 H76 118.8 . . ?
F73A C77 F71C 126.7(6) . . ?
F73A C77 F71B 121.6(6) . . ?
F71C C77 F71B 32.7(4) . . ?
F73A C77 F72B 76.6(5) . . ?
F71C C77 F72B 78.1(4) . . ?
F71B C77 F72B 107.9(4) . . ?
F73A C77 F72A 110.0(4) . . ?
F71C C77 F72A 44.4(4) . . ?
F71B C77 F72A 76.9(4) . . ?
F72B C77 F72A 37.0(4) . . ?
F73A C77 F73C 51.0(5) . . ?
F71C C77 F73C 107.7(4) . . ?
F71B C77 F73C 81.6(5) . . ?
F72B C77 F73C 119.2(6) . . ?
F72A C77 F73C 133.7(6) . . ?
F73A C77 F73B 28.9(4) . . ?
F71C C77 F73B 127.7(6) . . ?
F71B C77 F73B 106.1(4) . . ?
F72B C77 F73B 104.8(4) . . ?
F72A C77 F73B 134.0(5) . . ?
F73C C77 F73B 25.3(4) . . ?
F73A C77 F71A 107.4(4) . . ?
F71C C77 F71A 60.0(4) . . ?
F71B C77 F71A 27.4(4) . . ?
F72B C77 F71A 130.7(5) . . ?
F72A C77 F71A 104.0(4) . . ?
F73C C77 F71A 58.9(5) . . ?
F73B C77 F71A 84.2(5) . . ?
F73A C77 F72C 53.6(5) . . ?
F71C C77 F72C 105.3(4) . . ?
F71B C77 F72C 131.7(5) . . ?
F72B C77 F72C 28.2(4) . . ?
F72A C77 F72C 65.1(4) . . ?
F73C C77 F72C 103.4(4) . . ?
F73B C77 F72C 82.4(5) . . ?
F71A C77 F72C 145.3(6) . . ?
F73A C77 C73 117.8(5) . . ?
F71C C77 C73 115.3(5) . . ?
F71B C77 C73 112.0(5) . . ?
F72B C77 C73 115.3(5) . . ?
F72A C77 C73 110.7(4) . . ?
F73C C77 C73 115.3(5) . . ?
F73B C77 C73 110.1(4) . . ?
F71A C77 C73 105.9(5) . . ?
F72C C77 C73 108.8(4) . . ?
F74 C78 F76 106.3(4) . . ?
F74 C78 F75 106.6(4) . . ?
F76 C78 F75 105.9(4) . . ?
F74 C78 C75 111.8(4) . . ?
F76 C78 C75 112.6(4) . . ?
F75 C78 C75 113.1(4) . . ?
F71B F71A F71C 15.2(4) . . ?
F71B F71A C77 73.5(5) . . ?
F71C F71A C77 58.6(3) . . ?
F71A F71B F71C 151.9(8) . . ?
F71A F71B C77 79.1(5) . . ?
F71C F71B C77 73.3(4) . . ?
F71B F71C C77 74.0(4) . . ?
F71B F71C F71A 12.9(4) . . ?
C77 F71C F71A 61.3(3) . . ?
F72B F72A C77 71.2(4) . . ?
F72B F72A F72C 13.2(4) . . ?
C77 F72A F72C 58.3(3) . . ?
F72C F72B F72A 149.7(9) . . ?
F72C F72B C77 78.5(5) . . ?
F72A F72B C77 71.8(4) . . ?
F72B F72C C77 73.3(5) . . ?
F72B F72C F72A 17.1(5) . . ?
C77 F72C F72A 56.6(3) . . ?
F73B F73A F73C 23.5(9) . . ?
F73B F73A C77 80.4(5) . . ?
F73C F73A C77 66.4(4) . . ?
F73C F73B F73A 129.7(16) . . ?
F73C F73B C77 75.9(5) . . ?
F73A F73B C77 70.7(5) . . ?
F73B F73C F73A 26.8(9) . . ?
F73B F73C C77 78.8(6) . . ?
F73A F73C C77 62.6(3) . . ?
C86 C81 C82 115.4(4) . . ?
C86 C81 B1 122.0(4) . . ?
C82 C81 B1 122.3(4) . . ?
C83 C82 C81 122.2(4) . . ?
C83 C82 H82 118.9 . . ?
C81 C82 H82 118.9 . . ?
C84 C83 C82 120.7(4) . . ?
C84 C83 C87 119.1(4) . . ?
C82 C83 C87 120.1(4) . . ?
C85 C84 C83 118.6(4) . . ?
C85 C84 H84 120.7 . . ?
C83 C84 H84 120.7 . . ?
C84 C85 C86 120.6(4) . . ?
C84 C85 C88 119.4(4) . . ?
C86 C85 C88 120.0(4) . . ?
C85 C86 C81 122.5(4) . . ?
C85 C86 H86 118.8 . . ?
C81 C86 H86 118.8 . . ?
F83 C87 F81 108.5(5) . . ?
F83 C87 F82 105.3(4) . . ?
F81 C87 F82 102.1(4) . . ?
F83 C87 C83 114.5(4) . . ?
F81 C87 C83 113.2(4) . . ?
F82 C87 C83 112.3(4) . . ?
F84A C88 F84C 54.7(5) . . ?
F84A C88 F85B 119.3(7) . . ?
F84C C88 F85B 73.3(5) . . ?
F84A C88 F86A 109.5(4) . . ?
F84C C88 F86A 125.0(6) . . ?
F85B C88 F86A 74.6(5) . . ?
F84A C88 F85C 133.0(6) . . ?
F84C C88 F85C 108.3(4) . . ?
F85B C88 F85C 38.7(4) . . ?
F86A C88 F85C 39.2(4) . . ?
F84A C88 F86B 76.4(5) . . ?
F84C C88 F86B 118.1(6) . . ?
F85B C88 F86B 107.9(4) . . ?
F86A C88 F86B 38.6(4) . . ?
F85C C88 F86B 77.3(5) . . ?
F84A C88 F84B 28.4(4) . . ?
F84C C88 F84B 32.9(4) . . ?
F85B C88 F84B 106.0(4) . . ?
F86A C88 F84B 133.3(6) . . ?
F85C C88 F84B 137.7(5) . . ?
F86B C88 F84B 104.5(4) . . ?
F84A C88 F86C 54.2(5) . . ?
F84C C88 F86C 105.7(4) . . ?
F85B C88 F86C 129.9(6) . . ?
F86A C88 F86C 65.5(5) . . ?
F85C C88 F86C 104.0(4) . . ?
F86B C88 F86C 26.9(4) . . ?
F84B C88 F86C 82.4(5) . . ?
F84A C88 F85A 104.5(4) . . ?
F84C C88 F85A 50.5(5) . . ?
F85B C88 F85A 30.1(4) . . ?
F86A C88 F85A 104.4(4) . . ?
F85C C88 F85A 68.5(5) . . ?
F86B C88 F85A 133.1(5) . . ?
F84B C88 F85A 82.3(5) . . ?
F86C C88 F85A 144.7(6) . . ?
F84A C88 C85 116.6(5) . . ?
F84C C88 C85 119.6(5) . . ?
F85B C88 C85 115.1(5) . . ?
F86A C88 C85 114.2(5) . . ?
F85C C88 C85 109.6(5) . . ?
F86B C88 C85 114.9(5) . . ?
F84B C88 C85 107.5(5) . . ?
F86C C88 C85 108.4(5) . . ?
F85A C88 C85 106.4(5) . . ?
F84B F84A F84C 33.9(9) . . ?
F84B F84A C88 79.4(5) . . ?
F84C F84A C88 62.8(3) . . ?
F84A F84B F84C 117.2(15) . . ?
F84A F84B C88 72.2(5) . . ?
F84C F84B C88 70.7(4) . . ?
F84B F84C F84A 28.9(8) . . ?
F84B F84C C88 76.5(5) . . ?
F84A F84C C88 62.5(3) . . ?
F85B F85A C88 70.6(4) . . ?
F85B F85A F85C 17.1(6) . . ?
C88 F85A F85C 54.7(3) . . ?
F85A F85B F85C 149.4(10) . . ?
F85A F85B C88 79.2(5) . . ?
F85C F85B C88 71.8(4) . . ?
F85B F85C C88 69.5(4) . . ?
F85B F85C F85A 13.5(5) . . ?
C88 F85C F85A 56.9(3) . . ?
F86B F86A C88 71.6(4) . . ?
F86B F86A F86C 13.3(4) . . ?
C88 F86A F86C 58.3(3) . . ?
F86C F86B F86A 148.0(8) . . ?
F86C F86B C88 78.2(6) . . ?
F86A F86B C88 69.8(4) . . ?
F86B F86C C88 74.9(5) . . ?
F86B F86C F86A 18.8(5) . . ?
C88 F86C F86A 56.1(3) . . ?
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 N21 2.084(4) . ?
Rh1 N11 2.088(4) . ?
Rh1 C45 2.134(4) . ?
Rh1 C42 2.135(4) . ?
Rh1 C46 2.145(5) . ?
Rh1 C41 2.157(4) . ?
C1 O1 1.434(5) . ?
C1 C12 1.512(6) . ?
C1 C22 1.517(6) . ?
C1 C32 1.531(6) . ?
O1 H1 0.8400 . ?
N11 C12 1.337(5) . ?
N11 C15 1.385(5) . ?
C12 N13 1.355(5) . ?
N13 C14 1.372(5) . ?
N13 C16 1.466(6) . ?
C14 C15 1.337(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N21 C22 1.331(6) . ?
N21 C25 1.384(6) . ?
C22 N23 1.361(5) . ?
N23 C24 1.368(6) . ?
N23 C26 1.466(6) . ?
C24 C25 1.334(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N31 C32 1.311(6) . ?
N31 C35 1.383(7) . ?
C32 N33 1.353(6) . ?
N33 C34 1.372(6) . ?
N33 C36 1.447(6) . ?
C34 C35 1.339(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C42 1.368(8) . ?
C41 C48 1.507(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.516(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.455(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.518(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.370(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.508(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.433(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
B1 C81 1.635(6) . ?
B1 C51 1.637(6) . ?
B1 C61 1.639(6) . ?
B1 C71 1.646(6) . ?
C51 C56 1.403(6) . ?
C51 C52 1.408(6) . ?
C52 C53 1.368(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(6) . ?
C53 C57 1.497(6) . ?
C54 C55 1.372(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(6) . ?
C55 C58 1.513(5) . ?
C56 H56 0.9500 . ?
C57 F52 1.323(6) . ?
C57 F53 1.324(6) . ?
C57 F51 1.343(6) . ?
F54A F54B 0.569(14) . ?
F54A F54C 1.059(18) . ?
F54B F54C 0.51(2) . ?
F55A F55B 0.538(13) . ?
F55A F55C 1.068(17) . ?
F55B F55C 0.60(2) . ?
F56A F56B 0.521(12) . ?
F56A F56C 1.129(19) . ?
F56B F56C 0.64(2) . ?
C61 C62 1.379(6) . ?
C61 C66 1.402(6) . ?
C62 C63 1.412(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(6) . ?
C63 C67 1.484(6) . ?
C64 C65 1.383(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.397(6) . ?
C65 C68 1.491(6) . ?
C66 H66 0.9500 . ?
C67 F61C 1.310(4) . ?
C67 F63C 1.320(4) . ?
C67 F62B 1.330(4) . ?
C67 F63B 1.331(4) . ?
C67 F63A 1.333(4) . ?
C67 F61B 1.334(4) . ?
C67 F62A 1.337(4) . ?
C67 F62C 1.367(4) . ?
C67 F61A 1.380(4) . ?
F10 C68 1.325(6) . ?
F11 C68 1.332(5) . ?
F12 C68 1.315(5) . ?
F61A F61B 0.587(10) . ?
F61A F61C 1.164(10) . ?
F61B F61C 0.603(10) . ?
F62A F62B 0.691(10) . ?
F62A F62C 1.225(10) . ?
F62B F62C 0.560(9) . ?
F63A F63C 0.745(14) . ?
C71 C76 1.397(6) . ?
C71 C72 1.405(6) . ?
C72 C73 1.388(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.382(6) . ?
C73 C77 1.499(5) . ?
C74 C75 1.385(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.397(6) . ?
C75 C78 1.497(6) . ?
C76 H76 0.9500 . ?
C77 F73A 1.296(4) . ?
C77 F71C 1.321(4) . ?
C77 F71B 1.326(4) . ?
C77 F72B 1.333(4) . ?
C77 F72A 1.338(4) . ?
C77 F73C 1.339(4) . ?
C77 F73B 1.354(4) . ?
C77 F71A 1.357(4) . ?
C77 F72C 1.364(4) . ?
F74 C78 1.323(6) . ?
F75 C78 1.343(6) . ?
F76 C78 1.329(5) . ?
F71A F71B 0.636(9) . ?
F71A F71C 1.340(9) . ?
F71B F71C 0.745(9) . ?
F72A F72B 0.848(9) . ?
F72A F72C 1.454(9) . ?
F72B F72C 0.657(9) . ?
F73A F73B 0.664(9) . ?
F73A F73C 1.135(10) . ?
F73B F73C 0.589(10) . ?
C81 C86 1.396(6) . ?
C81 C82 1.408(6) . ?
C82 C83 1.390(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.380(7) . ?
C83 C87 1.496(6) . ?
C84 C85 1.380(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.392(6) . ?
C85 C88 1.508(6) . ?
C86 H86 0.9500 . ?
C87 F83 1.309(6) . ?
C87 F81 1.316(6) . ?
C87 F82 1.335(6) . ?
C88 F84A 1.315(4) . ?
C88 F84C 1.318(4) . ?
C88 F85B 1.318(4) . ?
C88 F86A 1.325(4) . ?
C88 F85C 1.337(4) . ?
C88 F86B 1.340(4) . ?
C88 F84B 1.358(4) . ?
C88 F86C 1.358(4) . ?
C88 F85A 1.373(4) . ?
F84A F84B 0.658(10) . ?
F84A F84C 1.210(10) . ?
F84B F84C 0.758(10) . ?
F85A F85B 0.701(10) . ?
F85A F85C 1.525(9) . ?
F85B F85C 0.879(9) . ?
F86A F86B 0.882(10) . ?
F86A F86C 1.453(9) . ?
F86B F86C 0.628(10) . ?
