#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052684.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_7052684
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_moiety         'C32 H12 B F24, C23 H23 N7 Rh, 0.5 (C6 H14)'
_chemical_formula_sum            'C58 H42 B F24 N7 Rh'
_chemical_formula_weight         1406.71
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.9690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.121(2)
_cell_length_b                   12.7579(7)
_cell_length_c                   24.5524(12)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      2.26
_cell_volume                     12246.8(11)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Diffractometer'
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41524
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_correction_T_min  0.8844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             5640
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         10754
_refine_ls_number_restraints     489
_refine_ls_restrained_S_all      1.440
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.002
_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+0.4249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                8605
_reflns_number_total             10754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20094a.txt
_cod_data_source_block           4a
_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_cell_volume        12246.9(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7052684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.424567(8) 0.71434(3) 0.503839(13) 0.02591(15) Uani 1 1 d . . .
N1 N 0.44233(13) 0.2927(4) 0.6059(2) 0.0636(15) Uani 1 1 d . . .
H1A H 0.4539 0.2924 0.6409 0.076 Uiso 1 1 calc R . .
H1B H 0.4441 0.2396 0.5839 0.076 Uiso 1 1 calc R . .
C1 C 0.35230(10) 0.6293(3) 0.52189(15) 0.0230(9) Uani 1 1 d . . .
C2 C 0.37806(10) 0.5436(3) 0.54355(16) 0.0247(9) Uani 1 1 d . . .
C3 C 0.38122(11) 0.4589(3) 0.50951(18) 0.0307(10) Uani 1 1 d . . .
H3 H 0.3688 0.4580 0.4717 0.037 Uiso 1 1 calc R . .
C4 C 0.40243(12) 0.3759(4) 0.5305(2) 0.0398(12) Uani 1 1 d . . .
H4 H 0.4042 0.3178 0.5071 0.048 Uiso 1 1 calc R . .
C5 C 0.42122(12) 0.3768(4) 0.5855(2) 0.0408(12) Uani 1 1 d . . .
C6 C 0.41805(12) 0.4604(4) 0.6193(2) 0.0417(12) Uani 1 1 d . . .
H6 H 0.4306 0.4611 0.6570 0.050 Uiso 1 1 calc R . .
C7 C 0.39648(11) 0.5442(4) 0.59866(17) 0.0310(10) Uani 1 1 d . . .
H7 H 0.3944 0.6016 0.6223 0.037 Uiso 1 1 calc R . .
N11 N 0.35118(8) 0.6487(3) 0.46202(13) 0.0218(7) Uani 1 1 d . . .
N12 N 0.38060(8) 0.6723(3) 0.44574(13) 0.0248(8) Uani 1 1 d . . .
C13 C 0.37273(12) 0.6654(4) 0.39025(16) 0.0314(10) Uani 1 1 d . . .
H13 H 0.3882 0.6791 0.3669 0.038 Uiso 1 1 calc R . .
C14 C 0.33886(12) 0.6356(4) 0.37106(18) 0.0379(12) Uani 1 1 d . . .
H14 H 0.3272 0.6254 0.3333 0.045 Uiso 1 1 calc R . .
C15 C 0.32580(11) 0.6238(4) 0.41676(17) 0.0304(10) Uani 1 1 d . . .
H15 H 0.3032 0.6023 0.4173 0.037 Uiso 1 1 calc R . .
N21 N 0.36165(8) 0.7280(3) 0.55279(14) 0.0245(8) Uani 1 1 d . . .
N22 N 0.39215(9) 0.7735(3) 0.55105(14) 0.0276(8) Uani 1 1 d . . .
C23 C 0.39562(12) 0.8529(4) 0.58792(19) 0.0377(12) Uani 1 1 d . . .
H23 H 0.4145 0.8997 0.5958 0.045 Uiso 1 1 calc R . .
C24 C 0.36824(12) 0.8571(4) 0.6126(2) 0.0441(13) Uani 1 1 d . . .
H24 H 0.3647 0.9063 0.6398 0.053 Uiso 1 1 calc R . .
C25 C 0.34689(12) 0.7758(4) 0.59024(19) 0.0378(12) Uani 1 1 d . . .
H25 H 0.3259 0.7571 0.5994 0.045 Uiso 1 1 calc R . .
N31 N 0.31845(8) 0.6005(3) 0.52732(14) 0.0263(8) Uani 1 1 d . . .
N32 N 0.29185(9) 0.6696(3) 0.51160(15) 0.0333(9) Uani 1 1 d . . .
C33 C 0.26532(11) 0.6195(4) 0.52068(19) 0.0357(11) Uani 1 1 d . . .
H33 H 0.2430 0.6484 0.5147 0.043 Uiso 1 1 calc R . .
C34 C 0.27391(12) 0.5171(4) 0.5405(2) 0.0458(13) Uani 1 1 d . . .
H34 H 0.2590 0.4652 0.5493 0.055 Uiso 1 1 calc R . .
C35 C 0.30773(11) 0.5084(4) 0.54411(19) 0.0363(11) Uani 1 1 d . . .
H35 H 0.3215 0.4486 0.5562 0.044 Uiso 1 1 calc R . .
C41 C 0.45936(11) 0.6095(4) 0.4799(2) 0.0356(11) Uani 1 1 d . . .
H41 H 0.4444 0.5539 0.4648 0.043 Uiso 1 1 calc R . .
C42 C 0.46224(12) 0.7064(4) 0.4555(2) 0.0366(11) Uani 1 1 d . . .
H42 H 0.4495 0.7309 0.4204 0.044 Uiso 1 1 calc R . .
C43 C 0.49051(12) 0.7658(4) 0.4971(2) 0.0419(12) Uani 1 1 d . . .
H43 H 0.5011 0.8274 0.4823 0.050 Uiso 1 1 calc R . .
C44 C 0.47183(12) 0.7867(4) 0.5435(2) 0.0392(12) Uani 1 1 d . . .
H44 H 0.4638 0.8523 0.5537 0.047 Uiso 1 1 calc R . .
C45 C 0.46890(11) 0.6898(4) 0.5680(2) 0.0361(11) Uani 1 1 d . . .
H45 H 0.4585 0.6761 0.5985 0.043 Uiso 1 1 calc R . .
C46 C 0.48548(11) 0.6103(4) 0.5366(2) 0.0389(11) Uani 1 1 d . . .
H46 H 0.4920 0.5412 0.5551 0.047 Uiso 1 1 calc R . .
C47 C 0.51415(12) 0.6763(4) 0.5213(2) 0.0470(13) Uani 1 1 d . . .
H47A H 0.5319 0.6974 0.5544 0.056 Uiso 1 1 calc R . .
H47B H 0.5248 0.6419 0.4932 0.056 Uiso 1 1 calc R . .
B1 B 0.38294(11) 0.1099(4) 0.75049(18) 0.0223(10) Uani 1 1 d . . .
C51 C 0.37635(10) 0.0800(3) 0.81209(16) 0.0219(9) Uani 1 1 d . . .
C52 C 0.34500(11) 0.0965(3) 0.82572(17) 0.0284(10) Uani 1 1 d . . .
H52 H 0.3268 0.1244 0.7978 0.034 Uiso 1 1 calc R . .
C53 C 0.33889(11) 0.0748(4) 0.87750(18) 0.0319(10) Uani 1 1 d . . .
C54 C 0.36487(12) 0.0348(4) 0.91984(18) 0.0359(11) Uani 1 1 d . . .
H54 H 0.3609 0.0187 0.9556 0.043 Uiso 1 1 calc R . .
C55 C 0.39683(12) 0.0192(4) 0.90795(17) 0.0320(10) Uani 1 1 d . . .
C56 C 0.40241(11) 0.0411(3) 0.85518(16) 0.0267(9) Uani 1 1 d . . .
H56 H 0.4245 0.0294 0.8482 0.032 Uiso 1 1 calc R . .
C57 C 0.30457(13) 0.0879(4) 0.8897(2) 0.0453(13) Uani 1 1 d . . .
F1 F 0.28526(9) 0.1570(3) 0.85573(17) 0.0770(11) Uani 1 1 d . . .
F2 F 0.28710(9) -0.0008(3) 0.88506(18) 0.0757(11) Uani 1 1 d . . .
F3 F 0.30582(9) 0.1232(3) 0.94114(15) 0.0783(12) Uani 1 1 d . . .
C58 C 0.42486(14) -0.0295(4) 0.95104(19) 0.0449(13) Uani 1 1 d . . .
F4 F 0.42029(11) -0.0175(5) 1.00223(13) 0.1024(17) Uani 1 1 d . . .
F5 F 0.42854(13) -0.1277(3) 0.9427(2) 0.126(2) Uani 1 1 d . . .
F6 F 0.45502(9) 0.0138(3) 0.95330(14) 0.0758(11) Uani 1 1 d . . .
C61 C 0.41413(10) 0.0398(3) 0.73511(15) 0.0216(9) Uani 1 1 d . . .
C62 C 0.41630(10) -0.0670(3) 0.74796(16) 0.0233(9) Uani 1 1 d . . .
H62 H 0.4010 -0.0960 0.7684 0.028 Uiso 1 1 calc R . .
C63 C 0.44016(10) -0.1322(3) 0.73181(16) 0.0248(9) Uani 1 1 d . A .
C64 C 0.46260(10) -0.0941(3) 0.70286(16) 0.0250(9) Uani 1 1 d . . .
H64 H 0.4789 -0.1390 0.6921 0.030 Uiso 1 1 calc R . .
C65 C 0.46142(10) 0.0112(3) 0.68926(15) 0.0220(9) Uani 1 1 d . . .
C66 C 0.43725(9) 0.0764(3) 0.70502(15) 0.0222(9) Uani 1 1 d . . .
H66 H 0.4366 0.1483 0.6948 0.027 Uiso 1 1 calc R . .
C67 C 0.44155(9) -0.2475(3) 0.74784(13) 0.0384(7) Uani 1 1 d DU . .
F7A F 0.41077(10) -0.2834(5) 0.7516(3) 0.0463(14) Uani 0.50 1 d PDU A 1
F8A F 0.45139(14) -0.3065(5) 0.7095(2) 0.0387(13) Uani 0.50 1 d PDU A 1
F9A F 0.46297(13) -0.2644(6) 0.79668(16) 0.0396(13) Uani 0.50 1 d PDU A 1
F7B F 0.41107(16) -0.2907(9) 0.7263(4) 0.0410(19) Uani 0.25 1 d PDU A 2
F8B F 0.4643(2) -0.3009(9) 0.7266(4) 0.0448(19) Uani 0.25 1 d PDU A 2
F9B F 0.4486(3) -0.2658(10) 0.80246(19) 0.0427(19) Uani 0.25 1 d PDU A 2
F7C F 0.4194(2) -0.2774(9) 0.7783(4) 0.0425(18) Uani 0.25 1 d PDU A 3
F8C F 0.4374(3) -0.3127(9) 0.7046(4) 0.0421(19) Uani 0.25 1 d PDU A 3
F9C F 0.47269(15) -0.2683(10) 0.7800(4) 0.0415(19) Uani 0.25 1 d PDU A 3
C68 C 0.48514(10) 0.0542(3) 0.65626(17) 0.0265(9) Uani 1 1 d . . .
F10 F 0.51214(6) -0.0070(2) 0.65670(11) 0.0410(7) Uani 1 1 d . . .
F11 F 0.46973(7) 0.0669(2) 0.60174(10) 0.0386(7) Uani 1 1 d . . .
F12 F 0.49756(6) 0.1487(2) 0.67376(11) 0.0373(6) Uani 1 1 d . . .
C71 C 0.39004(10) 0.2370(3) 0.75220(16) 0.0234(9) Uani 1 1 d . . .
C72 C 0.42222(11) 0.2801(3) 0.77640(16) 0.0250(9) Uani 1 1 d . . .
H72 H 0.4411 0.2344 0.7889 0.030 Uiso 1 1 calc R . .
C73 C 0.42718(11) 0.3871(3) 0.78255(17) 0.0294(10) Uani 1 1 d . B .
C74 C 0.40054(12) 0.4569(3) 0.76404(17) 0.0325(10) Uani 1 1 d . . .
H74 H 0.4041 0.5304 0.7679 0.039 Uiso 1 1 calc R . .
C75 C 0.36880(12) 0.4171(4) 0.73991(17) 0.0322(10) Uani 1 1 d . C .
C76 C 0.36380(11) 0.3090(3) 0.73438(16) 0.0255(9) Uani 1 1 d . . .
H76 H 0.3416 0.2835 0.7178 0.031 Uiso 1 1 calc R . .
C77 C 0.46113(9) 0.4337(3) 0.80884(14) 0.0450(8) Uani 1 1 d DU . .
F13A F 0.47149(17) 0.5023(3) 0.7754(2) 0.0329(12) Uani 0.50 1 d PDU B 1
F14A F 0.48534(17) 0.3636(4) 0.8255(3) 0.0524(16) Uani 0.50 1 d PDU B 1
F15A F 0.45892(17) 0.4897(4) 0.85502(17) 0.0472(13) Uani 0.50 1 d PDU B 1
F13B F 0.4772(3) 0.4670(9) 0.7705(4) 0.0533(19) Uani 0.25 1 d PDU B 2
F14B F 0.4821(3) 0.3700(8) 0.8434(4) 0.039(2) Uani 0.25 1 d PDU B 2
F15B F 0.4571(4) 0.5182(6) 0.8396(4) 0.048(2) Uani 0.25 1 d PDU B 2
F13C F 0.4678(4) 0.5273(5) 0.7894(5) 0.046(2) Uani 0.25 1 d PDU B 3
F14C F 0.4839(2) 0.3680(7) 0.7927(5) 0.0509(19) Uani 0.25 1 d PDU B 3
F15C F 0.4707(3) 0.4374(9) 0.86404(19) 0.0580(19) Uani 0.25 1 d PDU B 3
C78 C 0.33901(9) 0.4889(3) 0.71776(14) 0.0437(8) Uani 1 1 d DU . .
F16A F 0.34871(16) 0.5839(4) 0.7049(2) 0.0460(13) Uani 0.50 1 d PDU C 1
F17A F 0.31927(16) 0.4508(4) 0.67006(18) 0.0460(14) Uani 0.50 1 d PDU C 1
F18A F 0.31831(15) 0.5010(5) 0.7526(2) 0.0440(13) Uani 0.50 1 d PDU C 1
F16B F 0.3465(3) 0.5884(5) 0.7323(5) 0.053(2) Uani 0.25 1 d PDU C 2
F17B F 0.3290(3) 0.4868(9) 0.66241(19) 0.0480(19) Uani 0.25 1 d PDU C 2
F18B F 0.3121(2) 0.4629(9) 0.7382(4) 0.0427(18) Uani 0.25 1 d PDU C 2
F16C F 0.3469(3) 0.5609(8) 0.6835(4) 0.0447(19) Uani 0.25 1 d PDU C 3
F17C F 0.3103(2) 0.4426(8) 0.6907(4) 0.050(2) Uani 0.25 1 d PDU C 3
F18C F 0.3314(3) 0.5404(8) 0.7608(3) 0.0483(19) Uani 0.25 1 d PDU C 3
C81 C 0.35010(10) 0.0804(3) 0.69944(16) 0.0231(9) Uani 1 1 d . . .
C82 C 0.34694(11) 0.1267(3) 0.64662(17) 0.0288(10) Uani 1 1 d . . .
H82 H 0.3631 0.1784 0.6418 0.035 Uiso 1 1 calc R . .
C83 C 0.32083(12) 0.0994(4) 0.60101(17) 0.0332(11) Uani 1 1 d . D .
C84 C 0.29722(12) 0.0237(4) 0.60652(18) 0.0383(12) Uani 1 1 d . . .
H84 H 0.2792 0.0058 0.5757 0.046 Uiso 1 1 calc R . .
C85 C 0.30018(10) -0.0253(4) 0.65738(18) 0.0300(10) Uani 1 1 d . E .
C86 C 0.32606(10) 0.0028(3) 0.70335(17) 0.0260(9) Uani 1 1 d . . .
H86 H 0.3274 -0.0317 0.7381 0.031 Uiso 1 1 calc R . .
C87 C 0.31957(11) 0.1521(3) 0.54579(15) 0.0572(10) Uani 1 1 d DU . .
F19A F 0.29831(18) 0.1095(6) 0.5023(2) 0.0632(17) Uani 0.50 1 d PDU D 1
F20A F 0.35093(13) 0.1442(6) 0.5326(3) 0.0635(14) Uani 0.50 1 d PDU D 1
F21A F 0.3135(2) 0.2535(4) 0.5464(3) 0.0683(17) Uani 0.50 1 d PDU D 1
F19B F 0.3374(3) 0.1053(10) 0.5133(5) 0.068(2) Uani 0.25 1 d PDU D 2
F20B F 0.3310(4) 0.2507(5) 0.5528(5) 0.047(2) Uani 0.25 1 d PDU D 2
F21B F 0.28717(16) 0.1585(11) 0.5167(5) 0.061(2) Uani 0.25 1 d PDU D 2
F19C F 0.3139(4) 0.0813(7) 0.5047(4) 0.050(2) Uani 0.25 1 d PDU D 3
F20C F 0.3451(3) 0.2124(11) 0.5389(5) 0.063(2) Uani 0.25 1 d PDU D 3
F21C F 0.2914(3) 0.2134(10) 0.5356(5) 0.062(2) Uani 0.25 1 d PDU D 3
C88 C 0.27553(9) -0.1108(3) 0.66440(14) 0.0492(9) Uani 1 1 d DU . .
F22A F 0.26104(14) -0.1531(5) 0.61454(17) 0.0404(14) Uani 0.50 1 d PDU E 1
F23A F 0.25006(15) -0.0780(5) 0.6865(3) 0.0593(15) Uani 0.50 1 d PDU E 1
F24A F 0.29089(17) -0.1899(5) 0.6960(2) 0.0526(16) Uani 0.50 1 d PDU E 1
F22B F 0.2503(2) -0.1344(12) 0.6214(3) 0.055(2) Uani 0.25 1 d PDU E 2
F23B F 0.2621(3) -0.0958(10) 0.7089(3) 0.0517(18) Uani 0.25 1 d PDU E 2
F24B F 0.2949(3) -0.1976(8) 0.6760(5) 0.049(2) Uani 0.25 1 d PDU E 2
F22C F 0.2706(3) -0.1812(9) 0.6236(4) 0.054(2) Uani 0.25 1 d PDU E 3
F23C F 0.2452(2) -0.0623(9) 0.6603(5) 0.052(2) Uani 0.25 1 d PDU E 3
F24C F 0.2817(3) -0.1618(9) 0.7127(3) 0.054(2) Uani 0.25 1 d PDU E 3
C1H C 0.2397(3) 0.7379(11) 0.8127(6) 0.070(2) Uani 0.50 1 d PU . .
H1H1 H 0.2396 0.8095 0.7983 0.105 Uiso 0.50 1 calc PR . .
H1H2 H 0.2184 0.7250 0.8248 0.105 Uiso 0.50 1 calc PR . .
H1H3 H 0.2417 0.6880 0.7833 0.105 Uiso 0.50 1 calc PR . .
C2H C 0.2707(3) 0.7239(11) 0.8634(6) 0.0699(18) Uani 0.50 1 d PU . .
H2H1 H 0.2697 0.7766 0.8926 0.084 Uiso 0.50 1 calc PR . .
H2H2 H 0.2702 0.6532 0.8799 0.084 Uiso 0.50 1 calc PR . .
C3H C 0.3039(3) 0.7382(11) 0.8417(6) 0.0684(17) Uani 0.50 1 d PU . .
H3H1 H 0.3009 0.6991 0.8061 0.082 Uiso 0.50 1 calc PR . .
H3H2 H 0.3056 0.8134 0.8327 0.082 Uiso 0.50 1 calc PR . .
C4H C 0.3364(4) 0.7070(11) 0.8766(6) 0.0701(17) Uani 0.50 1 d PU . .
H4H1 H 0.3389 0.7455 0.9123 0.084 Uiso 0.50 1 calc PR . .
H4H2 H 0.3344 0.6318 0.8853 0.084 Uiso 0.50 1 calc PR . .
C5H C 0.3662(4) 0.7178(11) 0.8605(6) 0.0712(18) Uani 0.50 1 d PU . .
H5H1 H 0.3610 0.7283 0.8196 0.085 Uiso 0.50 1 calc PR . .
H5H2 H 0.3776 0.7822 0.8780 0.085 Uiso 0.50 1 calc PR . .
C6H C 0.3869(4) 0.6428(11) 0.8724(5) 0.071(2) Uani 0.50 1 d PU . .
H6H1 H 0.3750 0.5768 0.8601 0.107 Uiso 0.50 1 calc PR . .
H6H2 H 0.3960 0.6406 0.9129 0.107 Uiso 0.50 1 calc PR . .
H6H3 H 0.4057 0.6525 0.8534 0.107 Uiso 0.50 1 calc PR . .
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'
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
N22 Rh1 N12 86.28(13) . . ?
N22 Rh1 C41 157.76(17) . . ?
N12 Rh1 C41 99.10(16) . . ?
N22 Rh1 C45 99.53(17) . . ?
N12 Rh1 C45 156.29(17) . . ?
C41 Rh1 C45 67.41(19) . . ?
N22 Rh1 C42 161.15(16) . . ?
N12 Rh1 C42 101.83(16) . . ?
C41 Rh1 C42 38.34(18) . . ?
C45 Rh1 C42 79.9(2) . . ?
N22 Rh1 C44 101.06(17) . . ?
N12 Rh1 C44 162.86(18) . . ?
C41 Rh1 C44 79.98(19) . . ?
C45 Rh1 C44 38.16(19) . . ?
C42 Rh1 C44 66.8(2) . . ?
N31 C1 N21 107.8(3) . . ?
N31 C1 N11 108.3(3) . . ?
N21 C1 N11 108.4(3) . . ?
N31 C1 C2 111.4(3) . . ?
N21 C1 C2 111.2(3) . . ?
N11 C1 C2 109.5(3) . . ?
C3 C2 C7 119.4(4) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 120.6(4) . . ?
C4 C3 C2 120.2(4) . . ?
C3 C4 C5 120.6(5) . . ?
C6 C5 N1 120.9(5) . . ?
C6 C5 C4 119.3(4) . . ?
N1 C5 C4 119.8(5) . . ?
C5 C6 C7 120.5(4) . . ?
C2 C7 C6 120.0(4) . . ?
N12 N11 C15 110.5(3) . . ?
N12 N11 C1 119.5(3) . . ?
C15 N11 C1 128.3(4) . . ?
C13 N12 N11 105.3(3) . . ?
C13 N12 Rh1 133.7(3) . . ?
N11 N12 Rh1 121.0(2) . . ?
N12 C13 C14 110.8(4) . . ?
C15 C14 C13 106.4(4) . . ?
C14 C15 N11 107.1(4) . . ?
C25 N21 N22 111.4(3) . . ?
C25 N21 C1 129.6(4) . . ?
N22 N21 C1 118.3(3) . . ?
C23 N22 N21 104.9(4) . . ?
C23 N22 Rh1 132.0(3) . . ?
N21 N22 Rh1 122.9(3) . . ?
N22 C23 C24 110.8(4) . . ?
C23 C24 C25 106.4(4) . . ?
N21 C25 C24 106.5(4) . . ?
C35 N31 N32 111.4(4) . . ?
C35 N31 C1 128.5(4) . . ?
N32 N31 C1 120.0(3) . . ?
C33 N32 N31 104.5(4) . . ?
N32 C33 C34 111.6(4) . . ?
C35 C34 C33 105.3(4) . . ?
C34 C35 N31 107.1(4) . . ?
C42 C41 C46 106.1(4) . . ?
C42 C41 Rh1 71.4(3) . . ?
C46 C41 Rh1 95.9(3) . . ?
C41 C42 C43 105.7(4) . . ?
C41 C42 Rh1 70.3(3) . . ?
C43 C42 Rh1 96.7(3) . . ?
C47 C43 C44 101.9(4) . . ?
C47 C43 C42 101.1(4) . . ?
C44 C43 C42 99.8(4) . . ?
C45 C44 C43 105.8(4) . . ?
C45 C44 Rh1 70.2(3) . . ?
C43 C44 Rh1 96.8(3) . . ?
C44 C45 C46 106.5(4) . . ?
C44 C45 Rh1 71.7(3) . . ?
C46 C45 Rh1 96.4(3) . . ?
C45 C46 C47 101.3(4) . . ?
C45 C46 C41 100.2(4) . . ?
C47 C46 C41 100.2(4) . . ?
C43 C47 C46 94.1(4) . . ?
C51 B1 C71 105.6(3) . . ?
C51 B1 C81 112.5(3) . . ?
C71 B1 C81 110.5(3) . . ?
C51 B1 C61 111.9(3) . . ?
C71 B1 C61 113.8(3) . . ?
C81 B1 C61 102.7(3) . . ?
C52 C51 C56 115.8(4) . . ?
C52 C51 B1 122.0(3) . . ?
C56 C51 B1 122.2(4) . . ?
C53 C52 C51 123.4(4) . . ?
C52 C53 C54 120.3(4) . . ?
C52 C53 C57 122.0(4) . . ?
C54 C53 C57 117.6(4) . . ?
C55 C54 C53 117.8(4) . . ?
C56 C55 C54 121.0(4) . . ?
C56 C55 C58 119.3(4) . . ?
C54 C55 C58 119.5(4) . . ?
C55 C56 C51 121.7(4) . . ?
F2 C57 F3 106.1(4) . . ?
F2 C57 F1 106.8(5) . . ?
F3 C57 F1 105.2(5) . . ?
F2 C57 C53 112.6(4) . . ?
F3 C57 C53 113.0(4) . . ?
F1 C57 C53 112.5(4) . . ?
F5 C58 F4 108.1(5) . . ?
F5 C58 F6 106.1(5) . . ?
F4 C58 F6 103.5(4) . . ?
F5 C58 C55 112.8(4) . . ?
F4 C58 C55 112.5(5) . . ?
F6 C58 C55 113.1(4) . . ?
C66 C61 C62 115.6(4) . . ?
C66 C61 B1 124.8(4) . . ?
C62 C61 B1 119.3(4) . . ?
C63 C62 C61 122.0(4) . . ?
C64 C63 C62 121.0(4) . . ?
C64 C63 C67 119.5(4) . . ?
C62 C63 C67 119.5(4) . . ?
C63 C64 C65 119.0(4) . . ?
C64 C65 C66 120.0(4) . . ?
C64 C65 C68 120.0(4) . . ?
C66 C65 C68 120.0(4) . . ?
C61 C66 C65 122.3(4) . . ?
F9A C67 F9B 27.1(4) . . ?
F9A C67 F8C 124.0(7) . . ?
F9B C67 F8C 131.0(9) . . ?
F9A C67 F8A 108.1(4) . . ?
F9B C67 F8A 125.7(6) . . ?
F8C C67 F8A 24.0(5) . . ?
F9A C67 F8B 84.7(5) . . ?
F9B C67 F8B 107.1(4) . . ?
F8C C67 F8B 49.0(6) . . ?
F8A C67 F8B 25.7(4) . . ?
F9A C67 F7B 129.7(6) . . ?
F9B C67 F7B 107.2(4) . . ?
F8C C67 F7B 59.1(6) . . ?
F8A C67 F7B 83.0(5) . . ?
F8B C67 F7B 106.2(4) . . ?
F9A C67 F7A 107.6(3) . . ?
F9B C67 F7A 82.1(5) . . ?
F8C C67 F7A 83.6(5) . . ?
F8A C67 F7A 106.2(3) . . ?
F8B C67 F7A 125.0(6) . . ?
F7B C67 F7A 27.2(4) . . ?
F9A C67 F7C 80.0(5) . . ?
F9B C67 F7C 53.4(6) . . ?
F8C C67 F7C 106.7(4) . . ?
F8A C67 F7C 124.9(6) . . ?
F8B C67 F7C 132.1(8) . . ?
F7B C67 F7C 56.0(6) . . ?
F7A C67 F7C 29.2(4) . . ?
F9A C67 F9C 27.2(4) . . ?
F9B C67 F9C 54.1(6) . . ?
F8C C67 F9C 106.2(4) . . ?
F8A C67 F9C 85.4(5) . . ?
F8B C67 F9C 60.1(6) . . ?
F7B C67 F9C 142.8(8) . . ?
F7A C67 F9C 129.9(6) . . ?
F7C C67 F9C 105.2(4) . . ?
F9A C67 C63 111.7(4) . . ?
F9B C67 C63 114.8(6) . . ?
F8C C67 C63 114.1(6) . . ?
F8A C67 C63 111.3(4) . . ?
F8B C67 C63 112.4(6) . . ?
F7B C67 C63 108.6(6) . . ?
F7A C67 C63 111.6(4) . . ?
F7C C67 C63 115.5(6) . . ?
F9C C67 C63 108.5(6) . . ?
F10 C68 F12 106.4(3) . . ?
F10 C68 F11 105.5(3) . . ?
F12 C68 F11 105.3(3) . . ?
F10 C68 C65 113.4(3) . . ?
F12 C68 C65 113.3(4) . . ?
F11 C68 C65 112.2(3) . . ?
C76 C71 C72 115.7(4) . . ?
C76 C71 B1 121.9(4) . . ?
C72 C71 B1 122.2(3) . . ?
C73 C72 C71 121.9(4) . . ?
C72 C73 C74 121.1(4) . . ?
C72 C73 C77 122.3(4) . . ?
C74 C73 C77 116.6(4) . . ?
C75 C74 C73 118.4(4) . . ?
C74 C75 C76 120.3(4) . . ?
C74 C75 C78 120.9(4) . . ?
C76 C75 C78 118.7(4) . . ?
C71 C76 C75 122.6(4) . . ?
F14A C77 F13B 89.8(7) . . ?
F14A C77 F15C 71.5(5) . . ?
F13B C77 F15C 129.9(8) . . ?
F14A C77 F13A 109.2(4) . . ?
F13B C77 F13A 23.1(5) . . ?
F15C C77 F13A 123.4(6) . . ?
F14A C77 F14B 21.4(6) . . ?
F13B C77 F14B 108.1(4) . . ?
F15C C77 F14B 51.2(6) . . ?
F13A C77 F14B 123.7(8) . . ?
F14A C77 F13C 121.7(7) . . ?
F13B C77 F13C 44.8(6) . . ?
F15C C77 F13C 107.4(4) . . ?
F13A C77 F13C 22.3(5) . . ?
F14B C77 F13C 128.7(9) . . ?
F14A C77 F15B 122.9(7) . . ?
F13B C77 F15B 106.4(4) . . ?
F15C C77 F15B 56.0(6) . . ?
F13A C77 F15B 85.1(5) . . ?
F14B C77 F15B 105.7(4) . . ?
F13C C77 F15B 62.9(6) . . ?
F14A C77 F15A 106.2(3) . . ?
F13B C77 F15A 123.9(7) . . ?
F15C C77 F15A 35.4(5) . . ?
F13A C77 F15A 104.9(3) . . ?
F14B C77 F15A 86.6(5) . . ?
F13C C77 F15A 83.4(5) . . ?
F15B C77 F15A 22.1(5) . . ?
F14A C77 F14C 34.6(4) . . ?
F13B C77 F14C 61.7(6) . . ?
F15C C77 F14C 105.2(4) . . ?
F13A C77 F14C 84.4(5) . . ?
F14B C77 F14C 55.9(6) . . ?
F13C C77 F14C 104.2(4) . . ?
F15B C77 F14C 146.0(8) . . ?
F15A C77 F14C 137.7(5) . . ?
F14A C77 C73 113.7(4) . . ?
F13B C77 C73 111.2(7) . . ?
F15C C77 C73 118.9(6) . . ?
F13A C77 C73 112.1(4) . . ?
F14B C77 C73 114.7(7) . . ?
F13C C77 C73 116.0(6) . . ?
F15B C77 C73 110.3(7) . . ?
F15A C77 C73 110.2(4) . . ?
F14C C77 C73 103.6(5) . . ?
F17B C78 F18A 125.0(6) . . ?
F17B C78 F18B 107.3(4) . . ?
F18A C78 F18B 27.0(5) . . ?
F17B C78 F16C 55.1(6) . . ?
F18A C78 F16C 126.8(6) . . ?
F18B C78 F16C 137.7(8) . . ?
F17B C78 F17C 56.8(6) . . ?
F18A C78 F17C 77.2(5) . . ?
F18B C78 F17C 52.7(6) . . ?
F16C C78 F17C 107.0(4) . . ?
F17B C78 F16A 79.2(5) . . ?
F18A C78 F16A 107.8(4) . . ?
F18B C78 F16A 128.5(6) . . ?
F16C C78 F16A 25.6(5) . . ?
F17C C78 F16A 123.5(6) . . ?
F17B C78 F16B 107.0(4) . . ?
F18A C78 F16B 81.5(5) . . ?
F18B C78 F16B 106.8(4) . . ?
F16C C78 F16B 56.1(6) . . ?
F17C C78 F16B 132.3(8) . . ?
F16A C78 F16B 30.5(5) . . ?
F17B C78 F18C 138.6(7) . . ?
F18A C78 F18C 31.5(5) . . ?
F18B C78 F18C 58.5(6) . . ?
F16C C78 F18C 106.8(4) . . ?
F17C C78 F18C 106.8(4) . . ?
F16A C78 F18C 82.6(5) . . ?
F16B C78 F18C 53.0(6) . . ?
F17B C78 F17A 28.4(5) . . ?
F18A C78 F17A 105.7(3) . . ?
F18B C78 F17A 82.5(5) . . ?
F16C C78 F17A 82.9(5) . . ?
F17C C78 F17A 29.9(5) . . ?
F16A C78 F17A 105.5(3) . . ?
F16B C78 F17A 128.9(6) . . ?
F18C C78 F17A 132.1(6) . . ?
F17B C78 C75 112.9(6) . . ?
F18A C78 C75 113.5(4) . . ?
F18B C78 C75 110.9(6) . . ?
F16C C78 C75 111.4(6) . . ?
F17C C78 C75 115.9(6) . . ?
F16A C78 C75 112.8(4) . . ?
F16B C78 C75 111.7(6) . . ?
F18C C78 C75 108.4(5) . . ?
F17A C78 C75 111.0(4) . . ?
C86 C81 C82 116.1(3) . . ?
C86 C81 B1 123.8(4) . . ?
C82 C81 B1 119.8(4) . . ?
C83 C82 C81 122.1(4) . . ?
C84 C83 C82 120.3(4) . . ?
C84 C83 C87 121.1(4) . . ?
C82 C83 C87 118.6(4) . . ?
C85 C84 C83 119.0(4) . . ?
C84 C85 C86 120.9(4) . . ?
C84 C85 C88 120.4(4) . . ?
C86 C85 C88 118.7(4) . . ?
C85 C86 C81 121.6(4) . . ?
F21A C87 F20C 65.1(6) . . ?
F21A C87 F19A 109.0(4) . . ?
F20C C87 F19A 120.9(7) . . ?
F21A C87 F19B 125.1(7) . . ?
F20C C87 F19B 69.4(6) . . ?
F19A C87 F19B 70.6(5) . . ?
F21A C87 F19C 132.3(6) . . ?
F20C C87 F19C 107.7(4) . . ?
F19A C87 F19C 31.1(5) . . ?
F19B C87 F19C 42.7(6) . . ?
F21A C87 F20B 29.8(5) . . ?
F20C C87 F20B 38.4(6) . . ?
F19A C87 F20B 129.0(6) . . ?
F19B C87 F20B 106.7(4) . . ?
F19C C87 F20B 136.9(8) . . ?
F21A C87 F21B 77.7(5) . . ?
F20C C87 F21B 125.7(8) . . ?
F19A C87 F21B 38.9(5) . . ?
F19B C87 F21B 107.3(4) . . ?
F19C C87 F21B 69.9(5) . . ?
F20B C87 F21B 105.9(4) . . ?
F21A C87 F21C 44.3(5) . . ?
F20C C87 F21C 106.2(4) . . ?
F19A C87 F21C 74.2(5) . . ?
F19B C87 F21C 133.7(7) . . ?
F19C C87 F21C 105.0(4) . . ?
F20B C87 F21C 74.1(6) . . ?
F21B C87 F21C 36.3(5) . . ?
F21A C87 F20A 104.8(4) . . ?
F20C C87 F20A 40.0(6) . . ?
F19A C87 F20A 103.9(4) . . ?
F19B C87 F20A 34.8(5) . . ?
F19C C87 F20A 77.5(6) . . ?
F20B C87 F20A 78.1(6) . . ?
F21B C87 F20A 135.4(6) . . ?
F21C C87 F20A 140.6(6) . . ?
F21A C87 C83 113.4(4) . . ?
F20C C87 C83 120.4(6) . . ?
F19A C87 C83 115.4(4) . . ?
F19B C87 C83 115.3(6) . . ?
F19C C87 C83 110.1(6) . . ?
F20B C87 C83 111.3(6) . . ?
F21B C87 C83 109.9(6) . . ?
F21C C87 C83 106.4(6) . . ?
F20A C87 C83 109.4(4) . . ?
F22B C88 F24C 123.8(9) . . ?
F22B C88 F23A 82.9(5) . . ?
F24C C88 F23A 78.1(5) . . ?
F22B C88 F22C 44.4(7) . . ?
F24C C88 F22C 108.0(4) . . ?
F23A C88 F22C 121.5(7) . . ?
F22B C88 F23B 108.0(4) . . ?
F24C C88 F23B 50.7(6) . . ?
F23A C88 F23B 29.8(4) . . ?
F22C C88 F23B 134.0(9) . . ?
F22B C88 F24A 117.5(8) . . ?
F24C C88 F24A 30.9(5) . . ?
F23A C88 F24A 107.3(4) . . ?
F22C C88 F24A 84.1(6) . . ?
F23B C88 F24A 81.5(5) . . ?
F22B C88 F22A 23.8(5) . . ?
F24C C88 F22A 124.9(7) . . ?
F23A C88 F22A 106.5(3) . . ?
F22C C88 F22A 23.1(5) . . ?
F23B C88 F22A 129.1(6) . . ?
F24A C88 F22A 105.9(4) . . ?
F22B C88 F24B 106.5(4) . . ?
F24C C88 F24B 54.9(6) . . ?
F23A C88 F24B 129.3(6) . . ?
F22C C88 F24B 65.5(7) . . ?
F23B C88 F24B 105.3(4) . . ?
F24A C88 F24B 24.0(5) . . ?
F22A C88 F24B 88.5(6) . . ?
F22B C88 F23C 61.9(6) . . ?
F24C C88 F23C 105.9(4) . . ?
F23A C88 F23C 28.6(4) . . ?
F22C C88 F23C 105.9(4) . . ?
F23B C88 F23C 58.2(6) . . ?
F24A C88 F23C 132.9(6) . . ?
F22A C88 F23C 85.2(5) . . ?
F24B C88 F23C 149.5(9) . . ?
F22B C88 C85 118.5(7) . . ?
F24C C88 C85 117.5(6) . . ?
F23A C88 C85 113.8(4) . . ?
F22C C88 C85 113.2(7) . . ?
F23B C88 C85 112.6(6) . . ?
F24A C88 C85 112.6(4) . . ?
F22A C88 C85 110.3(4) . . ?
F24B C88 C85 104.9(7) . . ?
F23C C88 C85 105.3(6) . . ?
C3H C2H C1H 107.7(11) . . ?
C4H C3H C2H 119.6(12) . . ?
C5H C4H C3H 122.7(13) . . ?
C6H C5H C4H 115.9(14) . . ?
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 N22 2.069(4) . ?
Rh1 N12 2.075(3) . ?
Rh1 C41 2.110(5) . ?
Rh1 C45 2.118(4) . ?
Rh1 C42 2.124(5) . ?
Rh1 C44 2.137(4) . ?
N1 C5 1.389(6) . ?
C1 N31 1.442(5) . ?
C1 N21 1.474(5) . ?
C1 N11 1.481(5) . ?
C1 C2 1.517(5) . ?
C2 C3 1.388(6) . ?
C2 C7 1.389(5) . ?
C3 C4 1.384(6) . ?
C4 C5 1.392(7) . ?
C5 C6 1.375(7) . ?
C6 C7 1.398(6) . ?
N11 N12 1.362(5) . ?
N11 C15 1.365(5) . ?
N12 C13 1.330(5) . ?
C13 C14 1.388(6) . ?
C14 C15 1.349(7) . ?
N21 C25 1.346(6) . ?
N21 N22 1.364(5) . ?
N22 C23 1.344(5) . ?
C23 C24 1.370(7) . ?
C24 C25 1.379(7) . ?
N31 C35 1.347(6) . ?
N31 N32 1.371(5) . ?
N32 C33 1.303(6) . ?
C33 C34 1.409(7) . ?
C34 C35 1.344(7) . ?
C41 C42 1.390(7) . ?
C41 C46 1.543(6) . ?
C42 C43 1.544(7) . ?
C43 C47 1.518(7) . ?
C43 C44 1.523(8) . ?
C44 C45 1.391(7) . ?
C45 C46 1.515(7) . ?
C46 C47 1.538(7) . ?
B1 C51 1.638(6) . ?
B1 C71 1.645(6) . ?
B1 C81 1.646(5) . ?
B1 C61 1.650(6) . ?
C51 C52 1.389(6) . ?
C51 C56 1.401(5) . ?
C52 C53 1.376(6) . ?
C53 C54 1.393(6) . ?
C53 C57 1.483(7) . ?
C54 C55 1.392(7) . ?
C55 C56 1.392(6) . ?
C55 C58 1.495(6) . ?
C57 F2 1.322(6) . ?
C57 F3 1.331(6) . ?
C57 F1 1.335(6) . ?
C58 F5 1.283(6) . ?
C58 F4 1.319(6) . ?
C58 F6 1.320(6) . ?
C61 C66 1.390(6) . ?
C61 C62 1.398(6) . ?
C62 C63 1.392(6) . ?
C63 C64 1.356(6) . ?
C63 C67 1.520(5) . ?
C64 C65 1.382(6) . ?
C65 C66 1.397(6) . ?
C65 C68 1.487(6) . ?
C67 F9A 1.327(4) . ?
C67 F9B 1.328(4) . ?
C67 F8C 1.329(4) . ?
C67 F8A 1.331(4) . ?
C67 F8B 1.335(4) . ?
C67 F7B 1.337(4) . ?
C67 F7A 1.339(4) . ?
C67 F7C 1.341(4) . ?
C67 F9C 1.346(4) . ?
C68 F10 1.334(5) . ?
C68 F12 1.337(5) . ?
C68 F11 1.352(4) . ?
C71 C76 1.392(6) . ?
C71 C72 1.406(6) . ?
C72 C73 1.384(6) . ?
C73 C74 1.386(6) . ?
C73 C77 1.494(5) . ?
C74 C75 1.375(6) . ?
C75 C76 1.396(6) . ?
C75 C78 1.507(5) . ?
C77 F14A 1.317(4) . ?
C77 F13B 1.323(4) . ?
C77 F15C 1.324(4) . ?
C77 F13A 1.328(4) . ?
C77 F14B 1.331(4) . ?
C77 F13C 1.335(4) . ?
C77 F15B 1.346(4) . ?
C77 F15A 1.359(4) . ?
C77 F14C 1.363(4) . ?
C78 F17B 1.328(4) . ?
C78 F18A 1.329(4) . ?
C78 F18B 1.330(4) . ?
C78 F16C 1.331(4) . ?
C78 F17C 1.331(4) . ?
C78 F16A 1.332(4) . ?
C78 F16B 1.334(4) . ?
C78 F18C 1.335(4) . ?
C78 F17A 1.349(4) . ?
C81 C86 1.400(6) . ?
C81 C82 1.405(6) . ?
C82 C83 1.395(6) . ?
C83 C84 1.380(7) . ?
C83 C87 1.504(6) . ?
C84 C85 1.378(6) . ?
C85 C86 1.398(5) . ?
C85 C88 1.508(6) . ?
C87 F21A 1.317(4) . ?
C87 F20C 1.323(4) . ?
C87 F19A 1.324(4) . ?
C87 F19B 1.325(4) . ?
C87 F19C 1.334(4) . ?
C87 F20B 1.336(4) . ?
C87 F21B 1.338(4) . ?
C87 F21C 1.351(4) . ?
C87 F20A 1.371(4) . ?
C88 F22B 1.322(4) . ?
C88 F24C 1.327(4) . ?
C88 F23A 1.328(4) . ?
C88 F22C 1.328(4) . ?
C88 F23B 1.334(4) . ?
C88 F24A 1.336(4) . ?
C88 F22A 1.345(4) . ?
C88 F24B 1.347(4) . ?
C88 F23C 1.349(4) . ?
C1H C2H 1.559(16) . ?
C2H C3H 1.554(19) . ?
C3H C4H 1.447(17) . ?
C4H C5H 1.34(2) . ?
C5H C6H 1.258(18) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139176015
