#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/80/4318042.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_4318042
loop_
_publ_author_name
'F. Albert Cotton'
'Evgeny V. Dikarev'
'Marina A. Petrukhina'
'Marion Schmitz'
'Peter J. Stang'
_publ_section_title
;
 Supramolecular Assemblies of Dimetal Complexes with Polydentate N-Donor
 Ligands: From a Discrete Pyramid to a 3D Channel Network
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2903
_journal_page_last               2908
_journal_paper_doi               10.1021/ic020051s
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety
;
  {[Rh2 (O2 C C F3)4]3, [(O H) C (N C5 H4)3], (C6 H6)}, (C6 H6)0.5
;
_chemical_formula_structural
;
  {[Rh2(O2CCF3)4]3((OH)C(C5H4N)3)(\h1-C6H6)},0.5(C6H6)
;
_chemical_formula_sum            'C49 H22 F36 N3 O25 Rh6'
_chemical_formula_weight         2354.16
_chemical_melting_point          ?
_chemical_name_systematic
;
  Catena-{tris[tetrakis(trifluoroacetato)dirhodium(II,II)]-tris
  (4'-pyridyl)methanol-(η1-benzene)}, benzene solvate
;
_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                 93.101(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.175(2)
_cell_length_b                   16.1746(7)
_cell_length_c                   23.782(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     8901.5(17)
_computing_cell_refinement       'MADNES (Enraf-Nonius, 1989)'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCOR (Kabsch, 1988)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL V.5 (Siemens, 1994)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46593
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4524
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         15590
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0800
_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)+(0.1065P)²+156.4058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2309
_reflns_number_gt                12839
_reflns_number_total             15590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020051s_1.cif
_cod_data_source_block
{[Rh2(O2CCF3)4]3,(OH)C(NC5H4)3,C6H6},0.5C6H6_(4,0.5C6H6)
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        8902(2)
_cod_database_code               4318042
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 0.03299(3) 0.06792(4) 0.30018(3) 0.02878(19) Uani 1 1 d . . .
Rh2 Rh 0.11882(3) 0.15126(5) 0.31398(3) 0.03140(19) Uani 1 1 d . . .
Rh3 Rh -0.20760(3) -0.24857(5) -0.01523(3) 0.03029(19) Uani 1 1 d . . .
Rh4 Rh -0.19863(3) -0.27958(5) -0.11362(3) 0.03022(19) Uani 1 1 d . . .
Rh5 Rh -0.44392(3) 0.02066(5) 0.30261(3) 0.0345(2) Uani 1 1 d . . .
Rh6 Rh -0.53554(3) 0.08107(6) 0.32337(4) 0.0457(2) Uani 1 1 d . . .
O1 O 0.0071(3) 0.1434(4) 0.2358(3) 0.0350(15) Uani 1 1 d . A .
O2 O -0.0061(3) 0.1456(4) 0.3536(3) 0.0371(15) Uani 1 1 d . B .
O3 O 0.0636(3) -0.0048(5) 0.3643(3) 0.0447(18) Uani 1 1 d . C .
O4 O 0.0776(3) -0.0055(4) 0.2479(3) 0.0439(17) Uani 1 1 d . D .
O5 O 0.0870(3) 0.2211(4) 0.2469(3) 0.0351(15) Uani 1 1 d . A .
O6 O 0.0746(3) 0.2251(4) 0.3655(3) 0.0377(15) Uani 1 1 d . B .
O7 O 0.1437(3) 0.0728(5) 0.3773(3) 0.0477(19) Uani 1 1 d . C .
O8 O 0.1582(3) 0.0743(5) 0.2609(4) 0.0466(18) Uani 1 1 d . D .
O9 O -0.1556(4) -0.1491(5) -0.0266(3) 0.0472(19) Uani 1 1 d . E .
O10 O -0.1356(3) -0.3176(5) 0.0027(3) 0.0434(17) Uani 1 1 d . F .
O11 O -0.2571(3) -0.3526(5) -0.0096(3) 0.0467(18) Uani 1 1 d . G .
O12 O -0.2788(3) -0.1796(6) -0.0381(3) 0.052(2) Uani 1 1 d . H .
O13 O -0.1449(3) -0.1809(5) -0.1186(3) 0.0430(17) Uani 1 1 d . E .
O14 O -0.1289(3) -0.3500(5) -0.0891(3) 0.0430(17) Uani 1 1 d . F .
O15 O -0.2486(3) -0.3792(5) -0.1025(3) 0.0437(17) Uani 1 1 d . G .
O16 O -0.2696(3) -0.2067(5) -0.1304(3) 0.0442(18) Uani 1 1 d . H .
O17 O -0.4869(3) -0.0597(4) 0.2503(3) 0.0428(17) Uani 1 1 d . I .
O18 O -0.4388(3) 0.1019(5) 0.2392(3) 0.0493(19) Uani 1 1 d . J .
O19 O -0.4057(3) 0.1047(4) 0.3557(3) 0.0431(17) Uani 1 1 d . K .
O20 O -0.4535(3) -0.0581(4) 0.3679(3) 0.0422(16) Uani 1 1 d . L .
O21 O -0.5726(3) -0.0025(5) 0.2687(4) 0.059(2) Uani 1 1 d . I .
O22 O -0.5240(3) 0.1596(5) 0.2578(4) 0.052(2) Uani 1 1 d . J .
O23 O -0.4903(3) 0.1601(5) 0.3764(4) 0.0488(19) Uani 1 1 d . K .
O24 O -0.5391(4) -0.0020(5) 0.3872(4) 0.059(2) Uani 1 1 d . L .
C1 C 0.0387(4) 0.2025(6) 0.2245(4) 0.034(2) Uani 1 1 d . . .
C2 C 0.0220(4) 0.2080(6) 0.3726(4) 0.037(2) Uani 1 1 d . . .
C3 C 0.1124(5) 0.0123(7) 0.3862(5) 0.047(3) Uani 1 1 d . . .
C4 C 0.1304(5) 0.0141(6) 0.2412(5) 0.044(2) Uani 1 1 d . . .
C5 C 0.0131(5) 0.2612(7) 0.1798(5) 0.046(3) Uiso 1 1 d D A 1
F1 F 0.0408(9) 0.3272(11) 0.1709(10) 0.078(8) Uiso 0.50 1 d PD A 1
F2 F -0.0421(8) 0.2831(16) 0.1869(11) 0.113(8) Uiso 0.50 1 d PD A 1
F3 F 0.0032(9) 0.2159(10) 0.1318(6) 0.073(5) Uiso 0.50 1 d PD A 1
F1X F 0.0500(5) 0.3120(8) 0.1618(6) 0.037(4) Uiso 0.50 1 d PD A 2
F2X F -0.0279(6) 0.3096(9) 0.2062(6) 0.049(3) Uiso 0.50 1 d PD A 2
F3X F -0.0230(8) 0.2280(11) 0.1412(7) 0.071(5) Uiso 0.50 1 d PD A 2
C6 C -0.0109(6) 0.2704(9) 0.4069(6) 0.062(3) Uiso 1 1 d D B 1
F4 F 0.0230(7) 0.3133(12) 0.4418(8) 0.072(5) Uiso 0.50 1 d PD B 1
F5 F -0.0521(7) 0.2310(11) 0.4323(8) 0.074(5) Uiso 0.50 1 d PD B 1
F6 F -0.0346(10) 0.3237(14) 0.3688(8) 0.099(7) Uiso 0.50 1 d PD B 1
F4X F 0.0172(7) 0.2814(12) 0.4568(6) 0.070(5) Uiso 0.50 1 d PD B 2
F5X F -0.0651(6) 0.2545(12) 0.4103(9) 0.079(5) Uiso 0.50 1 d PD B 2
F6X F -0.0105(9) 0.3438(10) 0.3781(8) 0.080(5) Uiso 0.50 1 d PD B 2
C7 C 0.1372(7) -0.0489(10) 0.4299(6) 0.070(4) Uiso 1 1 d D C 1
F7 F 0.1065(6) -0.1179(8) 0.4345(7) 0.055(3) Uiso 0.50 1 d PD C 1
F8 F 0.1491(8) -0.0076(10) 0.4799(6) 0.070(4) Uiso 0.50 1 d PD C 1
F9 F 0.1895(8) -0.0709(15) 0.4189(10) 0.099(7) Uiso 0.50 1 d PD C 1
F7X F 0.0968(6) -0.0920(10) 0.4551(7) 0.064(4) Uiso 0.50 1 d PD C 2
F8X F 0.1755(10) -0.0169(14) 0.4677(9) 0.103(7) Uiso 0.50 1 d PD C 2
F9X F 0.1734(9) -0.0949(14) 0.4020(9) 0.094(7) Uiso 0.50 1 d PD C 2
C8 C 0.1625(6) -0.0459(9) 0.2054(6) 0.068(4) Uiso 1 1 d D D 1
F10 F 0.1290(5) -0.0905(9) 0.1700(6) 0.046(3) Uiso 0.50 1 d PD D 1
F11 F 0.2070(8) -0.0135(13) 0.1813(9) 0.088(6) Uiso 0.50 1 d PD D 1
F12 F 0.1895(9) -0.0964(11) 0.2456(7) 0.080(5) Uiso 0.50 1 d PD D 1
F10X F 0.1325(7) -0.1104(9) 0.1893(8) 0.062(4) Uiso 0.50 1 d PD D 2
F11X F 0.1877(7) -0.0012(9) 0.1631(6) 0.058(4) Uiso 0.50 1 d PD D 2
F12X F 0.2101(8) -0.0764(13) 0.2323(9) 0.085(6) Uiso 0.50 1 d PD D 2
C9 C -0.1353(5) -0.1403(7) -0.0737(4) 0.047(3) Uani 1 1 d . . .
C10 C -0.1130(5) -0.3507(7) -0.0389(4) 0.045(3) Uani 1 1 d . . .
C11 C -0.2664(5) -0.3950(8) -0.0546(4) 0.047(3) Uani 1 1 d . . .
C12 C -0.2922(5) -0.1758(8) -0.0892(4) 0.050(3) Uani 1 1 d . . .
C13 C -0.0888(6) -0.0736(9) -0.0762(6) 0.068(4) Uiso 1 1 d D E 1
F13 F -0.0821(8) -0.0473(11) -0.1291(5) 0.060(5) Uiso 0.50 1 d PD E 1
F14 F -0.0943(10) -0.0071(12) -0.0449(9) 0.097(7) Uiso 0.50 1 d PD E 1
F15 F -0.0399(6) -0.1027(11) -0.0475(7) 0.062(4) Uiso 0.50 1 d PD E 1
F13X F -0.0658(6) -0.0672(9) -0.1265(5) 0.043(3) Uiso 0.50 1 d PD E 2
F14X F -0.1163(7) 0.0004(9) -0.0643(7) 0.063(4) Uiso 0.50 1 d PD E 2
F15X F -0.0503(8) -0.0695(13) -0.0347(7) 0.081(5) Uiso 0.50 1 d PD E 2
C14 C -0.0563(6) -0.3935(9) -0.0248(6) 0.068(4) Uiso 1 1 d D F 1
F16 F -0.0371(6) -0.3949(9) 0.0285(4) 0.040(3) Uiso 0.50 1 d PD F 1
F17 F -0.0136(8) -0.3857(15) -0.0563(8) 0.096(6) Uiso 0.50 1 d PD F 1
F18 F -0.0646(8) -0.4757(9) -0.0437(7) 0.072(4) Uiso 0.50 1 d PD F 1
F16X F -0.0516(6) -0.4218(9) 0.0285(4) 0.044(3) Uiso 0.50 1 d PD F 2
F17X F -0.0130(5) -0.3394(9) -0.0404(6) 0.050(3) Uiso 0.50 1 d PD F 2
F18X F -0.0398(7) -0.4515(9) -0.0578(6) 0.058(4) Uiso 0.50 1 d PD F 2
C15 C -0.2983(6) -0.4759(9) -0.0472(6) 0.064(3) Uiso 1 1 d D G 1
F19 F -0.2755(7) -0.5257(10) -0.0106(7) 0.068(5) Uiso 0.50 1 d PD G 1
F20 F -0.3525(7) -0.4541(12) -0.0316(9) 0.087(5) Uiso 0.50 1 d PD G 1
F21 F -0.3159(9) -0.5099(12) -0.0958(7) 0.087(5) Uiso 0.50 1 d PD G 1
F19X F -0.2919(8) -0.5053(11) 0.0026(6) 0.063(4) Uiso 0.50 1 d PD G 2
F20X F -0.3515(8) -0.4695(16) -0.0670(11) 0.114(7) Uiso 0.50 1 d PD G 2
F21X F -0.2780(8) -0.5326(11) -0.0841(7) 0.081(5) Uiso 0.50 1 d PD G 2
C16 C -0.3469(8) -0.1231(12) -0.1058(8) 0.091(5) Uiso 1 1 d D H 1
F22 F -0.3800(8) -0.1589(12) -0.1428(8) 0.085(5) Uiso 0.50 1 d PD H 1
F23 F -0.3646(9) -0.0766(12) -0.0668(8) 0.090(5) Uiso 0.50 1 d PD H 1
F24 F -0.3256(11) -0.0580(16) -0.1393(12) 0.124(8) Uiso 0.50 1 d PD H 1
F22X F -0.3638(9) -0.1136(13) -0.1562(7) 0.087(5) Uiso 0.50 1 d PD H 2
F23X F -0.3860(8) -0.1306(13) -0.0684(8) 0.087(5) Uiso 0.50 1 d PD H 2
F24X F -0.3305(13) -0.0415(15) -0.0936(14) 0.142(10) Uiso 0.50 1 d PD H 2
C17 C -0.5415(5) -0.0521(7) 0.2450(6) 0.055(3) Uani 1 1 d . . .
C18 C -0.4809(5) 0.1525(7) 0.2312(5) 0.046(3) Uani 1 1 d . . .
C19 C -0.4374(5) 0.1537(7) 0.3803(5) 0.046(3) Uani 1 1 d . . .
C20 C -0.4984(6) -0.0517(7) 0.3948(5) 0.052(3) Uani 1 1 d . . .
C21 C -0.5701(6) -0.1089(9) 0.2015(6) 0.066(4) Uiso 1 1 d D I 1
F25 F -0.5507(6) -0.1856(7) 0.2025(6) 0.046(3) Uiso 0.50 1 d PD I 1
F26 F -0.5680(8) -0.0736(9) 0.1509(6) 0.064(4) Uiso 0.50 1 d PD I 1
F27 F -0.6276(6) -0.1110(12) 0.2049(8) 0.074(5) Uiso 0.50 1 d PD I 1
F25X F -0.5359(7) -0.1691(10) 0.1857(7) 0.064(4) Uiso 0.50 1 d PD I 2
F26X F -0.5967(11) -0.0734(13) 0.1593(9) 0.104(7) Uiso 0.50 1 d PD I 2
F27X F -0.6173(8) -0.1444(14) 0.2244(9) 0.098(6) Uiso 0.50 1 d PD I 2
C22 C -0.4749(6) 0.2098(9) 0.1797(6) 0.062(3) Uiso 1 1 d D J 1
F28 F -0.4965(9) 0.1669(11) 0.1362(7) 0.073(6) Uiso 0.50 1 d PD J 1
F29 F -0.5010(8) 0.2812(9) 0.1825(7) 0.062(4) Uiso 0.50 1 d PD J 1
F30 F -0.4189(6) 0.2262(12) 0.1689(8) 0.077(5) Uiso 0.50 1 d PD J 1
F28X F -0.4742(9) 0.1713(11) 0.1320(6) 0.071(5) Uiso 0.50 1 d PD J 2
F29X F -0.5216(7) 0.2593(11) 0.1764(8) 0.075(5) Uiso 0.50 1 d PD J 2
F30X F -0.4272(7) 0.2559(12) 0.1886(9) 0.085(6) Uiso 0.50 1 d PD J 2
C23 C -0.4050(5) 0.2120(8) 0.4216(5) 0.053(3) Uiso 1 1 d D K 1
F31 F -0.3602(7) 0.2475(11) 0.3961(7) 0.063(5) Uiso 0.50 1 d PD K 1
F32 F -0.4375(7) 0.2727(10) 0.4376(8) 0.065(5) Uiso 0.50 1 d PD K 1
F33 F -0.3832(9) 0.1683(11) 0.4643(7) 0.071(6) Uiso 0.50 1 d PD K 1
F31X F -0.3752(7) 0.2673(10) 0.3932(6) 0.056(5) Uiso 0.50 1 d PD K 2
F32X F -0.4395(6) 0.2519(11) 0.4554(7) 0.061(5) Uiso 0.50 1 d PD K 2
F33X F -0.3669(8) 0.1717(11) 0.4566(7) 0.062(5) Uiso 0.50 1 d PD K 2
C24 C -0.5063(7) -0.1133(11) 0.4418(7) 0.080(4) Uiso 1 1 d D L 1
F34 F -0.5530(7) -0.1567(10) 0.4293(7) 0.064(4) Uiso 0.50 1 d PD L 1
F35 F -0.5029(11) -0.0829(13) 0.4928(7) 0.096(6) Uiso 0.50 1 d PD L 1
F36 F -0.4629(7) -0.1722(10) 0.4438(7) 0.073(4) Uiso 0.50 1 d PD L 1
F34X F -0.5283(11) -0.1831(12) 0.4320(10) 0.107(7) Uiso 0.50 1 d PD L 2
F35X F -0.5369(8) -0.0761(11) 0.4828(7) 0.077(5) Uiso 0.50 1 d PD L 2
F36X F -0.4562(10) -0.1201(19) 0.4747(12) 0.143(10) Uiso 0.50 1 d PD L 2
O25 O -0.1920(2) -0.2110(3) 0.2833(2) 0.0223(11) Uani 1 1 d . . .
H25 H -0.1575 -0.2251 0.2851 0.033 Uiso 1 1 calc R . .
N1 N -0.0441(3) -0.0012(5) 0.2842(3) 0.0287(16) Uani 1 1 d . . .
N2 N -0.2151(3) -0.2158(5) 0.0724(3) 0.0280(16) Uani 1 1 d . . .
N3 N -0.3628(3) -0.0324(5) 0.2838(3) 0.0314(17) Uani 1 1 d . . .
C25 C -0.1994(3) -0.1407(5) 0.2471(3) 0.0198(16) Uani 1 1 d . . .
C26 C -0.1465(3) -0.0854(5) 0.2569(3) 0.0226(16) Uani 1 1 d . . .
C27 C -0.1394(4) -0.0391(6) 0.3057(3) 0.0274(18) Uani 1 1 d . . .
H27 H -0.1697 -0.0354 0.3303 0.033 Uiso 1 1 calc R . .
C28 C -0.0885(4) 0.0012(6) 0.3183(4) 0.0307(19) Uani 1 1 d . . .
H28 H -0.0844 0.0317 0.3519 0.037 Uiso 1 1 calc R . .
C29 C -0.0502(4) -0.0462(6) 0.2371(4) 0.034(2) Uani 1 1 d . . .
H29 H -0.0193 -0.0488 0.2133 0.041 Uiso 1 1 calc R . .
C30 C -0.0998(4) -0.0887(6) 0.2223(4) 0.0297(19) Uani 1 1 d . . .
H30 H -0.1024 -0.1200 0.1890 0.036 Uiso 1 1 calc R . .
C31 C -0.2065(3) -0.1689(5) 0.1857(3) 0.0199(16) Uani 1 1 d . . .
C32 C -0.2168(3) -0.2506(5) 0.1698(3) 0.0216(16) Uani 1 1 d . . .
H32 H -0.2210 -0.2913 0.1975 0.026 Uiso 1 1 calc R . .
C33 C -0.2210(4) -0.2722(6) 0.1132(4) 0.0268(18) Uani 1 1 d . . .
H33 H -0.2280 -0.3276 0.1032 0.032 Uiso 1 1 calc R . .
C34 C -0.2091(5) -0.1364(6) 0.0872(4) 0.037(2) Uani 1 1 d . . .
H34 H -0.2072 -0.0965 0.0587 0.044 Uiso 1 1 calc R . .
C35 C -0.2053(4) -0.1104(6) 0.1424(3) 0.0306(19) Uani 1 1 d . . .
H35 H -0.2021 -0.0538 0.1510 0.037 Uiso 1 1 calc R . .
C36 C -0.2564(3) -0.0998(5) 0.2610(3) 0.0221(16) Uani 1 1 d . . .
C37 C -0.3016(4) -0.1495(5) 0.2765(4) 0.0255(17) Uani 1 1 d . . .
H37 H -0.2967 -0.2070 0.2796 0.031 Uiso 1 1 calc R . .
C38 C -0.3543(4) -0.1137(6) 0.2875(4) 0.0313(19) Uani 1 1 d . . .
H38 H -0.3848 -0.1478 0.2978 0.038 Uiso 1 1 calc R . .
C39 C -0.3199(4) 0.0159(6) 0.2681(4) 0.036(2) Uani 1 1 d . . .
H39 H -0.3263 0.0732 0.2649 0.043 Uiso 1 1 calc R . .
C40 C -0.2663(4) -0.0152(6) 0.2563(4) 0.0302(19) Uani 1 1 d . . .
H40 H -0.2370 0.0204 0.2452 0.036 Uiso 1 1 calc R . .
C41 C 0.3436(13) 0.1488(17) 0.2877(10) 0.083(3) Uiso 0.618(18) 1 d PD N 1
H41 H 0.3515 0.1805 0.2559 0.100 Uiso 0.618(18) 1 calc PR N 1
C42 C 0.3695(13) 0.1690(17) 0.3390(11) 0.083(3) Uiso 0.618(18) 1 d PD N 1
H42 H 0.3960 0.2130 0.3426 0.100 Uiso 0.618(18) 1 calc PR N 1
C43 C 0.3558(12) 0.1228(18) 0.3854(11) 0.083(3) Uiso 0.618(18) 1 d PD N 1
H43 H 0.3725 0.1356 0.4212 0.100 Uiso 0.618(18) 1 calc PR N 1
C44 C 0.3176(13) 0.0581(17) 0.3790(11) 0.083(3) Uiso 0.618(18) 1 d PD N 1
H44 H 0.3066 0.0302 0.4114 0.100 Uiso 0.618(18) 1 calc PR N 1
C45 C 0.2947(13) 0.0321(19) 0.3274(10) 0.083(3) Uiso 0.618(18) 1 d PD N 1
H45 H 0.2729 -0.0167 0.3233 0.100 Uiso 0.618(18) 1 calc PR N 1
C46 C 0.3056(12) 0.0819(17) 0.2818(10) 0.083(3) Uiso 0.618(18) 1 d PD N 1
H46 H 0.2872 0.0705 0.2464 0.100 Uiso 0.618(18) 1 calc PR N 1
C41X C 0.324(2) 0.121(3) 0.2862(14) 0.083(3) Uiso 0.382(18) 1 d PD N 2
H41X H 0.3158 0.1294 0.2474 0.100 Uiso 0.382(18) 1 calc PR N 2
C42X C 0.363(2) 0.172(3) 0.3155(17) 0.083(3) Uiso 0.382(18) 1 d PD N 2
H42X H 0.3837 0.2138 0.2972 0.100 Uiso 0.382(18) 1 calc PR N 2
C43X C 0.371(2) 0.160(2) 0.3728(16) 0.083(3) Uiso 0.382(18) 1 d PD N 2
H43X H 0.3892 0.2002 0.3954 0.100 Uiso 0.382(18) 1 calc PR N 2
C44X C 0.351(2) 0.088(3) 0.3979(15) 0.083(3) Uiso 0.382(18) 1 d PD N 2
H44X H 0.3613 0.0781 0.4360 0.100 Uiso 0.382(18) 1 calc PR N 2
C45X C 0.317(2) 0.032(2) 0.3674(17) 0.083(3) Uiso 0.382(18) 1 d PD N 2
H45X H 0.3079 -0.0201 0.3817 0.100 Uiso 0.382(18) 1 calc PR N 2
C46X C 0.297(2) 0.059(3) 0.3146(17) 0.083(3) Uiso 0.382(18) 1 d PD N 2
H46X H 0.2645 0.0332 0.2973 0.100 Uiso 0.382(18) 1 calc PR N 2
C47 C 0.1701(19) 0.689(5) 0.225(2) 0.065(4) Uiso 0.231(13) 1 d PD M 1
C48 C 0.1560(19) 0.676(4) 0.2774(19) 0.065(4) Uiso 0.231(13) 1 d PD M 1
C49 C 0.1975(18) 0.674(4) 0.318(2) 0.065(4) Uiso 0.231(13) 1 d PD M 1
C50 C 0.2490(19) 0.706(4) 0.310(2) 0.065(4) Uiso 0.231(13) 1 d PD M 1
C51 C 0.261(2) 0.718(4) 0.257(2) 0.065(4) Uiso 0.231(13) 1 d PD M 1
C52 C 0.2233(19) 0.712(4) 0.214(2) 0.065(4) Uiso 0.231(13) 1 d PD M 1
C47X C 0.1783(16) 0.689(3) 0.1906(18) 0.065(4) Uiso 0.269(13) 1 d PD M 2
C48X C 0.156(2) 0.683(4) 0.2403(16) 0.065(4) Uiso 0.269(13) 1 d PD M 2
C49X C 0.1905(16) 0.698(3) 0.285(2) 0.065(4) Uiso 0.269(13) 1 d PD M 2
C50X C 0.2464(16) 0.714(4) 0.281(2) 0.065(4) Uiso 0.269(13) 1 d PD M 2
C51X C 0.2647(18) 0.723(4) 0.2300(19) 0.065(4) Uiso 0.269(13) 1 d PD M 2
C52X C 0.2335(17) 0.704(3) 0.184(2) 0.065(4) Uiso 0.269(13) 1 d PD M 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'
N N 0.0061 0.0033 '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'
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
O3 Rh1 O1 176.6(3) . . y
O3 Rh1 O2 92.2(3) . . y
O1 Rh1 O2 88.7(3) . . y
O3 Rh1 O4 87.2(3) . . y
O1 Rh1 O4 91.7(3) . . y
O2 Rh1 O4 175.8(3) . . y
O3 Rh1 N1 94.9(3) . . y
O1 Rh1 N1 88.3(3) . . y
O2 Rh1 N1 92.2(3) . . y
O4 Rh1 N1 92.0(3) . . y
O3 Rh1 Rh2 88.2(2) . . y
O1 Rh1 Rh2 88.55(18) . . y
O2 Rh1 Rh2 87.78(19) . . y
O4 Rh1 Rh2 88.07(19) . . y
N1 Rh1 Rh2 176.8(2) . . y
O8 Rh2 O6 176.4(3) . . y
O8 Rh2 O7 87.6(3) . . y
O6 Rh2 O7 93.0(3) . . y
O8 Rh2 O5 90.5(3) . . y
O6 Rh2 O5 88.5(3) . . y
O7 Rh2 O5 173.7(3) . . y
O8 Rh2 Rh1 88.1(2) . . y
O6 Rh2 Rh1 88.39(19) . . y
O7 Rh2 Rh1 87.2(2) . . y
O5 Rh2 Rh1 86.71(18) . . y
O8 Rh2 C32 92.6(3) . 2 y
O6 Rh2 C32 90.9(2) . 2 y
O7 Rh2 C32 93.3(3) . 2 y
O5 Rh2 C32 92.9(2) . 2 y
Rh1 Rh2 C32 179.16(17) . 2 y
O10 Rh3 O9 88.7(3) . . y
O10 Rh3 O12 176.6(3) . . y
O9 Rh3 O12 90.5(4) . . y
O10 Rh3 O11 89.5(3) . . y
O9 Rh3 O11 175.3(3) . . y
O12 Rh3 O11 91.1(4) . . y
O10 Rh3 N2 92.3(3) . . y
O9 Rh3 N2 90.8(3) . . y
O12 Rh3 N2 91.0(3) . . y
O11 Rh3 N2 93.6(3) . . y
O10 Rh3 Rh4 88.63(18) . . y
O9 Rh3 Rh4 87.27(19) . . y
O12 Rh3 Rh4 88.1(2) . . y
O11 Rh3 Rh4 88.34(19) . . y
N2 Rh3 Rh4 177.8(2) . . y
O15 Rh4 O13 175.3(3) . . y
O15 Rh4 O14 88.2(3) . . y
O13 Rh4 O14 88.7(3) . . y
O15 Rh4 O16 91.4(3) . . y
O13 Rh4 O16 91.4(3) . . y
O14 Rh4 O16 174.6(3) . . y
O15 Rh4 Rh3 87.64(19) . . y
O13 Rh4 Rh3 88.76(18) . . y
O14 Rh4 Rh3 86.99(18) . . y
O16 Rh4 Rh3 87.62(18) . . y
O15 Rh4 O25 98.5(2) . 4 y
O13 Rh4 O25 85.4(2) . 4 y
O14 Rh4 O25 99.1(2) . 4 y
O16 Rh4 O25 86.2(2) . 4 y
Rh3 Rh4 O25 171.42(13) . 4 y
O18 Rh5 O17 90.3(3) . . y
O18 Rh5 O19 89.3(3) . . y
O17 Rh5 O19 176.3(3) . . y
O18 Rh5 O20 176.6(3) . . y
O17 Rh5 O20 89.8(3) . . y
O19 Rh5 O20 90.4(3) . . y
O18 Rh5 N3 91.0(3) . . y
O17 Rh5 N3 91.3(3) . . y
O19 Rh5 N3 92.3(3) . . y
O20 Rh5 N3 92.4(3) . . y
O18 Rh5 Rh6 88.7(2) . . y
O17 Rh5 Rh6 88.63(19) . . y
O19 Rh5 Rh6 87.7(2) . . y
O20 Rh5 Rh6 87.9(2) . . y
N3 Rh5 Rh6 179.7(2) . . y
O24 Rh6 O21 90.3(4) . . y
O24 Rh6 O22 174.2(3) . . y
O21 Rh6 O22 89.6(4) . . y
O24 Rh6 O23 89.6(4) . . y
O21 Rh6 O23 174.2(3) . . y
O22 Rh6 O23 89.9(3) . . y
O24 Rh6 Rh5 87.5(2) . . y
O21 Rh6 Rh5 86.9(2) . . y
O22 Rh6 Rh5 86.7(2) . . y
O23 Rh6 Rh5 87.2(2) . . y
O24 Rh6 C42 100.5(6) . 1_455 y
O21 Rh6 C42 96.9(6) . 1_455 y
O22 Rh6 C42 85.3(6) . 1_455 y
O23 Rh6 C42 88.9(6) . 1_455 y
Rh5 Rh6 C42 171.1(5) . 1_455 y
O24 Rh6 C42X 109.6(7) . 1_455 n
O21 Rh6 C42X 89.1(9) . 1_455 n
O22 Rh6 C42X 76.2(7) . 1_455 n
O23 Rh6 C42X 96.5(9) . 1_455 n
Rh5 Rh6 C42X 162.5(7) . 1_455 n
C42 Rh6 C42X 11.9(8) 1_455 1_455 n
C1 O1 Rh1 118.2(6) . . n
C2 O2 Rh1 118.5(6) . . n
C3 O3 Rh1 117.2(7) . . n
C4 O4 Rh1 116.8(7) . . n
C1 O5 Rh2 118.3(6) . . n
C2 O6 Rh2 118.1(6) . . n
C3 O7 Rh2 118.2(7) . . n
C4 O8 Rh2 118.3(7) . . n
C9 O9 Rh3 117.7(7) . . n
C10 O10 Rh3 116.1(6) . . n
C11 O11 Rh3 117.1(7) . . n
C12 O12 Rh3 116.4(7) . . n
C9 O13 Rh4 116.1(6) . . n
C10 O14 Rh4 118.3(7) . . n
C11 O15 Rh4 120.1(7) . . n
C12 O16 Rh4 116.6(7) . . n
C17 O17 Rh5 117.0(7) . . n
C18 O18 Rh5 117.1(7) . . n
C19 O19 Rh5 118.0(7) . . n
C20 O20 Rh5 117.9(8) . . n
C17 O21 Rh6 119.0(8) . . n
C18 O22 Rh6 118.9(7) . . n
C19 O23 Rh6 118.0(7) . . n
C20 O24 Rh6 118.3(8) . . n
O1 C1 O5 128.2(9) . . n
O1 C1 C5 114.7(8) . . n
O5 C1 C5 117.0(9) . . n
O6 C2 O2 127.0(9) . . n
O6 C2 C6 116.0(9) . . n
O2 C2 C6 116.9(10) . . n
O7 C3 O3 128.8(10) . . n
O7 C3 C7 115.0(10) . . n
O3 C3 C7 116.1(10) . . n
O8 C4 O4 128.6(11) . . n
O8 C4 C8 116.9(10) . . n
O4 C4 C8 114.5(10) . . n
F1 C5 F2 107.0(17) . . n
F1 C5 F3 112.1(15) . . n
F2 C5 F3 97.3(16) . . n
F1 C5 C1 117.4(14) . . n
F2 C5 C1 114.4(14) . . n
F3 C5 C1 106.9(11) . . n
F4 C6 F5 113.0(16) . . n
F4 C6 F6 107.2(17) . . n
F5 C6 F6 109.8(17) . . n
F4 C6 C2 112.8(13) . . n
F5 C6 C2 108.7(13) . . n
F6 C6 C2 105.1(14) . . n
F9 C7 F7 107.1(17) . . n
F9 C7 F8 99.3(17) . . n
F7 C7 F8 114.7(15) . . n
F9 C7 C3 111.2(16) . . n
F7 C7 C3 114.5(13) . . n
F8 C7 C3 109.0(13) . . n
F11 C8 F10 112.7(16) . . n
F11 C8 F12 101.6(17) . . n
F10 C8 F12 110.2(15) . . n
F11 C8 C4 114.2(15) . . n
F10 C8 C4 114.6(12) . . n
F12 C8 C4 102.0(13) . . n
O9 C9 O13 130.0(10) . . n
O9 C9 C13 114.7(10) . . n
O13 C9 C13 115.2(10) . . n
O14 C10 O10 129.8(10) . . n
O14 C10 C14 115.6(10) . . n
O10 C10 C14 114.5(9) . . n
O15 C11 O11 126.8(11) . . n
O15 C11 C15 117.7(10) . . n
O11 C11 C15 115.3(10) . . n
O12 C12 O16 131.2(11) . . n
O12 C12 C16 115.6(11) . . n
O16 C12 C16 113.1(11) . . n
F14 C13 F13 106.8(16) . . n
F14 C13 F15 95.8(16) . . n
F13 C13 F15 116.0(15) . . n
F14 C13 C9 117.7(15) . . n
F13 C13 C9 112.2(13) . . n
F15 C13 C9 107.6(13) . . n
F17 C14 F16 109.4(15) . . n
F17 C14 F18 90.2(15) . . n
F16 C14 F18 108.8(14) . . n
F17 C14 C10 121.1(15) . . n
F16 C14 C10 117.8(12) . . n
F18 C14 C10 105.1(13) . . n
F19 C15 F21 115.5(16) . . n
F19 C15 F20 109.2(16) . . n
F21 C15 F20 95.8(15) . . n
F19 C15 C11 115.7(13) . . n
F21 C15 C11 112.7(14) . . n
F20 C15 C11 105.5(13) . . n
F22 C16 F23 124(2) . . n
F22 C16 F24 99.3(19) . . n
F23 C16 F24 96.1(18) . . n
F22 C16 C12 112.1(17) . . n
F23 C16 C12 115.3(17) . . n
F24 C16 C12 104.2(17) . . n
O21 C17 O17 128.4(12) . . n
O21 C17 C21 117.5(11) . . n
O17 C17 C21 113.9(11) . . n
O22 C18 O18 128.6(11) . . n
O22 C18 C22 117.8(10) . . n
O18 C18 C22 113.7(10) . . n
O23 C19 O19 129.0(11) . . n
O23 C19 C23 116.6(10) . . n
O19 C19 C23 114.3(10) . . n
O24 C20 O20 128.4(12) . . n
O24 C20 C24 114.2(12) . . n
O20 C20 C24 117.3(12) . . n
F25 C21 F26 112.9(14) . . n
F25 C21 F27 108.3(15) . . n
F26 C21 F27 98.6(15) . . n
F25 C21 C17 115.1(12) . . n
F26 C21 C17 108.8(13) . . n
F27 C21 C17 111.9(14) . . n
F29 C22 F28 110.2(15) . . n
F29 C22 F30 106.6(15) . . n
F28 C22 F30 106.1(16) . . n
F29 C22 C18 115.3(13) . . n
F28 C22 C18 105.0(13) . . n
F30 C22 C18 113.2(13) . . n
F32 C23 F33 112.5(16) . . n
F32 C23 F31 106.2(15) . . n
F33 C23 F31 107.4(15) . . n
F32 C23 C19 112.4(12) . . n
F33 C23 C19 108.7(13) . . n
F31 C23 C19 109.6(12) . . n
F35 C24 F34 114.8(18) . . n
F35 C24 F36 102.7(17) . . n
F34 C24 F36 103.2(16) . . n
F35 C24 C20 115.8(16) . . n
F34 C24 C20 108.4(14) . . n
F36 C24 C20 111.1(14) . . n
C29 N1 C28 118.1(8) . . n
C29 N1 Rh1 119.1(6) . . n
C28 N1 Rh1 122.8(6) . . n
C34 N2 C33 118.3(7) . . n
C34 N2 Rh3 118.5(6) . . n
C33 N2 Rh3 123.1(6) . . n
C38 N3 C39 119.1(8) . . n
C38 N3 Rh5 120.8(6) . . n
C39 N3 Rh5 120.1(6) . . n
O25 C25 C26 107.7(6) . . n
O25 C25 C31 109.9(6) . . n
C26 C25 C31 111.3(6) . . n
O25 C25 C36 106.9(6) . . n
C26 C25 C36 114.2(7) . . n
C31 C25 C36 106.7(6) . . n
C27 C26 C30 117.0(8) . . n
C27 C26 C25 120.2(7) . . n
C30 C26 C25 122.0(8) . . n
C28 C27 C26 120.3(8) . . n
N1 C28 C27 122.3(8) . . n
N1 C29 C30 122.6(8) . . n
C29 C30 C26 119.8(8) . . n
C32 C31 C35 116.8(7) . . n
C32 C31 C25 123.4(7) . . n
C35 C31 C25 119.7(7) . . n
C33 C32 C31 120.3(8) . . n
N2 C33 C32 121.7(8) . . n
N2 C34 C35 123.1(9) . . n
C34 C35 C31 119.5(9) . . n
C37 C36 C40 117.9(7) . . n
C37 C36 C25 118.7(7) . . n
C40 C36 C25 123.3(7) . . n
C38 C37 C36 119.5(8) . . n
N3 C38 C37 121.9(8) . . n
N3 C39 C40 122.3(9) . . n
C39 C40 C36 119.2(8) . . n
C42 C41 C46 121(2) . . n
C41 C42 C43 118(2) . . n
C44 C43 C42 120(2) . . n
C43 C44 C45 123(3) . . n
C44 C45 C46 116(3) . . n
C45 C46 C41 121(2) . . n
C42X C41X C46X 119(3) . . n
C43X C42X C41X 117(2) . . n
C44X C43X C42X 122(3) . . n
C43X C44X C45X 121(3) . . n
C46X C45X C44X 115(3) . . n
C45X C46X C41X 122(3) . . n
C52 C47 C48 120(4) . . n
C49 C48 C47 119(4) . . n
C48 C49 C50 121(4) . . n
C51 C50 C49 116(4) . . n
C52 C51 C50 124(4) . . n
C51 C52 C47 117(4) . . n
C48X C47X C52X 124(4) . . n
C47X C48X C49X 117(4) . . n
C48X C49X C50X 122(4) . . n
C51X C50X C49X 117(4) . . n
C52X C51X C50X 124(4) . . n
C51X C52X C47X 115(4) . . n
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 O3 2.024(7) . y
Rh1 O1 2.024(7) . y
Rh1 O2 2.034(7) . y
Rh1 O4 2.040(7) . y
Rh1 N1 2.125(7) . y
Rh1 Rh2 2.4105(9) . y
Rh2 O8 2.025(7) . y
Rh2 O6 2.028(7) . y
Rh2 O7 2.029(7) . y
Rh2 O5 2.058(7) . y
Rh2 C32 2.781(8) 2 y
Rh3 O10 2.033(7) . y
Rh3 O9 2.038(8) . y
Rh3 O12 2.041(8) . y
Rh3 O11 2.044(8) . y
Rh3 N2 2.166(7) . y
Rh3 Rh4 2.4130(10) . y
Rh4 O15 2.011(8) . y
Rh4 O13 2.031(7) . y
Rh4 O14 2.037(7) . y
Rh4 O16 2.045(7) . y
Rh4 O25 2.470(5) 4 y
Rh5 O18 2.007(8) . y
Rh5 O17 2.023(8) . y
Rh5 O19 2.026(7) . y
Rh5 O20 2.029(7) . y
Rh5 N3 2.137(7) . y
Rh5 Rh6 2.4126(10) . y
Rh6 O24 2.033(9) . y
Rh6 O21 2.034(8) . y
Rh6 O22 2.040(9) . y
Rh6 O23 2.045(8) . y
Rh6 C42 2.66(3) 1_455 y
Rh6 C42X 2.77(5) 1_455 n
O1 C1 1.243(11) . n
O2 C2 1.271(12) . n
O3 C3 1.249(13) . n
O4 C4 1.281(13) . n
O5 C1 1.249(11) . n
O6 C2 1.270(12) . n
O7 C3 1.244(13) . n
O8 C4 1.245(13) . n
O9 C9 1.245(13) . n
O10 C10 1.264(12) . n
O11 C11 1.281(13) . n
O12 C12 1.239(13) . n
O13 C9 1.264(13) . n
O14 C10 1.230(12) . n
O15 C11 1.259(13) . n
O16 C12 1.241(13) . n
O17 C17 1.270(14) . n
O18 C18 1.279(13) . n
O19 C19 1.246(14) . n
O20 C20 1.255(14) . n
O21 C17 1.234(15) . n
O22 C18 1.217(14) . n
O23 C19 1.228(13) . n
O24 C20 1.245(15) . n
C1 C5 1.522(15) . n
C2 C6 1.527(17) . n
C3 C7 1.525(18) . n
C4 C8 1.513(19) . n
C5 F1 1.270(17) . n
C5 F2 1.348(19) . n
C5 F3 1.365(17) . n
C6 F4 1.312(18) . n
C6 F5 1.318(18) . n
C6 F6 1.346(19) . n
C7 F9 1.30(2) . n
C7 F7 1.333(18) . n
C7 F8 1.379(19) . n
C8 F11 1.315(19) . n
C8 F10 1.327(18) . n
C8 F12 1.381(19) . n
C9 C13 1.528(18) . n
C10 C14 1.505(18) . n
C11 C15 1.518(19) . n
C12 C16 1.56(2) . n
C13 F14 1.32(2) . n
C13 F13 1.345(19) . n
C13 F15 1.374(18) . n
C14 F17 1.280(19) . n
C14 F16 1.320(18) . n
C14 F18 1.412(19) . n
C15 F19 1.280(18) . n
C15 F21 1.324(19) . n
C15 F20 1.37(2) . n
C16 F22 1.28(2) . n
C16 F23 1.28(2) . n
C16 F24 1.42(2) . n
C17 C21 1.511(19) . n
C18 C22 1.548(18) . n
C19 C23 1.529(17) . n
C20 C24 1.52(2) . n
C21 F25 1.319(17) . n
C21 F26 1.336(18) . n
C21 F27 1.340(19) . n
C22 F29 1.308(18) . n
C22 F28 1.322(18) . n
C22 F30 1.361(19) . n
C23 F32 1.305(17) . n
C23 F33 1.315(17) . n
C23 F31 1.359(17) . n
C24 F35 1.31(2) . n
C24 F34 1.31(2) . n
C24 F36 1.38(2) . n
O25 C25 1.430(10) . n
N1 C29 1.337(12) . n
N1 C28 1.343(12) . n
N2 C34 1.338(12) . n
N2 C33 1.345(12) . n
N3 C38 1.331(12) . n
N3 C39 1.334(12) . n
C25 C26 1.526(11) . n
C25 C31 1.528(10) . n
C25 C36 1.529(11) . n
C26 C27 1.384(12) . n
C26 C30 1.394(12) . n
C27 C28 1.366(13) . n
C29 C30 1.369(13) . n
C31 C32 1.392(12) . n
C31 C35 1.400(12) . n
C32 C33 1.389(12) . n
C34 C35 1.376(13) . n
C36 C37 1.387(12) . n
C36 C40 1.391(12) . n
C37 C38 1.387(12) . n
C39 C40 1.382(13) . n
C41 C42 1.370(15) . n
C41 C46 1.398(15) . n
C42 C43 1.383(15) . n
C43 C44 1.374(15) . n
C44 C45 1.375(15) . n
C45 C46 1.384(15) . n
C41X C42X 1.384(16) . n
C41X C46X 1.384(16) . n
C42X C43X 1.382(16) . n
C43X C44X 1.381(16) . n
C44X C45X 1.383(16) . n
C45X C46X 1.382(16) . n
C47 C52 1.33(2) . n
C47 C48 1.33(2) . n
C48 C49 1.32(2) . n
C49 C50 1.33(2) . n
C50 C51 1.32(2) . n
C51 C52 1.32(2) . n
C47X C48X 1.32(2) . n
C47X C52X 1.32(2) . n
C48X C49X 1.32(2) . n
C49X C50X 1.33(2) . n
C50X C51X 1.32(2) . n
C51X C52X 1.32(2) . n
