#------------------------------------------------------------------------------
#$Date: 2018-10-29 09:33:49 +0200 (Mon, 29 Oct 2018) $
#$Revision: 211691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/59/7035911.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_7035911
loop_
_publ_author_name
'Itoh, Takahiro'
'Kondo, Mio'
'Sakamoto, Hirotoshi'
'Wakabayashi, Kaori'
'Kanaike, Mari'
'Itami, Kenichiro'
'Masaoka, Shigeyuki'
_publ_section_title
;
 Porous frameworks constructed by non-covalent linking of
 substitution-inert metal complexes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15334
_journal_page_last               15342
_journal_paper_doi               10.1039/c5dt01620g
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C85 H66 F20 O13 Rh2'
_chemical_formula_sum            'C85 H66 F20 O13 Rh2'
_chemical_formula_weight         1881.2
_chemical_name_systematic
;
Rh_2_ppeb_4_PN
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-07-01T19:32:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-02-13 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                99.05495(72)
_cell_angle_beta                 96.00454(70)
_cell_angle_gamma                112.85896(70)
_cell_formula_units_Z            2
_cell_length_a                   15.15258(70)
_cell_length_b                   15.38444(38)
_cell_length_c                   19.50868(42)
_cell_measurement_reflns_used    26409
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.465
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.710747
_cell_volume                     4069.1(2)
_computing_cell_refinement       'RAPID AUTO (Rigaku)'
_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_data_reduction        'RAPID AUTO (Rigaku)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40282
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1955)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.035
_refine_diff_density_max         2.055
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         18528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1108P)²+2.8188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                13311
_reflns_number_total             18528
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5dt01620g2.cif
_cod_data_source_block           Rh_2_ppeb_4_PN
_cod_depositor_comments
;
Adding full bibliography for 7035910--7035912.cif.

2018-09-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C170 H132 F40 O26 Rh4'
_cod_original_formula_weight         3762.4
_cod_original_formula_moiety         'C170 H132 F40 O26 Rh4'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        4069.14(17)
_cod_database_code               7035911
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6381(2) 1.0055(2) 0.09458(14) 0.0190(5) Uani 1 1 d .
C2 C 0.7173(2) 1.0135(2) 0.15135(14) 0.0208(5) Uani 1 1 d .
C3 C 0.7020(2) 0.9385(2) 0.18682(15) 0.0233(6) Uani 1 1 d .
H3 H 0.6429 0.8844 0.1755 0.028 Uiso 1 1 calc R
C4 C 0.7749(2) 0.9446(2) 0.23905(16) 0.0250(6) Uani 1 1 d .
H4 H 0.7651 0.8936 0.2617 0.03 Uiso 1 1 calc R
C5 C 0.8634(2) 1.0270(2) 0.25806(15) 0.0251(6) Uani 1 1 d .
C6 C 0.8778(2) 1.1024(2) 0.22293(16) 0.0262(6) Uani 1 1 d .
H6 H 0.9358 1.1577 0.2355 0.031 Uiso 1 1 calc R
C7 C 0.8053(2) 1.0949(2) 0.16879(15) 0.0229(6) Uani 1 1 d .
H7 H 0.8159 1.1444 0.1445 0.028 Uiso 1 1 calc R
C8 C 0.9355(2) 1.0299(2) 0.31321(16) 0.0284(6) Uani 1 1 d .
C9 C 0.9911(2) 1.0274(3) 0.36045(17) 0.0299(7) Uani 1 1 d .
C10 C 1.0522(2) 1.0151(2) 0.41592(16) 0.0275(6) Uani 1 1 d .
C11 C 1.0381(2) 0.9237(3) 0.42563(18) 0.0335(7) Uani 1 1 d .
C12 C 1.0940(3) 0.9089(3) 0.4794(2) 0.0388(8) Uani 1 1 d .
C13 C 1.1645(2) 0.9865(3) 0.52642(18) 0.0353(8) Uani 1 1 d .
C14 C 1.1802(2) 1.0783(3) 0.51895(19) 0.0414(9) Uani 1 1 d .
C15 C 1.1246(3) 1.0923(3) 0.46410(19) 0.0393(8) Uani 1 1 d .
C16 C 0.5088(2) 0.86055(19) -0.08903(14) 0.0195(5) Uani 1 1 d .
C17 C 0.5079(2) 0.7828(2) -0.14638(15) 0.0235(6) Uani 1 1 d .
C18 C 0.4255(3) 0.6961(2) -0.16847(17) 0.0315(7) Uani 1 1 d .
H18 H 0.3727 0.6845 -0.1453 0.038 Uiso 1 1 calc R
C19 C 0.4219(3) 0.6269(2) -0.22499(19) 0.0375(8) Uani 1 1 d .
H19 H 0.3661 0.5698 -0.2406 0.045 Uiso 1 1 calc R
C20 C 0.5015(3) 0.6428(2) -0.25809(16) 0.0343(7) Uani 1 1 d .
C21 C 0.5850(3) 0.7290(3) -0.23471(18) 0.0376(8) Uani 1 1 d .
H21 H 0.6392 0.7391 -0.256 0.045 Uiso 1 1 calc R
C22 C 0.5871(3) 0.7992(2) -0.18017(17) 0.0328(7) Uani 1 1 d .
H22 H 0.6417 0.8576 -0.1661 0.039 Uiso 1 1 calc R
C23 C 0.5018(3) 0.5727(3) -0.31656(19) 0.0413(9) Uani 1 1 d .
C24 C 0.5064(3) 0.5188(3) -0.36524(19) 0.0438(9) Uani 1 1 d .
C25 C 0.5137(3) 0.4540(2) -0.42341(17) 0.0384(8) Uani 1 1 d .
C26 C 0.4376(3) 0.3681(3) -0.4548(2) 0.0484(10) Uani 1 1 d .
C27 C 0.4433(3) 0.3047(3) -0.5107(2) 0.0511(10) Uani 1 1 d .
C28 C 0.5268(3) 0.3279(2) -0.53768(17) 0.0357(8) Uani 1 1 d .
C29 C 0.6051(3) 0.4127(3) -0.5074(2) 0.0501(10) Uani 1 1 d .
C30 C 0.5979(3) 0.4754(3) -0.4510(2) 0.0474(10) Uani 1 1 d .
C31 C 0.1358(3) 0.6711(3) 0.0458(3) 0.0519(10) Uani 1 1 d .
H31A H 0.0748 0.6249 0.0524 0.078 Uiso 1 1 calc R
H31B H 0.175 0.6383 0.0303 0.078 Uiso 1 1 calc R
H31C H 0.1242 0.7048 0.0108 0.078 Uiso 1 1 calc R
C32 C 0.1878(4) 0.7417(3) 0.1138(3) 0.0591(13) Uani 1 1 d .
H32A H 0.197 0.7062 0.1488 0.071 Uiso 1 1 calc R
H32B H 0.1462 0.7724 0.1294 0.071 Uiso 1 1 calc R
C33 C 0.2857(2) 0.8197(2) 0.11202(18) 0.0303(7) Uani 1 1 d .
C34 C 0.3393(3) 0.8921(3) 0.17949(17) 0.0341(7) Uani 1 1 d .
H34A H 0.3859 0.9501 0.1687 0.041 Uiso 1 1 calc R
H34B H 0.2933 0.9095 0.2031 0.041 Uiso 1 1 calc R
C35 C 0.3919(4) 0.8549(4) 0.2284(3) 0.0685(15) Uani 1 1 d .
H35A H 0.4249 0.9036 0.2707 0.103 Uiso 1 1 calc R
H35B H 0.4385 0.8389 0.2057 0.103 Uiso 1 1 calc R
H35C H 0.3459 0.7982 0.2401 0.103 Uiso 1 1 calc R
C36 C 0.3616(2) 0.9948(2) 0.40655(14) 0.0198(5) Uani 1 1 d .
C37 C 0.2823(2) 0.9865(2) 0.35002(14) 0.0218(6) Uani 1 1 d .
C38 C 0.1977(2) 0.9022(2) 0.32945(16) 0.0264(6) Uani 1 1 d .
H38 H 0.1892 0.8512 0.3518 0.032 Uiso 1 1 calc R
C39 C 0.1248(2) 0.8938(2) 0.27487(16) 0.0280(6) Uani 1 1 d .
H39 H 0.0691 0.8364 0.2599 0.034 Uiso 1 1 calc R
C40 C 0.1361(2) 0.9713(2) 0.24344(15) 0.0262(6) Uani 1 1 d .
C41 C 0.2212(2) 1.0570(2) 0.26570(17) 0.0284(6) Uani 1 1 d .
H41 H 0.2281 1.1096 0.2455 0.034 Uiso 1 1 calc R
C42 C 0.2953(2) 1.0640(2) 0.31757(16) 0.0266(6) Uani 1 1 d .
H42 H 0.3528 1.1198 0.3305 0.032 Uiso 1 1 calc R
C43 C 0.0643(2) 0.9694(3) 0.18919(17) 0.0301(7) Uani 1 1 d .
C44 C 0.0090(2) 0.9759(3) 0.14325(17) 0.0318(7) Uani 1 1 d .
C45 C -0.0501(2) 0.9907(3) 0.08868(17) 0.0305(7) Uani 1 1 d .
C46 C -0.1390(3) 0.9206(3) 0.0545(2) 0.0419(9) Uani 1 1 d .
C47 C -0.1951(3) 0.9351(3) 0.0005(2) 0.0459(10) Uani 1 1 d .
C48 C -0.1620(3) 1.0217(3) -0.02014(18) 0.0366(8) Uani 1 1 d .
C49 C -0.0746(3) 1.0937(3) 0.01414(19) 0.0398(8) Uani 1 1 d .
C50 C -0.0199(3) 1.0782(3) 0.06820(19) 0.0364(8) Uani 1 1 d .
C51 C 0.4966(2) 1.1424(2) 0.58941(14) 0.0205(5) Uani 1 1 d .
C52 C 0.5014(2) 1.2218(2) 0.64731(14) 0.0216(6) Uani 1 1 d .
C53 C 0.4256(2) 1.2049(2) 0.68524(16) 0.0254(6) Uani 1 1 d .
H53 H 0.3718 1.1457 0.6736 0.03 Uiso 1 1 calc R
C54 C 0.4303(2) 1.2762(2) 0.74022(16) 0.0276(6) Uani 1 1 d .
H54 H 0.379 1.2652 0.7649 0.033 Uiso 1 1 calc R
C55 C 0.5119(2) 1.3649(2) 0.75898(15) 0.0264(6) Uani 1 1 d .
C56 C 0.5882(2) 1.3815(2) 0.72146(16) 0.0288(6) Uani 1 1 d .
H56 H 0.6429 1.4399 0.734 0.035 Uiso 1 1 calc R
C57 C 0.5822(2) 1.3108(2) 0.66556(16) 0.0258(6) Uani 1 1 d .
H57 H 0.6324 1.3225 0.6398 0.031 Uiso 1 1 calc R
C58 C 0.5139(3) 1.4368(2) 0.81687(17) 0.0311(7) Uani 1 1 d .
C59 C 0.5102(3) 1.4923(2) 0.86534(18) 0.0329(7) Uani 1 1 d .
C60 C 0.4980(3) 1.5531(2) 0.92336(17) 0.0308(7) Uani 1 1 d .
C61 C 0.4053(3) 1.5424(3) 0.9333(2) 0.0434(9) Uani 1 1 d .
C62 C 0.3892(3) 1.5974(3) 0.9896(2) 0.0472(9) Uani 1 1 d .
C63 C 0.4668(3) 1.6659(2) 1.03785(18) 0.0346(7) Uani 1 1 d .
C64 C 0.5597(3) 1.6789(3) 1.0297(2) 0.0463(9) Uani 1 1 d .
C65 C 0.5741(3) 1.6235(3) 0.9727(2) 0.0405(8) Uani 1 1 d .
C66 C 0.4025(4) 0.8658(4) 0.7315(3) 0.0621(13) Uani 1 1 d .
H66A H 0.4338 0.9168 0.7728 0.093 Uiso 1 1 calc R
H66B H 0.4509 0.8535 0.7087 0.093 Uiso 1 1 calc R
H66C H 0.3609 0.8083 0.7449 0.093 Uiso 1 1 calc R
C67 C 0.3428(3) 0.8954(2) 0.68166(17) 0.0340(7) Uani 1 1 d .
H67A H 0.2949 0.9092 0.7053 0.041 Uiso 1 1 calc R
H67B H 0.3849 0.9543 0.6691 0.041 Uiso 1 1 calc R
C68 C 0.2915(3) 0.8192(3) 0.61575(18) 0.0347(7) Uani 1 1 d .
C69 C 0.2020(5) 0.7341(4) 0.6210(3) 0.094(2) Uani 1 1 d .
H69A H 0.2205 0.7022 0.6554 0.112 Uiso 1 1 calc R
H69B H 0.1567 0.7582 0.6393 0.112 Uiso 1 1 calc R
C70 C 0.1499(3) 0.6609(3) 0.5550(3) 0.0646(13) Uani 1 1 d .
H70A H 0.0941 0.6103 0.5645 0.097 Uiso 1 1 calc R
H70B H 0.1928 0.6342 0.5371 0.097 Uiso 1 1 calc R
H70C H 0.1292 0.6907 0.5207 0.097 Uiso 1 1 calc R
C71 C 0.9012(5) 0.6822(5) 0.1307(4) 0.106(2) Uani 1 1 d .
H71A H 0.8943 0.7146 0.0935 0.159 Uiso 1 1 calc R
H71B H 0.8696 0.6136 0.1128 0.159 Uiso 1 1 calc R
H71C H 0.9691 0.7006 0.1477 0.159 Uiso 1 1 calc R
C72 C 0.8518(4) 0.7122(4) 0.1943(4) 0.085(2) Uani 1 1 d .
H72A H 0.883 0.7815 0.2126 0.102 Uiso 1 1 calc R
H72B H 0.7831 0.6939 0.1777 0.102 Uiso 1 1 calc R
C73 C 0.8652(4) 0.6585(4) 0.2527(5) 0.111(3) Uani 1 1 d .
C74 C 0.7961(5) 0.6491(5) 0.2981(5) 0.136(4) Uani 1 1 d .
H74A H 0.7314 0.6075 0.2716 0.164 Uiso 1 1 calc R
H74B H 0.7971 0.7121 0.316 0.164 Uiso 1 1 calc R
C75 C 0.8199(5) 0.6039(5) 0.3640(4) 0.095(2) Uani 1 1 d .
H75A H 0.7725 0.5986 0.394 0.143 Uiso 1 1 calc R
H75B H 0.8837 0.6454 0.3906 0.143 Uiso 1 1 calc R
H75C H 0.8176 0.541 0.3464 0.143 Uiso 1 1 calc R
C76 C 0.1719(5) 0.3958(5) 0.1218(5) 0.097(2) Uani 1 1 d .
H76A H 0.2304 0.4368 0.1081 0.146 Uiso 1 1 calc R
H76B H 0.1409 0.3361 0.0873 0.146 Uiso 1 1 calc R
H76C H 0.188 0.3829 0.1669 0.146 Uiso 1 1 calc R
C77 C 0.1030(5) 0.4461(4) 0.1267(4) 0.0917(18) Uani 1 1 d .
H77A H 0.1359 0.5069 0.1609 0.11 Uiso 1 1 calc R
H77B H 0.0894 0.4608 0.0813 0.11 Uiso 1 1 calc R
C78 C 0.0089(4) 0.3897(4) 0.1472(3) 0.0673(12) Uani 1 1 d .
C79 C -0.0596(4) 0.4397(4) 0.1541(4) 0.0860(18) Uani 1 1 d .
H79A H -0.0286 0.4971 0.1917 0.103 Uiso 1 1 calc R
H79B H -0.0698 0.4604 0.1106 0.103 Uiso 1 1 calc R
C80 C -0.1556(5) 0.3790(6) 0.1691(5) 0.125(3) Uani 1 1 d .
H80A H -0.1948 0.4153 0.1725 0.187 Uiso 1 1 calc R
H80B H -0.1466 0.3597 0.2128 0.187 Uiso 1 1 calc R
H80C H -0.1878 0.3226 0.1316 0.187 Uiso 1 1 calc R
C81 C 0.1331(6) 0.6239(6) 0.3550(4) 0.106(2) Uani 1 1 d .
H81A H 0.0965 0.6584 0.373 0.16 Uiso 1 1 calc R
H81B H 0.1363 0.6275 0.3066 0.16 Uiso 1 1 calc R
H81C H 0.1978 0.6523 0.3823 0.16 Uiso 1 1 calc R
C82 C 0.0835(5) 0.5188(5) 0.3600(4) 0.104(2) Uani 1 1 d .
H82A H 0.079 0.5165 0.4089 0.125 Uiso 1 1 calc R
H82B H 0.0176 0.4918 0.3333 0.125 Uiso 1 1 calc R
C83 C 0.1338(4) 0.4556(5) 0.3332(3) 0.0883(18) Uani 1 1 d .
C84 C 0.0966(4) 0.3508(5) 0.3436(3) 0.091(2) Uani 1 1 d .
H84A H 0.1109 0.3521 0.3935 0.109 Uiso 1 1 calc R
H84B H 0.0264 0.3199 0.3287 0.109 Uiso 1 1 calc R
C85 C 0.1414(5) 0.2899(5) 0.3029(4) 0.097(2) Uani 1 1 d .
H85A H 0.1146 0.2256 0.3112 0.146 Uiso 1 1 calc R
H85B H 0.2107 0.3184 0.3186 0.146 Uiso 1 1 calc R
H85C H 0.1271 0.2875 0.2533 0.146 Uiso 1 1 calc R
O1 O 0.55255(15) 0.94715(15) 0.09500(11) 0.0218(4) Uani 1 1 d .
O2 O 0.45120(15) 0.83427(14) -0.04646(11) 0.0215(4) Uani 1 1 d .
O3 O 0.33517(15) 0.94045(16) -0.05082(11) 0.0218(4) Uani 1 1 d .
O4 O 0.43463(15) 1.05434(15) 0.08989(11) 0.0213(4) Uani 1 1 d .
O5 O 0.31669(15) 0.82259(15) 0.05751(11) 0.0232(4) Uani 1 1 d .
O6 O 0.33466(15) 0.94246(16) 0.45126(11) 0.0226(4) Uani 1 1 d .
O7 O 0.43844(15) 1.05805(15) 0.59083(11) 0.0220(4) Uani 1 1 d .
O8 O 0.55288(15) 0.94840(15) 0.59512(11) 0.0216(4) Uani 1 1 d .
O9 O 0.44712(16) 0.83333(15) 0.45443(11) 0.0225(4) Uani 1 1 d .
O10 O 0.31883(16) 0.82350(16) 0.56015(11) 0.0242(5) Uani 1 1 d .
O11 O 0.9319(4) 0.6341(4) 0.2625(3) 0.1281(19) Uani 1 1 d .
O12 O -0.0122(3) 0.3099(3) 0.1597(3) 0.0990(14) Uani 1 1 d .
O13 O 0.2015(4) 0.4885(4) 0.3052(3) 0.142(2) Uani 1 1 d .
F1 F 0.96837(18) 0.84618(17) 0.38062(13) 0.0584(7) Uani 1 1 d .
F2 F 1.0785(2) 0.81943(18) 0.48603(15) 0.0673(8) Uani 1 1 d .
F3 F 1.21735(15) 0.97371(19) 0.57953(11) 0.0452(5) Uani 1 1 d .
F4 F 1.24512(19) 1.15341(19) 0.56745(14) 0.0746(9) Uani 1 1 d .
F5 F 1.1398(2) 1.18256(17) 0.45973(14) 0.0670(8) Uani 1 1 d .
F6 F 0.3557(3) 0.3438(2) -0.4295(2) 0.1009(14) Uani 1 1 d .
F7 F 0.3674(2) 0.2211(2) -0.53906(19) 0.0975(12) Uani 1 1 d .
F8 F 0.5318(2) 0.26900(17) -0.59311(12) 0.0503(6) Uani 1 1 d .
F9 F 0.6860(2) 0.4366(2) -0.5350(2) 0.0970(12) Uani 1 1 d .
F10 F 0.6744(2) 0.5600(2) -0.4254(2) 0.1007(13) Uani 1 1 d .
F11 F -0.17249(17) 0.83545(19) 0.07332(15) 0.0698(9) Uani 1 1 d .
F12 F -0.28166(18) 0.8655(2) -0.03058(16) 0.0773(9) Uani 1 1 d .
F13 F -0.21462(16) 1.03428(19) -0.07374(12) 0.0468(6) Uani 1 1 d .
F14 F -0.0407(2) 1.17715(18) -0.00707(14) 0.0654(7) Uani 1 1 d .
F15 F 0.06836(18) 1.14869(17) 0.09890(14) 0.0610(7) Uani 1 1 d .
F16 F 0.32867(18) 1.4780(2) 0.88519(15) 0.0791(9) Uani 1 1 d .
F17 F 0.2988(2) 1.5842(2) 0.99609(17) 0.0844(10) Uani 1 1 d .
F18 F 0.4533(2) 1.71840(17) 1.09329(11) 0.0500(6) Uani 1 1 d .
F19 F 0.6340(2) 1.7411(2) 1.07984(16) 0.0885(11) Uani 1 1 d .
F20 F 0.66573(18) 1.6357(2) 0.96866(16) 0.0739(9) Uani 1 1 d .
Rh01 Rh 0.440120(14) 0.940955(14) 0.023421(10) 0.01589(9) Uani 1 1 d .
Rh02 Rh 0.440164(14) 0.942299(14) 0.524399(10) 0.01622(9) Uani 1 1 d .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
O1 C1 O3 126.6(2) . 2_675
O1 C1 C2 117.5(2) . .
O3 C1 C2 115.9(2) 2_675 .
C7 C2 C3 120.1(3) . .
C7 C2 C1 120.6(3) . .
C3 C2 C1 119.3(3) . .
C4 C3 C2 119.9(3) . .
C4 C3 H3 120 . .
C2 C3 H3 120 . .
C3 C4 C5 120.6(3) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 119.2(3) . .
C6 C5 C8 122.7(3) . .
C4 C5 C8 118.1(3) . .
C5 C6 C7 120.2(3) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C2 C7 C6 120.0(3) . .
C2 C7 H7 120 . .
C6 C7 H7 120 . .
C9 C8 C5 175.7(4) . .
C8 C9 C10 174.8(4) . .
C15 C10 C11 116.5(3) . .
C15 C10 C9 122.7(3) . .
C11 C10 C9 120.7(3) . .
F1 C11 C12 118.5(3) . .
F1 C11 C10 119.0(3) . .
C12 C11 C10 122.5(3) . .
F2 C12 C13 120.1(3) . .
F2 C12 C11 120.2(3) . .
C13 C12 C11 119.7(3) . .
F3 C13 C12 120.5(4) . .
F3 C13 C14 119.8(3) . .
C12 C13 C14 119.6(3) . .
F4 C14 C13 119.1(3) . .
F4 C14 C15 120.6(4) . .
C13 C14 C15 120.2(3) . .
F5 C15 C10 119.9(3) . .
F5 C15 C14 118.6(3) . .
C10 C15 C14 121.5(3) . .
O4 C16 O2 127.1(3) 2_675 .
O4 C16 C17 116.0(2) 2_675 .
O2 C16 C17 116.9(2) . .
C22 C17 C18 119.9(3) . .
C22 C17 C16 120.0(3) . .
C18 C17 C16 120.1(3) . .
C19 C18 C17 120.1(3) . .
C19 C18 H18 120 . .
C17 C18 H18 120 . .
C20 C19 C18 120.0(3) . .
C20 C19 H19 120 . .
C18 C19 H19 120 . .
C19 C20 C21 119.8(3) . .
C19 C20 C23 122.1(3) . .
C21 C20 C23 118.2(3) . .
C22 C21 C20 120.1(3) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 C22 C17 120.1(3) . .
C21 C22 H22 119.9 . .
C17 C22 H22 119.9 . .
C24 C23 C20 176.5(5) . .
C23 C24 C25 179.0(5) . .
C26 C25 C30 116.4(3) . .
C26 C25 C24 121.9(4) . .
C30 C25 C24 121.7(4) . .
F6 C26 C25 118.6(3) . .
F6 C26 C27 118.7(4) . .
C25 C26 C27 122.8(4) . .
F7 C27 C28 119.6(3) . .
F7 C27 C26 120.6(4) . .
C28 C27 C26 119.8(4) . .
F8 C28 C27 120.2(3) . .
F8 C28 C29 120.4(4) . .
C27 C28 C29 119.3(3) . .
F9 C29 C28 119.2(4) . .
F9 C29 C30 120.8(4) . .
C28 C29 C30 119.9(4) . .
F10 C30 C25 120.2(4) . .
F10 C30 C29 117.9(4) . .
C25 C30 C29 121.8(4) . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C31 C32 C33 116.0(4) . .
C31 C32 H32A 108.3 . .
C33 C32 H32A 108.3 . .
C31 C32 H32B 108.3 . .
C33 C32 H32B 108.3 . .
H32A C32 H32B 107.4 . .
O5 C33 C34 122.9(3) . .
O5 C33 C32 119.9(3) . .
C34 C33 C32 117.1(3) . .
C35 C34 C33 112.5(3) . .
C35 C34 H34A 109.1 . .
C33 C34 H34A 109.1 . .
C35 C34 H34B 109.1 . .
C33 C34 H34B 109.1 . .
H34A C34 H34B 107.8 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O8 C36 O6 126.9(3) 2_676 .
O8 C36 C37 117.3(2) 2_676 .
O6 C36 C37 115.7(2) . .
C38 C37 C42 120.5(3) . .
C38 C37 C36 120.3(3) . .
C42 C37 C36 119.1(3) . .
C37 C38 C39 120.1(3) . .
C37 C38 H38 120 . .
C39 C38 H38 120 . .
C40 C39 C38 119.7(3) . .
C40 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
C39 C40 C41 119.7(3) . .
C39 C40 C43 123.1(3) . .
C41 C40 C43 117.2(3) . .
C42 C41 C40 120.7(3) . .
C42 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C41 C42 C37 119.2(3) . .
C41 C42 H42 120.4 . .
C37 C42 H42 120.4 . .
C44 C43 C40 174.3(4) . .
C43 C44 C45 175.4(4) . .
C46 C45 C50 116.9(3) . .
C46 C45 C44 122.4(3) . .
C50 C45 C44 120.7(3) . .
F11 C46 C45 119.3(3) . .
F11 C46 C47 118.8(3) . .
C45 C46 C47 121.9(4) . .
F12 C47 C48 120.1(3) . .
F12 C47 C46 120.0(4) . .
C48 C47 C46 119.9(3) . .
F13 C48 C49 120.8(3) . .
F13 C48 C47 119.8(3) . .
C49 C48 C47 119.4(3) . .
F14 C49 C48 119.6(3) . .
F14 C49 C50 120.4(4) . .
C48 C49 C50 119.9(3) . .
F15 C50 C45 119.2(3) . .
F15 C50 C49 118.8(3) . .
C45 C50 C49 121.9(3) . .
O7 C51 O9 127.0(3) . 2_676
O7 C51 C52 116.1(2) . .
O9 C51 C52 116.8(3) 2_676 .
C53 C52 C57 119.6(3) . .
C53 C52 C51 119.2(3) . .
C57 C52 C51 121.1(3) . .
C54 C53 C52 120.0(3) . .
C54 C53 H53 120 . .
C52 C53 H53 120 . .
C53 C54 C55 120.3(3) . .
C53 C54 H54 119.8 . .
C55 C54 H54 119.8 . .
C56 C55 C54 119.7(3) . .
C56 C55 C58 121.9(3) . .
C54 C55 C58 118.4(3) . .
C57 C56 C55 119.7(3) . .
C57 C56 H56 120.1 . .
C55 C56 H56 120.1 . .
C56 C57 C52 120.6(3) . .
C56 C57 H57 119.7 . .
C52 C57 H57 119.7 . .
C59 C58 C55 176.0(4) . .
C58 C59 C60 175.3(4) . .
C65 C60 C61 116.0(3) . .
C65 C60 C59 123.9(3) . .
C61 C60 C59 120.1(3) . .
F16 C61 C62 118.8(4) . .
F16 C61 C60 118.6(3) . .
C62 C61 C60 122.6(3) . .
F17 C62 C63 120.6(3) . .
F17 C62 C61 119.8(4) . .
C63 C62 C61 119.6(4) . .
F18 C63 C62 120.8(4) . .
F18 C63 C64 119.5(3) . .
C62 C63 C64 119.6(3) . .
F19 C64 C63 118.7(3) . .
F19 C64 C65 121.4(4) . .
C63 C64 C65 119.8(3) . .
F20 C65 C60 119.7(3) . .
F20 C65 C64 117.7(3) . .
C60 C65 C64 122.5(4) . .
C67 C66 H66A 109.5 . .
C67 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C67 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C68 C67 C66 112.5(3) . .
C68 C67 H67A 109.1 . .
C66 C67 H67A 109.1 . .
C68 C67 H67B 109.1 . .
C66 C67 H67B 109.1 . .
H67A C67 H67B 107.8 . .
O10 C68 C67 123.2(3) . .
O10 C68 C69 119.7(3) . .
C67 C68 C69 117.1(3) . .
C70 C69 C68 116.6(4) . .
C70 C69 H69A 108.1 . .
C68 C69 H69A 108.1 . .
C70 C69 H69B 108.1 . .
C68 C69 H69B 108.1 . .
H69A C69 H69B 107.3 . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C72 C71 H71A 109.5 . .
C72 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C72 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C73 C72 C71 107.4(6) . .
C73 C72 H72A 110.2 . .
C71 C72 H72A 110.2 . .
C73 C72 H72B 110.2 . .
C71 C72 H72B 110.2 . .
H72A C72 H72B 108.5 . .
O11 C73 C74 123.2(9) . .
O11 C73 C72 124.1(8) . .
C74 C73 C72 112.4(7) . .
C73 C74 C75 111.1(7) . .
C73 C74 H74A 109.4 . .
C75 C74 H74A 109.4 . .
C73 C74 H74B 109.4 . .
C75 C74 H74B 109.4 . .
H74A C74 H74B 108 . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C77 C76 H76A 109.5 . .
C77 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C77 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C78 C77 C76 114.9(5) . .
C78 C77 H77A 108.5 . .
C76 C77 H77A 108.5 . .
C78 C77 H77B 108.5 . .
C76 C77 H77B 108.5 . .
H77A C77 H77B 107.5 . .
O12 C78 C77 123.3(5) . .
O12 C78 C79 121.1(5) . .
C77 C78 C79 115.6(5) . .
C80 C79 C78 114.3(6) . .
C80 C79 H79A 108.7 . .
C78 C79 H79A 108.7 . .
C80 C79 H79B 108.7 . .
C78 C79 H79B 108.7 . .
H79A C79 H79B 107.6 . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C82 C81 H81A 109.5 . .
C82 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C82 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C83 C82 C81 115.1(6) . .
C83 C82 H82A 108.5 . .
C81 C82 H82A 108.5 . .
C83 C82 H82B 108.5 . .
C81 C82 H82B 108.5 . .
H82A C82 H82B 107.5 . .
O13 C83 C82 118.9(7) . .
O13 C83 C84 121.6(7) . .
C82 C83 C84 119.4(5) . .
C85 C84 C83 113.8(5) . .
C85 C84 H84A 108.8 . .
C83 C84 H84A 108.8 . .
C85 C84 H84B 108.8 . .
C83 C84 H84B 108.8 . .
H84A C84 H84B 107.7 . .
C84 C85 H85A 109.5 . .
C84 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C84 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C1 O1 Rh01 119.15(18) . .
C16 O2 Rh01 116.74(18) . .
C1 O3 Rh01 117.90(17) 2_675 .
C16 O4 Rh01 119.73(18) 2_675 .
C33 O5 Rh01 132.0(2) . .
C36 O6 Rh02 117.48(18) . .
C51 O7 Rh02 119.78(18) . .
C36 O8 Rh02 119.20(18) 2_676 .
C51 O9 Rh02 116.69(18) 2_676 .
C68 O10 Rh02 132.2(2) . .
O3 Rh01 O2 88.20(9) . .
O3 Rh01 O4 91.10(9) . .
O2 Rh01 O4 176.14(7) . .
O3 Rh01 O1 176.24(7) . .
O2 Rh01 O1 91.30(9) . .
O4 Rh01 O1 89.15(9) . .
O3 Rh01 O5 86.21(8) . .
O2 Rh01 O5 87.58(8) . .
O4 Rh01 O5 96.16(8) . .
O1 Rh01 O5 97.49(8) . .
O3 Rh01 Rh01 88.97(6) . 2_675
O2 Rh01 Rh01 89.58(6) . 2_675
O4 Rh01 Rh01 86.62(6) . 2_675
O1 Rh01 Rh01 87.30(6) . 2_675
O5 Rh01 Rh01 174.48(5) . 2_675
O6 Rh02 O9 87.98(9) . .
O6 Rh02 O7 91.17(9) . .
O9 Rh02 O7 176.14(8) . .
O6 Rh02 O8 176.26(8) . .
O9 Rh02 O8 91.92(9) . .
O7 Rh02 O8 88.67(9) . .
O6 Rh02 O10 87.07(8) . .
O9 Rh02 O10 86.11(8) . .
O7 Rh02 O10 97.61(8) . .
O8 Rh02 O10 96.65(8) . .
O6 Rh02 Rh02 89.12(7) . 2_676
O9 Rh02 Rh02 89.74(7) . 2_676
O7 Rh02 Rh02 86.48(6) . 2_676
O8 Rh02 Rh02 87.15(6) . 2_676
O10 Rh02 Rh02 174.45(5) . 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.260(3) .
C1 O3 1.273(3) 2_675
C1 C2 1.499(4) .
C2 C7 1.391(4) .
C2 C3 1.393(4) .
C3 C4 1.386(4) .
C3 H3 0.93 .
C4 C5 1.404(4) .
C4 H4 0.93 .
C5 C6 1.395(4) .
C5 C8 1.433(4) .
C6 C7 1.399(4) .
C6 H6 0.93 .
C7 H7 0.93 .
C8 C9 1.199(4) .
C9 C10 1.433(4) .
C10 C15 1.385(5) .
C10 C11 1.385(5) .
C11 F1 1.344(4) .
C11 C12 1.382(5) .
C12 F2 1.333(4) .
C12 C13 1.366(5) .
C13 F3 1.329(4) .
C13 C14 1.372(6) .
C14 F4 1.333(4) .
C14 C15 1.387(5) .
C15 F5 1.335(4) .
C16 O4 1.260(3) 2_675
C16 O2 1.264(4) .
C16 C17 1.499(4) .
C17 C22 1.386(4) .
C17 C18 1.391(4) .
C18 C19 1.388(5) .
C18 H18 0.93 .
C19 C20 1.383(5) .
C19 H19 0.93 .
C20 C21 1.397(5) .
C20 C23 1.443(5) .
C21 C22 1.379(4) .
C21 H21 0.93 .
C22 H22 0.93 .
C23 C24 1.186(5) .
C24 C25 1.431(5) .
C25 C26 1.366(5) .
C25 C30 1.378(6) .
C26 F6 1.323(5) .
C26 C27 1.378(5) .
C27 F7 1.332(5) .
C27 C28 1.362(6) .
C28 F8 1.326(4) .
C28 C29 1.367(6) .
C29 F9 1.335(5) .
C29 C30 1.387(6) .
C30 F10 1.338(5) .
C31 C32 1.491(6) .
C31 H31A 0.96 .
C31 H31B 0.96 .
C31 H31C 0.96 .
C32 C33 1.510(5) .
C32 H32A 0.97 .
C32 H32B 0.97 .
C33 O5 1.207(4) .
C33 C34 1.499(5) .
C34 C35 1.497(5) .
C34 H34A 0.97 .
C34 H34B 0.97 .
C35 H35A 0.96 .
C35 H35B 0.96 .
C35 H35C 0.96 .
C36 O8 1.258(4) 2_676
C36 O6 1.271(4) .
C36 C37 1.495(4) .
C37 C38 1.387(4) .
C37 C42 1.394(4) .
C38 C39 1.404(4) .
C38 H38 0.93 .
C39 C40 1.385(5) .
C39 H39 0.93 .
C40 C41 1.404(4) .
C40 C43 1.425(4) .
C41 C42 1.388(4) .
C41 H41 0.93 .
C42 H42 0.93 .
C43 C44 1.204(5) .
C44 C45 1.423(4) .
C45 C46 1.372(5) .
C45 C50 1.381(5) .
C46 F11 1.335(4) .
C46 C47 1.384(5) .
C47 F12 1.332(4) .
C47 C48 1.371(6) .
C48 F13 1.333(4) .
C48 C49 1.368(5) .
C49 F14 1.335(4) .
C49 C50 1.381(5) .
C50 F15 1.351(4) .
C51 O7 1.260(4) .
C51 O9 1.267(4) 2_676
C51 C52 1.501(4) .
C52 C53 1.393(4) .
C52 C57 1.397(4) .
C53 C54 1.382(4) .
C53 H53 0.93 .
C54 C55 1.400(4) .
C54 H54 0.93 .
C55 C56 1.395(5) .
C55 C58 1.440(4) .
C56 C57 1.382(4) .
C56 H56 0.93 .
C57 H57 0.93 .
C58 C59 1.192(5) .
C59 C60 1.427(4) .
C60 C65 1.378(5) .
C60 C61 1.387(5) .
C61 F16 1.340(4) .
C61 C62 1.382(5) .
C62 F17 1.327(5) .
C62 C63 1.368(6) .
C63 F18 1.328(4) .
C63 C64 1.373(6) .
C64 F19 1.333(4) .
C64 C65 1.381(5) .
C65 F20 1.339(4) .
C66 C67 1.499(5) .
C66 H66A 0.96 .
C66 H66B 0.96 .
C66 H66C 0.96 .
C67 C68 1.497(5) .
C67 H67A 0.97 .
C67 H67B 0.97 .
C68 O10 1.203(4) .
C68 C69 1.503(6) .
C69 C70 1.480(7) .
C69 H69A 0.97 .
C69 H69B 0.97 .
C70 H70A 0.96 .
C70 H70B 0.96 .
C70 H70C 0.96 .
C71 C72 1.611(10) .
C71 H71A 0.96 .
C71 H71B 0.96 .
C71 H71C 0.96 .
C72 C73 1.549(11) .
C72 H72A 0.97 .
C72 H72B 0.97 .
C73 O11 1.214(7) .
C73 C74 1.420(10) .
C74 C75 1.627(12) .
C74 H74A 0.97 .
C74 H74B 0.97 .
C75 H75A 0.96 .
C75 H75B 0.96 .
C75 H75C 0.96 .
C76 C77 1.525(9) .
C76 H76A 0.96 .
C76 H76B 0.96 .
C76 H76C 0.96 .
C77 C78 1.487(7) .
C77 H77A 0.97 .
C77 H77B 0.97 .
C78 O12 1.213(6) .
C78 C79 1.519(8) .
C79 C80 1.481(9) .
C79 H79A 0.97 .
C79 H79B 0.97 .
C80 H80A 0.96 .
C80 H80B 0.96 .
C80 H80C 0.96 .
C81 C82 1.520(10) .
C81 H81A 0.96 .
C81 H81B 0.96 .
C81 H81C 0.96 .
C82 C83 1.516(10) .
C82 H82A 0.97 .
C82 H82B 0.97 .
C83 O13 1.187(7) .
C83 C84 1.543(9) .
C84 C85 1.531(10) .
C84 H84A 0.97 .
C84 H84B 0.97 .
C85 H85A 0.96 .
C85 H85B 0.96 .
C85 H85C 0.96 .
O1 Rh01 2.048(2) .
O2 Rh01 2.034(2) .
O3 C1 1.273(4) 2_675
O3 Rh01 2.033(2) .
O4 C16 1.260(3) 2_675
O4 Rh01 2.038(2) .
O5 Rh01 2.292(2) .
O6 Rh02 2.029(2) .
O7 Rh02 2.042(2) .
O8 C36 1.258(4) 2_676
O8 Rh02 2.042(2) .
O9 C51 1.267(4) 2_676
O9 Rh02 2.033(2) .
O10 Rh02 2.295(2) .
Rh01 Rh01 2.3952(6) 2_675
Rh02 Rh02 2.3955(6) 2_676
