#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/06/7020635.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_7020635
loop_
_publ_author_name
'Wu, Tong'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Stepwise formation of organometallic macrocycles and triangular prisms
 containing 2,2'-bisbenzimidazole ligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              82
_journal_page_last               88
_journal_paper_doi               10.1039/c2dt31387a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C95.6 H128.4 F12 N12 O18.6 Rh4 S4'
_chemical_formula_weight         2511.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 116.6330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3751(8)
_cell_length_b                   32.7892(18)
_cell_length_c                   14.0292(8)
_cell_measurement_reflns_used    9221
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.48
_cell_volume                     5499.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42053
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        4.47
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.9217
_exptl_absorpt_correction_T_min  0.7945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombid
_exptl_crystal_F_000             2571
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.954
_refine_diff_density_min         -2.030
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.00024(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         13354
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+5.5807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                9161
_reflns_number_total             13354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31387a.txt
_cod_data_source_block           mo_2b
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_original_formula_sum        'C95.60 H128.40 F12 N12 O18.60 Rh4 S4'
_cod_database_code               7020635
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Rh1 Rh 0.32249(2) 0.642583(9) 0.51110(2) 0.01859(9) Uani 1 1 d .
Rh2 Rh 0.07449(2) 0.642656(9) 0.06728(2) 0.01751(9) Uani 1 1 d .
S1 S 0.10379(15) 0.46836(5) 0.27509(12) 0.0569(4) Uani 1 1 d .
S2 S 0.25356(13) 0.2500 0.30798(14) 0.0341(4) Uani 1 2 d S
S3 S 0.70985(14) 0.2500 0.16716(13) 0.0334(4) Uani 1 2 d S
N1 N 0.3457(3) 0.65532(11) 0.3696(3) 0.0214(7) Uani 1 1 d .
N2 N 0.1504(3) 0.64390(10) 0.3903(3) 0.0210(7) Uani 1 1 d .
N3 N 0.0488(3) 0.64377(10) 0.2090(2) 0.0188(6) Uani 1 1 d .
N4 N 0.2447(3) 0.65444(10) 0.1880(3) 0.0212(7) Uani 1 1 d .
N5 N 0.3166(3) 0.70746(10) 0.5232(3) 0.0226(7) Uani 1 1 d .
N6 N 0.0590(3) 0.70745(10) 0.0564(2) 0.0189(7) Uani 1 1 d .
O1 O 0.1163(4) 0.51082(13) 0.3006(3) 0.0732(14) Uani 1 1 d .
O2 O 0.1768(5) 0.45135(17) 0.2385(4) 0.0939(17) Uani 1 1 d .
O3 O -0.0113(5) 0.4563(2) 0.2128(5) 0.120(2) Uani 1 1 d .
O4 O 0.1555(4) 0.2500 0.2081(4) 0.0413(12) Uani 1 2 d S
O5 O 0.3197(3) 0.28683(12) 0.3330(3) 0.0550(10) Uani 1 1 d .
O6 O 0.6472(4) 0.2500 0.2291(4) 0.0467(13) Uani 1 2 d S
O7 O 0.7047(3) 0.28712(11) 0.1098(3) 0.0513(10) Uani 1 1 d .
F1 F 0.0776(7) 0.4551(2) 0.4453(5) 0.147(3) Uani 1 1 d .
F2 F 0.1486(7) 0.40399(16) 0.3924(5) 0.157(3) Uani 1 1 d .
F3 F 0.2473(6) 0.45564(19) 0.4695(4) 0.142(3) Uani 1 1 d .
F4 F 0.2831(4) 0.2500 0.5042(3) 0.0608(13) Uani 1 2 d S
F5 F 0.1376(3) 0.28257(11) 0.3975(3) 0.0580(9) Uani 1 1 d .
F6 F 0.9257(3) 0.2500 0.2275(3) 0.0433(10) Uani 1 2 d S
F7 F 0.8780(2) 0.28296(9) 0.3325(2) 0.0478(7) Uani 1 1 d .
C1 C 0.4171(3) 0.66619(12) 0.3256(3) 0.0207(8) Uani 1 1 d .
C2 C 0.5294(4) 0.67882(14) 0.3749(4) 0.0322(10) Uani 1 1 d .
H2 H 0.5716 0.6796 0.4503 0.039 Uiso 1 1 calc R
C3 C 0.5754(4) 0.69017(15) 0.3073(4) 0.0352(11) Uani 1 1 d .
H3 H 0.6515 0.6985 0.3377 0.042 Uiso 1 1 calc R
C4 C 0.5136(4) 0.68967(16) 0.1960(4) 0.0372(11) Uani 1 1 d .
H4 H 0.5485 0.6976 0.1530 0.045 Uiso 1 1 calc R
C5 C 0.4022(4) 0.67776(14) 0.1476(3) 0.0290(9) Uani 1 1 d .
H5 H 0.3602 0.6777 0.0722 0.035 Uiso 1 1 calc R
C6 C 0.3541(3) 0.66602(13) 0.2126(3) 0.0248(9) Uani 1 1 d .
C7 C 0.2495(3) 0.64991(12) 0.2844(3) 0.0188(8) Uani 1 1 d .
C8 C 0.1486(3) 0.64454(12) 0.2953(3) 0.0186(7) Uani 1 1 d .
C9 C 0.0380(3) 0.64219(13) 0.3672(3) 0.0234(8) Uani 1 1 d .
C10 C -0.0153(4) 0.64191(14) 0.4334(4) 0.0302(9) Uani 1 1 d .
H10 H 0.0263 0.6424 0.5088 0.036 Uiso 1 1 calc R
C11 C -0.1308(4) 0.64088(15) 0.3845(4) 0.0338(10) Uani 1 1 d .
H11 H -0.1693 0.6402 0.4272 0.041 Uiso 1 1 calc R
C12 C -0.1921(4) 0.64077(15) 0.2737(4) 0.0348(10) Uani 1 1 d .
H12 H -0.2715 0.6403 0.2427 0.042 Uiso 1 1 calc R
C13 C -0.1409(3) 0.64130(12) 0.2091(3) 0.0215(8) Uani 1 1 d .
H13 H -0.1842 0.6412 0.1338 0.026 Uiso 1 1 calc R
C14 C -0.0252(3) 0.64204(12) 0.2535(3) 0.0203(8) Uani 1 1 d .
C15 C 0.2240(3) 0.72927(12) 0.5020(3) 0.0223(8) Uani 1 1 d .
H15 H 0.1562 0.7153 0.4865 0.027 Uiso 1 1 calc R
C16 C 0.4097(3) 0.72901(13) 0.5466(3) 0.0252(9) Uani 1 1 d .
H16 H 0.4777 0.7149 0.5637 0.030 Uiso 1 1 calc R
C17 C -0.0111(3) 0.72908(12) 0.0815(3) 0.0230(8) Uani 1 1 d .
H17 H -0.0622 0.7150 0.0998 0.028 Uiso 1 1 calc R
C18 C 0.1256(3) 0.72902(12) 0.0259(3) 0.0242(8) Uani 1 1 d .
H18 H 0.1738 0.7149 0.0039 0.029 Uiso 1 1 calc R
C19 C 0.3037(4) 0.58519(13) 0.5775(3) 0.0273(9) Uani 1 1 d .
C20 C 0.3878(4) 0.58185(13) 0.5419(3) 0.0274(9) Uani 1 1 d .
C21 C 0.4761(3) 0.61008(13) 0.6042(3) 0.0267(9) Uani 1 1 d .
C22 C 0.4441(4) 0.63167(13) 0.6744(3) 0.0276(9) Uani 1 1 d .
C23 C 0.3359(4) 0.61714(13) 0.6571(3) 0.0267(9) Uani 1 1 d .
C24 C 0.1992(4) 0.56011(14) 0.5397(4) 0.0398(11) Uani 1 1 d .
H24A H 0.1731 0.5532 0.4643 0.060 Uiso 1 1 calc R
H24B H 0.1412 0.5757 0.5482 0.060 Uiso 1 1 calc R
H24C H 0.2150 0.5350 0.5818 0.060 Uiso 1 1 calc R
C25 C 0.3876(5) 0.55234(16) 0.4605(4) 0.0445(13) Uani 1 1 d .
H25A H 0.4307 0.5280 0.4965 0.067 Uiso 1 1 calc R
H25B H 0.4215 0.5652 0.4189 0.067 Uiso 1 1 calc R
H25C H 0.3105 0.5445 0.4128 0.067 Uiso 1 1 calc R
C26 C 0.5842(4) 0.61422(16) 0.5976(4) 0.0358(11) Uani 1 1 d .
H26A H 0.6113 0.6423 0.6144 0.054 Uiso 1 1 calc R
H26B H 0.5725 0.6074 0.5253 0.054 Uiso 1 1 calc R
H26C H 0.6397 0.5956 0.6487 0.054 Uiso 1 1 calc R
C27 C 0.5115(4) 0.66297(15) 0.7553(3) 0.0334(10) Uani 1 1 d .
H27A H 0.5467 0.6504 0.8261 0.050 Uiso 1 1 calc R
H27B H 0.4625 0.6852 0.7550 0.050 Uiso 1 1 calc R
H27C H 0.5695 0.6738 0.7376 0.050 Uiso 1 1 calc R
C28 C 0.2762(4) 0.62846(16) 0.7206(4) 0.0375(11) Uani 1 1 d .
H28A H 0.3003 0.6105 0.7828 0.056 Uiso 1 1 calc R
H28B H 0.1954 0.6255 0.6765 0.056 Uiso 1 1 calc R
H28C H 0.2935 0.6568 0.7444 0.056 Uiso 1 1 calc R
C29 C 0.0903(4) 0.58108(12) 0.0272(3) 0.0262(9) Uani 1 1 d .
C30 C -0.0231(3) 0.58759(13) 0.0065(3) 0.0255(9) Uani 1 1 d .
C31 C -0.0675(4) 0.62035(13) -0.0696(3) 0.0322(10) Uani 1 1 d .
C32 C 0.0174(4) 0.63142(14) -0.1010(3) 0.0326(10) Uani 1 1 d .
C33 C 0.1140(4) 0.60811(13) -0.0414(3) 0.0295(10) Uani 1 1 d .
C34 C 0.1696(4) 0.54966(15) 0.0995(4) 0.0444(13) Uani 1 1 d .
H34A H 0.1537 0.5450 0.1604 0.067 Uiso 1 1 calc R
H34B H 0.2466 0.5594 0.1253 0.067 Uiso 1 1 calc R
H34C H 0.1602 0.5241 0.0602 0.067 Uiso 1 1 calc R
C35 C -0.0838(4) 0.56420(15) 0.0561(4) 0.0413(12) Uani 1 1 d .
H35A H -0.1160 0.5394 0.0146 0.062 Uiso 1 1 calc R
H35B H -0.1438 0.5811 0.0569 0.062 Uiso 1 1 calc R
H35C H -0.0314 0.5567 0.1293 0.062 Uiso 1 1 calc R
C36 C -0.1830(4) 0.63638(18) -0.1166(4) 0.0508(15) Uani 1 1 d .
H36A H -0.1833 0.6647 -0.1387 0.076 Uiso 1 1 calc R
H36B H -0.2117 0.6351 -0.0635 0.076 Uiso 1 1 calc R
H36C H -0.2306 0.6199 -0.1788 0.076 Uiso 1 1 calc R
C37 C 0.0040(6) 0.66208(17) -0.1852(4) 0.0520(15) Uani 1 1 d .
H37A H 0.0778 0.6701 -0.1773 0.078 Uiso 1 1 calc R
H37B H -0.0352 0.6861 -0.1774 0.078 Uiso 1 1 calc R
H37C H -0.0395 0.6500 -0.2558 0.078 Uiso 1 1 calc R
C38 C 0.2213(5) 0.60805(17) -0.0516(5) 0.0494(14) Uani 1 1 d .
H38A H 0.2158 0.5882 -0.1060 0.074 Uiso 1 1 calc R
H38B H 0.2835 0.6006 0.0170 0.074 Uiso 1 1 calc R
H38C H 0.2344 0.6353 -0.0724 0.074 Uiso 1 1 calc R
C39 C 0.1410(11) 0.4449(2) 0.3993(8) 0.105(3) Uani 1 1 d .
C40 C 0.1985(6) 0.2500 0.4062(5) 0.0375(16) Uani 1 2 d S
C41 C 0.8543(6) 0.2500 0.2689(5) 0.0324(14) Uani 1 2 d S
C42 C 0.3239(7) 0.2500 1.0632(7) 0.066(3) Uani 1 2 d S
H42A H 0.3995 0.2500 1.1196 0.099 Uiso 1 2 d SR
H42B H 0.2860 0.2739 1.0713 0.099 Uiso 0.50 1 d PR
C43 C 0.3242(7) 0.2500 0.9582(7) 0.061(2) Uani 1 2 d S
H43A H 0.3644 0.2744 0.9521 0.073 Uiso 0.50 1 calc PR
H43B H 0.3644 0.2256 0.9521 0.073 Uiso 0.50 1 calc PR
C44 C 0.2105(6) 0.2500 0.7724(6) 0.0431(17) Uani 1 2 d S
H44A H 0.2494 0.2256 0.7642 0.052 Uiso 0.50 1 calc PR
H44B H 0.2494 0.2744 0.7642 0.052 Uiso 0.50 1 calc PR
C45 C 0.0923(6) 0.2500 0.6887(6) 0.0445(18) Uani 1 2 d S
H45A H 0.0906 0.2500 0.6181 0.067 Uiso 1 2 calc SR
H45B H 0.0543 0.2744 0.6964 0.067 Uiso 0.50 1 calc PR
H45C H 0.0543 0.2256 0.6964 0.067 Uiso 0.50 1 calc PR
O8 O 0.2146(4) 0.2500 0.8749(4) 0.0355(11) Uani 1 2 d S
C46 C 0.4669(8) 0.3854(4) -0.0099(8) 0.129(4) Uani 1 1 d D
H46A H 0.5021 0.4089 -0.0262 0.194 Uiso 1 1 calc R
H46B H 0.4339 0.3675 -0.0724 0.194 Uiso 1 1 calc R
H46C H 0.5234 0.3703 0.0505 0.194 Uiso 1 1 calc R
O9 O 0.3827(7) 0.3991(3) 0.0163(8) 0.150(3) Uani 1 1 d D
H9' H 0.419(6) 0.418(4) 0.072(9) 0.226 Uiso 1 1 d D
C47 C 0.8537(16) 0.5293(5) 0.2928(16) 0.171(7) Uani 0.80 1 d PDU
H47A H 0.8858 0.5209 0.3677 0.256 Uiso 0.80 1 calc PR
H47B H 0.7906 0.5477 0.2771 0.256 Uiso 0.80 1 calc PR
H47C H 0.9108 0.5433 0.2794 0.256 Uiso 0.80 1 calc PR
O10 O 0.8176(13) 0.4960(4) 0.2296(13) 0.194(6) Uani 0.80 1 d PD
H10' H 0.751(10) 0.499(3) 0.174(11) 0.233 Uiso 0.80 1 d PD
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'
S S 0.1246 0.1234 '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
N5 Rh1 C20 159.41(15) . .
N5 Rh1 C23 107.55(14) . .
C20 Rh1 C23 65.98(16) . .
N5 Rh1 C21 120.14(15) . .
C20 Rh1 C21 39.30(16) . .
C23 Rh1 C21 65.19(17) . .
N5 Rh1 N2 88.75(12) . .
C20 Rh1 N2 111.84(15) . .
C23 Rh1 N2 111.11(15) . .
C21 Rh1 N2 150.98(15) . .
N5 Rh1 C22 96.73(14) . .
C20 Rh1 C22 65.61(16) . .
C23 Rh1 C22 38.97(17) . .
C21 Rh1 C22 38.54(16) . .
N2 Rh1 C22 149.75(15) . .
N5 Rh1 C19 144.63(14) . .
C20 Rh1 C19 38.68(16) . .
C23 Rh1 C19 39.31(16) . .
C21 Rh1 C19 64.72(17) . .
N2 Rh1 C19 93.80(15) . .
C22 Rh1 C19 65.01(16) . .
N5 Rh1 N1 84.68(13) . .
C20 Rh1 N1 98.63(15) . .
C23 Rh1 N1 163.43(15) . .
C21 Rh1 N1 99.19(14) . .
N2 Rh1 N1 79.59(12) . .
C22 Rh1 N1 130.45(15) . .
C19 Rh1 N1 130.49(15) . .
C29 Rh2 N6 160.41(15) . .
C29 Rh2 C31 65.91(17) . .
N6 Rh2 C31 104.95(15) . .
C29 Rh2 C33 39.45(16) . .
N6 Rh2 C33 121.41(15) . .
C31 Rh2 C33 65.40(18) . .
C29 Rh2 C32 65.09(17) . .
N6 Rh2 C32 96.65(15) . .
C31 Rh2 C32 39.06(19) . .
C33 Rh2 C32 38.15(18) . .
C29 Rh2 N3 109.50(14) . .
N6 Rh2 N3 89.94(12) . .
C31 Rh2 N3 112.85(16) . .
C33 Rh2 N3 148.46(15) . .
C32 Rh2 N3 151.89(16) . .
C29 Rh2 C30 38.77(16) . .
N6 Rh2 C30 141.24(14) . .
C31 Rh2 C30 39.14(16) . .
C33 Rh2 C30 64.99(16) . .
C32 Rh2 C30 64.69(17) . .
N3 Rh2 C30 93.45(14) . .
C29 Rh2 N4 100.39(15) . .
N6 Rh2 N4 85.02(12) . .
C31 Rh2 N4 163.42(16) . .
C33 Rh2 N4 98.15(15) . .
C32 Rh2 N4 127.86(16) . .
N3 Rh2 N4 79.83(12) . .
C30 Rh2 N4 133.57(15) . .
O2 S1 O1 117.1(4) . .
O2 S1 O3 113.4(4) . .
O1 S1 O3 113.1(3) . .
O2 S1 C39 104.7(5) . .
O1 S1 C39 103.2(3) . .
O3 S1 C39 103.3(5) . .
O4 S2 O5 115.56(19) . 4_565
O4 S2 O5 115.56(19) . .
O5 S2 O5 113.5(3) 4_565 .
O4 S2 C40 103.7(3) . .
O5 S2 C40 103.1(2) 4_565 .
O5 S2 C40 103.1(2) . .
O7 S3 O7 115.0(3) 4_565 .
O7 S3 O6 115.91(19) 4_565 .
O7 S3 O6 115.92(19) . .
O7 S3 C41 101.9(2) 4_565 .
O7 S3 C41 101.9(2) . .
O6 S3 C41 103.1(3) . .
C7 N1 C1 102.5(3) . .
C7 N1 Rh1 108.7(2) . .
C1 N1 Rh1 148.9(3) . .
C8 N2 C9 103.7(3) . .
C8 N2 Rh1 108.7(2) . .
C9 N2 Rh1 147.4(3) . .
C8 N3 C14 102.6(3) . .
C8 N3 Rh2 109.0(2) . .
C14 N3 Rh2 148.3(3) . .
C7 N4 C6 102.2(3) . .
C7 N4 Rh2 109.1(2) . .
C6 N4 Rh2 148.7(3) . .
C16 N5 C15 115.9(4) . .
C16 N5 Rh1 118.8(3) . .
C15 N5 Rh1 125.1(3) . .
C17 N6 C18 116.4(3) . .
C17 N6 Rh2 124.3(3) . .
C18 N6 Rh2 119.2(3) . .
N1 C1 C2 130.5(4) . .
N1 C1 C6 108.2(3) . .
C2 C1 C6 121.2(4) . .
C3 C2 C1 116.4(4) . .
C2 C3 C4 122.3(4) . .
C5 C4 C3 121.1(4) . .
C6 C5 C4 118.0(4) . .
C5 C6 N4 131.1(4) . .
C5 C6 C1 121.0(4) . .
N4 C6 C1 107.9(3) . .
N1 C7 N4 119.2(3) . .
N1 C7 C8 120.1(3) . .
N4 C7 C8 120.1(3) . .
N2 C8 N3 118.0(3) . .
N2 C8 C7 121.1(3) . .
N3 C8 C7 120.6(3) . .
N2 C9 C10 131.6(4) . .
N2 C9 C14 107.3(3) . .
C10 C9 C14 121.1(4) . .
C11 C10 C9 117.3(4) . .
C10 C11 C12 121.4(4) . .
C13 C12 C11 121.5(4) . .
C12 C13 C14 119.7(4) . .
C13 C14 N3 132.6(4) . .
C13 C14 C9 119.0(4) . .
N3 C14 C9 108.4(3) . .
N5 C15 C15 122.2(2) . 4_575
N5 C16 C16 121.9(2) . 4_575
N6 C17 C17 121.9(2) . 4_575
N6 C18 C18 121.6(2) . 4_575
C20 C19 C23 108.5(4) . .
C20 C19 C24 126.2(4) . .
C23 C19 C24 125.3(4) . .
C20 C19 Rh1 69.7(2) . .
C23 C19 Rh1 69.6(2) . .
C24 C19 Rh1 126.5(3) . .
C19 C20 C21 107.4(4) . .
C19 C20 C25 125.8(4) . .
C21 C20 C25 126.7(4) . .
C19 C20 Rh1 71.6(2) . .
C21 C20 Rh1 71.0(2) . .
C25 C20 Rh1 125.9(3) . .
C22 C21 C20 108.6(4) . .
C22 C21 C26 126.6(4) . .
C20 C21 C26 124.8(4) . .
C22 C21 Rh1 71.0(2) . .
C20 C21 Rh1 69.7(2) . .
C26 C21 Rh1 127.0(3) . .
C21 C22 C23 108.1(4) . .
C21 C22 C27 126.8(4) . .
C23 C22 C27 125.1(4) . .
C21 C22 Rh1 70.5(2) . .
C23 C22 Rh1 69.7(2) . .
C27 C22 Rh1 127.0(3) . .
C22 C23 C19 107.4(4) . .
C22 C23 C28 125.9(4) . .
C19 C23 C28 126.1(4) . .
C22 C23 Rh1 71.3(2) . .
C19 C23 Rh1 71.1(2) . .
C28 C23 Rh1 129.7(3) . .
C30 C29 C33 107.7(4) . .
C30 C29 C34 127.2(4) . .
C33 C29 C34 124.9(4) . .
C30 C29 Rh2 71.9(2) . .
C33 C29 Rh2 70.9(2) . .
C34 C29 Rh2 126.5(3) . .
C29 C30 C31 108.1(4) . .
C29 C30 C35 125.3(4) . .
C31 C30 C35 126.6(4) . .
C29 C30 Rh2 69.3(2) . .
C31 C30 Rh2 69.3(2) . .
C35 C30 Rh2 126.9(3) . .
C32 C31 C30 107.2(4) . .
C32 C31 C36 125.8(5) . .
C30 C31 C36 126.7(5) . .
C32 C31 Rh2 71.5(2) . .
C30 C31 Rh2 71.6(2) . .
C36 C31 Rh2 127.6(3) . .
C33 C32 C31 108.8(4) . .
C33 C32 C37 125.8(5) . .
C31 C32 C37 125.4(5) . .
C33 C32 Rh2 70.3(2) . .
C31 C32 Rh2 69.4(2) . .
C37 C32 Rh2 127.2(3) . .
C32 C33 C29 108.2(4) . .
C32 C33 C38 127.2(4) . .
C29 C33 C38 124.5(4) . .
C32 C33 Rh2 71.5(2) . .
C29 C33 Rh2 69.7(2) . .
C38 C33 Rh2 128.1(3) . .
F1 C39 F2 111.9(9) . .
F1 C39 F3 105.8(8) . .
F2 C39 F3 102.7(9) . .
F1 C39 S1 114.6(8) . .
F2 C39 S1 111.1(7) . .
F3 C39 S1 110.0(7) . .
F5 C40 F5 108.6(6) 4_565 .
F5 C40 F4 107.4(4) 4_565 .
F5 C40 F4 107.4(4) . .
F5 C40 S2 111.8(4) 4_565 .
F5 C40 S2 111.8(4) . .
F4 C40 S2 109.5(5) . .
F6 C41 F7 106.9(4) . .
F6 C41 F7 106.9(4) . 4_565
F7 C41 F7 106.8(5) . 4_565
F6 C41 S3 112.2(5) . .
F7 C41 S3 111.9(3) . .
F7 C41 S3 111.9(3) 4_565 .
O8 C43 C42 111.2(7) . .
O8 C44 C45 110.2(6) . .
C43 O8 C44 113.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 N5 2.138(3) .
Rh1 C20 2.140(4) .
Rh1 C23 2.144(4) .
Rh1 C21 2.158(4) .
Rh1 N2 2.162(3) .
Rh1 C22 2.164(4) .
Rh1 C19 2.164(4) .
Rh1 N1 2.182(3) .
Rh2 C29 2.132(4) .
Rh2 N6 2.133(3) .
Rh2 C31 2.136(4) .
Rh2 C33 2.147(4) .
Rh2 C32 2.163(4) .
Rh2 N3 2.165(3) .
Rh2 C30 2.166(4) .
Rh2 N4 2.178(3) .
S1 O2 1.406(5) .
S1 O1 1.429(4) .
S1 O3 1.444(6) .
S1 C39 1.761(10) .
S2 O4 1.427(5) .
S2 O5 1.444(4) 4_565
S2 O5 1.444(4) .
S2 C40 1.830(7) .
S3 O7 1.443(4) 4_565
S3 O7 1.444(4) .
S3 O6 1.452(5) .
S3 C41 1.816(7) .
N1 C7 1.319(5) .
N1 C1 1.396(5) .
N2 C8 1.323(5) .
N2 C9 1.389(5) .
N3 C8 1.341(5) .
N3 C14 1.387(5) .
N4 C7 1.333(5) .
N4 C6 1.397(5) .
N5 C16 1.338(5) .
N5 C15 1.343(5) .
N6 C17 1.343(5) .
N6 C18 1.348(5) .
F1 C39 1.318(12) .
F2 C39 1.352(9) .
F3 C39 1.364(12) .
F4 C40 1.333(8) .
F5 C40 1.315(5) .
F6 C41 1.322(7) .
F7 C41 1.346(5) .
C1 C2 1.405(6) .
C1 C6 1.422(6) .
C2 C3 1.394(6) .
C3 C4 1.400(7) .
C4 C5 1.388(6) .
C5 C6 1.385(6) .
C7 C8 1.435(5) .
C9 C10 1.403(6) .
C9 C14 1.432(6) .
C10 C11 1.381(6) .
C11 C12 1.394(7) .
C12 C13 1.360(6) .
C13 C14 1.385(5) .
C15 C15 1.359(8) 4_575
C16 C16 1.376(8) 4_575
C17 C17 1.372(8) 4_575
C18 C18 1.376(8) 4_575
C19 C20 1.425(6) .
C19 C23 1.449(6) .
C19 C24 1.498(6) .
C20 C21 1.445(6) .
C20 C25 1.496(6) .
C21 C22 1.426(6) .
C21 C26 1.496(6) .
C22 C23 1.437(6) .
C22 C27 1.495(6) .
C23 C28 1.486(6) .
C29 C30 1.427(6) .
C29 C33 1.444(6) .
C29 C34 1.500(6) .
C30 C31 1.441(6) .
C30 C35 1.497(6) .
C31 C32 1.437(7) .
C31 C36 1.478(7) .
C32 C33 1.409(7) .
C32 C37 1.499(7) .
C33 C38 1.504(7) .
C40 F5 1.315(5) 4_565
C41 F7 1.346(5) 4_565
C42 C43 1.475(12) .
C43 O8 1.407(9) .
C44 O8 1.414(8) .
C44 C45 1.487(10) .
C46 O9 1.407(11) .
C47 O10 1.35(2) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.260 0.750 0.283 25.2 -2.4
2 0.500 0.000 0.000 380.7 100.4
3 0.500 0.500 0.000 380.8 102.1
4 0.740 0.250 0.717 25.2 -2.2
