#------------------------------------------------------------------------------
#$Date: 2023-11-09 13:05:23 +0200 (Thu, 09 Nov 2023) $
#$Revision: 287491 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/76/8107641.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_8107641
loop_
_publ_author_name
'Mukiza, Janvier'
'Gerber, Thomas I. A.'
'Hosten, Eric C.'
'Betz, Richard'
_publ_section_title
;
 Crystal structure of bis(μ2-S-(Z)-3-(hydroxido(phenyl)methylene)-1,1-
 diphenyl thioureaa-\kO,S,S)hexacarbonyl dirhenium(I), C60H52N4O8Re2S2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              23
_journal_page_last               26
_journal_paper_doi               10.1515/ncrs-2014-0230
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C60 H52 N4 O8 Re2 S2'
_chemical_formula_weight         1393.60
_chemical_name_common
;
bis(u2-S-(Z)-3-(hydroxido(phenyl)methylene)-1,1-
diphenyl thioureaa-kO,S,S)hexacarbonyl dirhenium(I)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 118.864(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   24.2146(6)
_cell_length_b                   8.9277(2)
_cell_length_c                   31.2847(7)
_cell_volume                     5922.9(3)
_diffrn_ambient_temperature      200
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.209
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2744
_refine_ls_number_parameters     697
_refine_ls_number_reflns         12133
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_gt          0.0786
_cod_data_source_file            Z-2015-023.cif
_cod_data_source_block           1
_cod_original_cell_volume        5923.0(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107641
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re Uani 0.28473(1) 0.96622(1) 0.28215(1) 1.000 0.0252(1) . . . .
Re2 Re Uani 0.22080(1) 0.58267(1) 0.22527(1) 1.000 0.0258(1) . . . .
S1 S Uani 0.22447(1) 0.75192(1) 0.29169(1) 1.000 0.0254(1) . . . .
S2 S Uani 0.28036(1) 0.79785(1) 0.21552(1) 1.000 0.0251(1) . . . .
O1 O Uani 0.19712(1) 1.02387(3) 0.21971(1) 1.000 0.0286(1) . . . .
O2 O Uani 0.30905(1) 0.52577(3) 0.28719(1) 1.000 0.0285(1) . . . .
O3 O Uani 0.35036(1) 1.22036(4) 0.25779(1) 1.000 0.0460(1) . . . .
O4 O Uani 0.26774(2) 1.16688(4) 0.35445(1) 1.000 0.0605(1) . . . .
O5 O Uani 0.40973(1) 0.86674(4) 0.36873(1) 1.000 0.0502(1) . . . .
O6 O Uani 0.09598(1) 0.67989(4) 0.13835(1) 1.000 0.0503(1) . . . .
O7 O Uani 0.23682(2) 0.38295(5) 0.15259(1) 1.000 0.0638(1) . . . .
O8 O Uani 0.15462(1) 0.32857(4) 0.24859(1) 1.000 0.0508(1) . . . .
N11 N Uani 0.11927(1) 0.92814(4) 0.23537(1) 1.000 0.0287(1) . . . .
N12 N Uani 0.13299(1) 0.84462(4) 0.30869(1) 1.000 0.0278(1) . . . .
N21 N Uani 0.38566(1) 0.62000(4) 0.26987(1) 1.000 0.0271(1) . . . .
N22 N Uani 0.36949(1) 0.70663(4) 0.19584(1) 1.000 0.0263(1) . . . .
C3 C Uani 0.32642(2) 1.12610(5) 0.26751(1) 1.000 0.0331(1) . . . .
C4 C Uani 0.27387(2) 1.09298(5) 0.32688(2) 1.000 0.0377(1) . . . .
C5 C Uani 0.36297(2) 0.90282(5) 0.33557(1) 1.000 0.0338(1) . . . .
C6 C Uani 0.14260(2) 0.64379(5) 0.17147(1) 1.000 0.0337(1) . . . .
C7 C Uani 0.23157(2) 0.45602(5) 0.18038(2) 1.000 0.0382(1) . . . .
C8 C Uani 0.17891(2) 0.42328(5) 0.23961(2) 1.000 0.0348(1) . . . .
C11 C Uani 0.14052(2) 0.99449(4) 0.20748(1) 1.000 0.0268(1) . . . .
C12 C Uani 0.15317(2) 0.85109(4) 0.27543(1) 1.000 0.0257(1) . . . .
C13 C Uani -0.05887(3) 1.17690(10) 0.01504(3) 0.600 0.0852(3) . . . .
C14 C Uani -0.03330(5) 1.2140(2) -0.01960(3) 0.600 0.1443(3) . . . .
C15 C Uani -0.09402(5) 1.31040(10) 0.02303(4) 0.600 0.1443(3) . . . .
C16 C Uani -0.10627(5) 1.04570(10) -0.00676(4) 0.600 0.1443(3) . . . .
C21 C Uani 0.36578(2) 0.55356(4) 0.29838(1) 1.000 0.0263(1) . . . .
C22 C Uani 0.35131(2) 0.69792(4) 0.23029(1) 1.000 0.0246(1) . . . .
C23 C Uani -0.04182(4) 1.28630(10) 0.02790(3) 0.400 0.0852(3) . . . .
C24 C Uani -0.01839(5) 1.3219(2) -0.00614(4) 0.400 0.1443(3) . . . .
C25 C Uani -0.05237(6) 1.4316(2) 0.04474(5) 0.400 0.1443(3) . . . .
C26 C Uani -0.10380(6) 1.2185(2) -0.00045(5) 0.400 0.1443(3) . . . .
C33 C Uani 0.55518(5) 0.25920(10) 0.47320(4) 0.290 0.0847(2) . . . .
C34 C Uani 0.53860(7) 0.0944(2) 0.46922(6) 0.290 0.1307(3) . . . .
C35 C Uani 0.62287(5) 0.2610(2) 0.48250(6) 0.290 0.1307(3) . . . .
C36 C Uani 0.55924(7) 0.3134(2) 0.52063(4) 0.290 0.1307(3) . . . .
C43 C Uani 0.56327(3) 0.30196(9) 0.47987(2) 0.710 0.0847(2) . . . .
C44 C Uani 0.53616(4) 0.23370(10) 0.51025(3) 0.710 0.1307(3) . . . .
C45 C Uani 0.61069(4) 0.42670(10) 0.50985(3) 0.710 0.1307(3) . . . .
C46 C Uani 0.59791(4) 0.18720(10) 0.46567(3) 0.710 0.1307(3) . . . .
C111 C Uani 0.09156(2) 1.04955(5) 0.15969(1) 0.600 0.0332(1) . . . .
C112 C Uani 0.02721(3) 1.03283(8) 0.14871(2) 0.600 0.0272(1) . . . .
C113 C Uani -0.01884(3) 1.07720(10) 0.10027(3) 0.600 0.0482(2) . . . .
C114 C Uani -0.00463(4) 1.13560(10) 0.06613(3) 0.600 0.0549(2) . . . .
C115 C Uani 0.05857(4) 1.14640(10) 0.07984(3) 0.600 0.0689(3) . . . .
C116 C Uani 0.10610(3) 1.10240(10) 0.12624(3) 0.600 0.0476(2) . . . .
C121 C Uani 0.08483(2) 0.94474(5) 0.30695(1) 1.000 0.0302(1) . . . .
C122 C Uani 0.08647(2) 1.09545(5) 0.29821(2) 1.000 0.0406(1) . . . .
C123 C Uani 0.04037(2) 1.18939(6) 0.29809(2) 1.000 0.0515(1) . . . .
C124 C Uani -0.00526(2) 1.13292(7) 0.30764(2) 1.000 0.0554(1) . . . .
C125 C Uani -0.00596(2) 0.98286(7) 0.31706(2) 1.000 0.0539(2) . . . .
C126 C Uani 0.03900(2) 0.88713(6) 0.31660(2) 1.000 0.0403(1) . . . .
C131 C Uani 0.15872(2) 0.73835(5) 0.34857(1) 1.000 0.0303(1) . . . .
C132 C Uani 0.14528(2) 0.58822(5) 0.33942(2) 1.000 0.0431(1) . . . .
C133 C Uani 0.17006(3) 0.48930(6) 0.37847(2) 1.000 0.0627(2) . . . .
C134 C Uani 0.20662(3) 0.54180(7) 0.42516(2) 1.000 0.0683(2) . . . .
C135 C Uani 0.21887(3) 0.69031(7) 0.43350(2) 1.000 0.0646(2) . . . .
C136 C Uani 0.19487(2) 0.79096(6) 0.39525(2) 1.000 0.0462(1) . . . .
C141 C Uani 0.09156(2) 1.04955(5) 0.15969(1) 0.400 0.0332(1) . . . .
C142 C Uani 0.02833(5) 1.04900(10) 0.13954(3) 0.400 0.0423(3) . . . .
C143 C Uani -0.01569(5) 1.1198(2) 0.10196(4) 0.400 0.0482(2) . . . .
C144 C Uani 0.00580(5) 1.2053(2) 0.07465(4) 0.400 0.0549(2) . . . .
C145 C Uani 0.07021(5) 1.2164(2) 0.09035(4) 0.400 0.0490(3) . . . .
C146 C Uani 0.11376(5) 1.1477(2) 0.13235(4) 0.400 0.0476(2) . . . .
C211 C Uani 0.41546(2) 0.49187(5) 0.34493(1) 1.000 0.0282(1) . . . .
C212 C Uani 0.47910(2) 0.50999(6) 0.35929(2) 1.000 0.0417(1) . . . .
C213 C Uani 0.52465(2) 0.44566(7) 0.40209(2) 1.000 0.0515(2) . . . .
C214 C Uani 0.50903(2) 0.36009(7) 0.43143(2) 1.000 0.0582(2) . . . .
C215 C Uani 0.44510(2) 0.34200(7) 0.41621(2) 1.000 0.0639(2) . . . .
C216 C Uani 0.39920(2) 0.40750(6) 0.37418(2) 1.000 0.0450(1) . . . .
C221 C Uani 0.41667(2) 0.60711(5) 0.19563(1) 1.000 0.0287(1) . . . .
C222 C Uani 0.41715(2) 0.45633(5) 0.20546(1) 1.000 0.0359(1) . . . .
C223 C Uani 0.46158(2) 0.36417(6) 0.20302(2) 1.000 0.0458(1) . . . .
C224 C Uani 0.50374(2) 0.42148(6) 0.18981(2) 1.000 0.0494(1) . . . .
C225 C Uani 0.50243(2) 0.57069(6) 0.17899(2) 1.000 0.0483(1) . . . .
C226 C Uani 0.45901(2) 0.66538(5) 0.18213(2) 1.000 0.0371(1) . . . .
C231 C Uani 0.34215(2) 0.81561(5) 0.15684(1) 1.000 0.0284(1) . . . .
C232 C Uani 0.30166(2) 0.76793(6) 0.11045(2) 1.000 0.0427(1) . . . .
C233 C Uani 0.27567(2) 0.87165(7) 0.07318(2) 1.000 0.0594(2) . . . .
C234 C Uani 0.29021(3) 1.01903(7) 0.08218(2) 1.000 0.0664(2) . . . .
C235 C Uani 0.33150(3) 1.06637(6) 0.12899(2) 1.000 0.0612(2) . . . .
C236 C Uani 0.35822(2) 0.96447(5) 0.16696(2) 1.000 0.0420(1) . . . .
C61 C Uiso 0.30903(3) 0.10335(8) 0.56056(2) 0.540 0.1012(5) . . . .
C62 C Uiso 0.24438(3) 0.08940(10) 0.53028(3) 0.540 0.1088(5) . . . .
C63 C Uiso 0.21819(4) 0.11980(10) 0.48070(3) 0.540 0.0993(5) . . . .
C64 C Uiso 0.25665(6) 0.16430(10) 0.46141(3) 0.540 0.0807(4) . . . .
C65 C Uiso 0.32130(6) 0.1783(2) 0.49170(3) 0.540 0.1222(6) . . . .
C66 C Uiso 0.34749(4) 0.14780(10) 0.54127(3) 0.540 0.1321(7) . . . .
C51 C Uiso 0.28334(4) 0.13410(10) 0.48797(3) 0.460 0.1220(7) . . . .
C52 C Uiso 0.30269(5) 0.11250(10) 0.53720(3) 0.460 0.1117(6) . . . .
C53 C Uiso 0.25848(7) 0.1109(2) 0.55348(4) 0.460 0.1051(6) . . . .
C54 C Uiso 0.19491(6) 0.1309(2) 0.52053(6) 0.460 0.1186(7) . . . .
C55 C Uiso 0.17555(4) 0.1525(2) 0.47130(5) 0.460 0.1129(7) . . . .
C56 C Uiso 0.21977(4) 0.15410(10) 0.45502(4) 0.460 0.1082(6) . . . .
H14A H Uiso -0.01120 1.12660 -0.02300 0.600 0.2160 . . . .
H14B H Uiso -0.00390 1.29850 -0.00650 0.600 0.2160 . . . .
H14C H Uiso -0.06830 1.24100 -0.05160 0.600 0.2160 . . . .
H15A H Uiso -0.12820 1.34390 -0.00850 0.600 0.2160 . . . .
H15B H Uiso -0.06440 1.39300 0.03880 0.600 0.2160 . . . .
H15C H Uiso -0.11170 1.27850 0.04390 0.600 0.2160 . . . .
H16A H Uiso -0.14060 1.07480 -0.03880 0.600 0.2160 . . . .
H16B H Uiso -0.12360 1.02190 0.01500 0.600 0.2160 . . . .
H16C H Uiso -0.08460 0.95760 -0.01020 0.600 0.2160 . . . .
H24A H Uiso -0.05180 1.37100 -0.03510 0.400 0.2160 . . . .
H24B H Uiso -0.00560 1.22940 -0.01580 0.400 0.2160 . . . .
H24C H Uiso 0.01800 1.38920 0.00970 0.400 0.2160 . . . .
H25A H Uiso -0.06910 1.50290 0.01760 0.400 0.2160 . . . .
H25B H Uiso -0.01240 1.46940 0.07110 0.400 0.2160 . . . .
H25C H Uiso -0.08270 1.41950 0.05680 0.400 0.2160 . . . .
H26A H Uiso -0.09980 1.12550 -0.01540 0.400 0.2160 . . . .
H26B H Uiso -0.13160 1.28810 -0.02610 0.400 0.2160 . . . .
H26C H Uiso -0.12170 1.19620 0.02100 0.400 0.2160 . . . .
H34A H Uiso 0.57260 0.03980 0.49640 0.290 0.1960 . . . .
H34B H Uiso 0.53330 0.05490 0.43820 0.290 0.1960 . . . .
H34C H Uiso 0.49920 0.08170 0.47050 0.290 0.1960 . . . .
H35A H Uiso 0.62360 0.23730 0.45220 0.290 0.1960 . . . .
H35B H Uiso 0.64760 0.18640 0.50740 0.290 0.1960 . . . .
H35C H Uiso 0.64110 0.36070 0.49390 0.290 0.1960 . . . .
H36A H Uiso 0.57120 0.41950 0.52540 0.290 0.1960 . . . .
H36B H Uiso 0.59100 0.25470 0.54790 0.290 0.1960 . . . .
H36C H Uiso 0.51820 0.30110 0.51920 0.290 0.1960 . . . .
H44A H Uiso 0.51490 0.31170 0.51900 0.710 0.1960 . . . .
H44B H Uiso 0.57030 0.19000 0.54000 0.710 0.1960 . . . .
H44C H Uiso 0.50580 0.15540 0.49130 0.710 0.1960 . . . .
H45A H Uiso 0.62910 0.46950 0.49070 0.710 0.1960 . . . .
H45B H Uiso 0.64420 0.38420 0.54020 0.710 0.1960 . . . .
H45C H Uiso 0.58870 0.50550 0.51760 0.710 0.1960 . . . .
H46A H Uiso 0.56900 0.10590 0.44720 0.710 0.1960 . . . .
H46B H Uiso 0.63350 0.14640 0.49520 0.710 0.1960 . . . .
H46C H Uiso 0.61350 0.23530 0.44540 0.710 0.1960 . . . .
H112 H Uiso 0.01580 0.99510 0.17180 0.600 0.0330 . . . .
H113 H Uiso -0.06210 1.06540 0.09130 0.600 0.0580 . . . .
H115 H Uiso 0.07040 1.18490 0.05710 0.600 0.0830 . . . .
H116 H Uiso 0.14910 1.11020 0.13400 0.600 0.0570 . . . .
H122 H Uiso 0.11860 1.13490 0.29230 1.000 0.0490 . . . .
H123 H Uiso 0.04060 1.29310 0.29140 1.000 0.0620 . . . .
H124 H Uiso -0.03640 1.19760 0.30770 1.000 0.0660 . . . .
H125 H Uiso -0.03740 0.94430 0.32390 1.000 0.0650 . . . .
H126 H Uiso 0.03820 0.78320 0.32290 1.000 0.0480 . . . .
H132 H Uiso 0.11960 0.55310 0.30710 1.000 0.0520 . . . .
H133 H Uiso 0.16170 0.38510 0.37290 1.000 0.0750 . . . .
H134 H Uiso 0.22340 0.47360 0.45180 1.000 0.0820 . . . .
H135 H Uiso 0.24420 0.72540 0.46590 1.000 0.0770 . . . .
H136 H Uiso 0.20320 0.89510 0.40110 1.000 0.0550 . . . .
H142 H Uiso 0.01280 0.98530 0.15560 0.400 0.0510 . . . .
H143 H Uiso -0.05890 1.11440 0.09350 0.400 0.0580 . . . .
H145 H Uiso 0.08420 1.27260 0.07160 0.400 0.0590 . . . .
H146 H Uiso 0.15760 1.16230 0.14400 0.400 0.0570 . . . .
H212 H Uiso 0.49140 0.56690 0.33960 1.000 0.0500 . . . .
H213 H Uiso 0.56790 0.46080 0.41150 1.000 0.0620 . . . .
H215 H Uiso 0.43280 0.28270 0.43540 1.000 0.0770 . . . .
H216 H Uiso 0.35600 0.39460 0.36520 1.000 0.0540 . . . .
H222 H Uiso 0.38730 0.41610 0.21380 1.000 0.0430 . . . .
H223 H Uiso 0.46290 0.26070 0.21050 1.000 0.0550 . . . .
H224 H Uiso 0.53400 0.35750 0.18820 1.000 0.0590 . . . .
H225 H Uiso 0.53130 0.60940 0.16930 1.000 0.0580 . . . .
H226 H Uiso 0.45840 0.76910 0.17510 1.000 0.0440 . . . .
H232 H Uiso 0.29160 0.66470 0.10400 1.000 0.0510 . . . .
H233 H Uiso 0.24740 0.83950 0.04090 1.000 0.0710 . . . .
H234 H Uiso 0.27200 1.08970 0.05630 1.000 0.0800 . . . .
H235 H Uiso 0.34160 1.16970 0.13520 1.000 0.0730 . . . .
H236 H Uiso 0.38690 0.99630 0.19920 1.000 0.0500 . . . .
H61 H Uiso 0.32690 0.08250 0.59440 0.540 0.1210 . . . .
H62 H Uiso 0.21810 0.05900 0.54350 0.540 0.1310 . . . .
H63 H Uiso 0.17400 0.11030 0.46000 0.540 0.1190 . . . .
H64 H Uiso 0.23880 0.18520 0.42750 0.540 0.0970 . . . .
H65 H Uiso 0.34760 0.20870 0.47850 0.540 0.1470 . . . .
H66 H Uiso 0.39170 0.15740 0.56200 0.540 0.1580 . . . .
H51 H Uiso 0.31360 0.13520 0.47680 0.460 0.1460 . . . .
H52 H Uiso 0.34610 0.09880 0.55970 0.460 0.1340 . . . .
H53 H Uiso 0.27170 0.09610 0.58710 0.460 0.1260 . . . .
H54 H Uiso 0.16470 0.12980 0.53170 0.460 0.1420 . . . .
H55 H Uiso 0.13210 0.16620 0.44880 0.460 0.1360 . . . .
H56 H Uiso 0.20650 0.16890 0.42140 0.460 0.1300 . . . .
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'
Re Re -1.0185 7.2310 ' 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'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Re1 S2 81.35(1) . . . yes
S1 Re1 O1 85.12(1) . . . yes
S1 Re1 C3 173.91(1) . . . yes
S1 Re1 C4 94.06(2) . . . yes
S1 Re1 C5 93.33(1) . . . yes
S2 Re1 O1 76.24(1) . . . yes
S2 Re1 C3 93.59(1) . . . yes
S2 Re1 C4 170.99(2) . . . yes
S2 Re1 C5 100.03(1) . . . yes
O1 Re1 C3 90.41(1) . . . yes
O1 Re1 C4 95.72(2) . . . yes
O1 Re1 C5 176.13(1) . . . yes
C3 Re1 C4 90.48(2) . . . yes
C3 Re1 C5 90.88(2) . . . yes
C4 Re1 C5 87.93(2) . . . yes
S1 Re2 S2 81.28(1) . . . yes
S1 Re2 O2 77.00(1) . . . yes
S1 Re2 C6 100.36(1) . . . yes
S1 Re2 C7 171.39(2) . . . yes
S1 Re2 C8 93.65(2) . . . yes
S2 Re2 O2 84.85(1) . . . yes
S2 Re2 C6 93.31(1) . . . yes
S2 Re2 C7 94.19(2) . . . yes
S2 Re2 C8 174.19(2) . . . yes
O2 Re2 C6 176.97(1) . . . yes
O2 Re2 C7 95.37(2) . . . yes
O2 Re2 C8 91.25(2) . . . yes
C6 Re2 C7 87.16(2) . . . yes
C6 Re2 C8 90.39(2) . . . yes
C7 Re2 C8 90.46(2) . . . yes
Re1 S1 Re2 98.58(1) . . . yes
Re1 S1 C12 97.24(1) . . . yes
Re2 S1 C12 114.59(1) . . . yes
Re1 S2 Re2 98.78(1) . . . yes
Re1 S2 C22 115.52(1) . . . yes
Re2 S2 C22 97.11(1) . . . yes
Re1 O1 C11 132.91(2) . . . yes
Re2 O2 C21 132.76(2) . . . yes
C11 N11 C12 126.22(4) . . . yes
C12 N12 C121 121.99(3) . . . yes
C12 N12 C131 121.88(3) . . . yes
C121 N12 C131 116.13(3) . . . yes
C21 N21 C22 126.63(4) . . . yes
C22 N22 C221 122.01(3) . . . yes
C22 N22 C231 121.30(3) . . . yes
C221 N22 C231 116.68(3) . . . yes
Re1 C3 O3 178.54(3) . . . yes
Re1 C4 O4 178.62(4) . . . yes
Re1 C5 O5 177.99(4) . . . yes
Re2 C6 O6 178.49(4) . . . yes
Re2 C7 O7 178.10(5) . . . yes
Re2 C8 O8 179.27(5) . . . yes
O1 C11 N11 126.53(3) . . . yes
O1 C11 C111 117.59(4) . . . yes
O1 C11 C141 117.59(4) . . . yes
N11 C11 C111 115.63(4) . . . yes
N11 C11 C141 115.63(4) . . . yes
S1 C12 N11 127.29(3) . . . yes
S1 C12 N12 114.88(2) . . . yes
N11 C12 N12 117.83(4) . . . yes
C14 C13 C15 112.99(9) . . . no
C14 C13 C16 108.71(9) . . . no
C14 C13 C114 110.71(8) . . . no
C15 C13 C16 107.70(8) . . . no
C15 C13 C114 105.95(7) . . . no
C16 C13 C114 110.74(7) . . . no
O2 C21 N21 126.36(3) . . . yes
O2 C21 C211 117.24(4) . . . yes
N21 C21 C211 116.00(4) . . . yes
S2 C22 N21 127.02(3) . . . yes
S2 C22 N22 114.11(2) . . . yes
N21 C22 N22 118.87(4) . . . yes
C25 C23 C26 106.21(11) . . . no
C25 C23 C144 104.76(9) . . . no
C26 C23 C144 117.59(11) . . . no
C24 C23 C144 114.73(10) . . . no
C24 C23 C25 105.37(11) . . . no
C24 C23 C26 107.15(9) . . . no
C34 C33 C214 116.41(10) . . . no
C35 C33 C214 115.54(10) . . . no
C36 C33 C214 108.78(9) . . . no
C34 C33 C35 104.16(12) . . . no
C34 C33 C36 106.23(12) . . . no
C35 C33 C36 104.74(11) . . . no
C44 C43 C45 109.12(6) . . . no
C45 C43 C46 108.01(7) . . . no
C44 C43 C46 112.24(7) . . . no
C44 C43 C214 109.28(6) . . . no
C46 C43 C214 105.58(5) . . . no
C45 C43 C214 112.62(6) . . . no
C11 C111 C116 121.57(5) . . . no
C112 C111 C116 120.98(5) . . . no
C11 C111 C112 117.25(4) . . . no
C111 C112 C113 115.13(6) . . . no
C112 C113 C114 124.51(8) . . . no
C13 C114 C115 124.50(8) . . . no
C113 C114 C115 116.22(8) . . . no
C13 C114 C113 119.21(9) . . . no
C114 C115 C116 122.31(8) . . . no
C111 C116 C115 120.81(8) . . . no
N12 C121 C122 120.67(4) . . . yes
C122 C121 C126 120.66(5) . . . no
N12 C121 C126 118.59(4) . . . yes
C121 C122 C123 119.22(5) . . . no
C122 C123 C124 120.40(5) . . . no
C123 C124 C125 119.98(5) . . . no
C124 C125 C126 120.45(5) . . . no
C121 C126 C125 119.28(5) . . . no
C132 C131 C136 121.31(4) . . . no
N12 C131 C136 118.74(4) . . . yes
N12 C131 C132 119.93(3) . . . yes
C131 C132 C133 118.58(5) . . . no
C132 C133 C134 120.11(5) . . . no
C133 C134 C135 120.45(5) . . . no
C134 C135 C136 120.54(5) . . . no
C131 C136 C135 119.00(5) . . . no
C11 C141 C142 130.58(5) . . . no
C11 C141 C146 116.16(6) . . . no
C142 C141 C146 112.12(7) . . . no
C141 C142 C143 132.01(11) . . . no
C142 C143 C144 115.15(12) . . . no
C143 C144 C145 119.95(12) . . . no
C23 C144 C145 119.96(12) . . . no
C23 C144 C143 120.09(11) . . . no
C144 C145 C146 121.22(13) . . . no
C141 C146 C145 119.24(11) . . . no
C212 C211 C216 118.37(4) . . . no
C21 C211 C212 121.56(4) . . . no
C21 C211 C216 119.99(5) . . . no
C211 C212 C213 120.38(5) . . . no
C212 C213 C214 121.82(5) . . . no
C213 C214 C215 116.96(5) . . . no
C43 C214 C213 117.64(5) . . . no
C43 C214 C215 125.25(5) . . . no
C33 C214 C213 124.77(7) . . . no
C33 C214 C215 117.09(7) . . . no
C214 C215 C216 121.95(5) . . . no
C211 C216 C215 120.50(5) . . . no
N22 C221 C226 118.17(4) . . . yes
C222 C221 C226 120.44(5) . . . no
N22 C221 C222 121.25(4) . . . yes
C221 C222 C223 119.37(5) . . . no
C222 C223 C224 120.38(5) . . . no
C223 C224 C225 120.32(5) . . . no
C224 C225 C226 120.13(5) . . . no
C221 C226 C225 119.34(4) . . . no
N22 C231 C232 119.13(4) . . . yes
N22 C231 C236 119.42(3) . . . yes
C232 C231 C236 121.44(4) . . . no
C231 C232 C233 119.21(5) . . . no
C232 C233 C234 120.59(5) . . . no
C233 C234 C235 119.96(5) . . . no
C234 C235 C236 120.53(5) . . . no
C231 C236 C235 118.27(5) . . . no
C13 C14 H14A 110.00 . . . no
C13 C14 H14B 109.00 . . . no
C13 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C13 C15 H15A 110.00 . . . no
C13 C15 H15B 109.00 . . . no
C13 C15 H15C 109.00 . . . no
H15A C15 H15B 110.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C13 C16 H16A 109.00 . . . no
C13 C16 H16B 109.00 . . . no
C13 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 110.00 . . . no
H16B C16 H16C 110.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
C23 C24 H24B 109.00 . . . no
C23 C24 H24C 110.00 . . . no
C23 C24 H24A 109.00 . . . no
H24A C24 H24B 110.00 . . . no
C23 C25 H25A 110.00 . . . no
C23 C25 H25B 110.00 . . . no
C23 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no
C23 C26 H26B 109.00 . . . no
C23 C26 H26C 110.00 . . . no
C23 C26 H26A 109.00 . . . no
H26B C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
C33 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C34 H34B 109.00 . . . no
H35B C35 H35C 109.00 . . . no
C33 C35 H35C 109.00 . . . no
C33 C35 H35A 110.00 . . . no
C33 C35 H35B 110.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
C33 C36 H36A 109.00 . . . no
H36B C36 H36C 109.00 . . . no
C33 C36 H36B 109.00 . . . no
C33 C36 H36C 110.00 . . . no
H36A C36 H36B 110.00 . . . no
H36A C36 H36C 110.00 . . . no
C43 C44 H44C 109.00 . . . no
H44A C44 H44B 109.00 . . . no
C43 C44 H44B 109.00 . . . no
C43 C44 H44A 109.00 . . . no
H44B C44 H44C 109.00 . . . no
H44A C44 H44C 110.00 . . . no
H45A C45 H45C 109.00 . . . no
H45A C45 H45B 110.00 . . . no
C43 C45 H45A 109.00 . . . no
C43 C45 H45B 109.00 . . . no
C43 C45 H45C 109.00 . . . no
H45B C45 H45C 109.00 . . . no
H46A C46 H46B 109.00 . . . no
H46A C46 H46C 109.00 . . . no
C43 C46 H46A 109.00 . . . no
C43 C46 H46B 109.00 . . . no
H46B C46 H46C 110.00 . . . no
C43 C46 H46C 109.00 . . . no
C111 C112 H112 122.00 . . . no
C113 C112 H112 122.00 . . . no
C112 C113 H113 118.00 . . . no
C114 C113 H113 118.00 . . . no
C114 C115 H115 119.00 . . . no
C116 C115 H115 119.00 . . . no
C115 C116 H116 120.00 . . . no
C111 C116 H116 120.00 . . . no
C121 C122 H122 120.00 . . . no
C123 C122 H122 120.00 . . . no
C124 C123 H123 120.00 . . . no
C122 C123 H123 120.00 . . . no
C125 C124 H124 120.00 . . . no
C123 C124 H124 120.00 . . . no
C126 C125 H125 120.00 . . . no
C124 C125 H125 120.00 . . . no
C121 C126 H126 120.00 . . . no
C125 C126 H126 120.00 . . . no
C131 C132 H132 121.00 . . . no
C133 C132 H132 121.00 . . . no
C134 C133 H133 120.00 . . . no
C132 C133 H133 120.00 . . . no
C133 C134 H134 120.00 . . . no
C135 C134 H134 120.00 . . . no
C136 C135 H135 120.00 . . . no
C134 C135 H135 120.00 . . . no
C131 C136 H136 120.00 . . . no
C135 C136 H136 121.00 . . . no
C143 C142 H142 114.00 . . . no
C141 C142 H142 114.00 . . . no
C144 C143 H143 122.00 . . . no
C142 C143 H143 122.00 . . . no
C144 C145 H145 119.00 . . . no
C146 C145 H145 119.00 . . . no
C141 C146 H146 120.00 . . . no
C145 C146 H146 120.00 . . . no
C211 C212 H212 120.00 . . . no
C213 C212 H212 120.00 . . . no
C212 C213 H213 119.00 . . . no
C214 C213 H213 119.00 . . . no
C216 C215 H215 119.00 . . . no
C214 C215 H215 119.00 . . . no
C215 C216 H216 120.00 . . . no
C211 C216 H216 120.00 . . . no
C223 C222 H222 120.00 . . . no
C221 C222 H222 120.00 . . . no
C222 C223 H223 120.00 . . . no
C224 C223 H223 120.00 . . . no
C223 C224 H224 120.00 . . . no
C225 C224 H224 120.00 . . . no
C224 C225 H225 120.00 . . . no
C226 C225 H225 120.00 . . . no
C225 C226 H226 120.00 . . . no
C221 C226 H226 120.00 . . . no
C233 C232 H232 120.00 . . . no
C231 C232 H232 120.00 . . . no
C234 C233 H233 120.00 . . . no
C232 C233 H233 120.00 . . . no
C233 C234 H234 120.00 . . . no
C235 C234 H234 120.00 . . . no
C236 C235 H235 120.00 . . . no
C234 C235 H235 120.00 . . . no
C235 C236 H236 121.00 . . . no
C231 C236 H236 121.00 . . . no
C62 C61 C66 120.00(6) . . . no
C61 C62 C63 120.01(8) . . . no
C62 C63 C64 120.00(9) . . . no
C63 C64 C65 119.99(8) . . . no
C64 C65 C66 120.01(12) . . . no
C61 C66 C65 120.00(10) . . . no
C62 C61 H61 120.00 . . . no
C66 C61 H61 120.00 . . . no
C61 C62 H62 120.00 . . . no
C63 C62 H62 120.00 . . . no
C62 C63 H63 120.00 . . . no
C64 C63 H63 120.00 . . . no
C63 C64 H64 120.00 . . . no
C65 C64 H64 120.00 . . . no
C64 C65 H65 120.00 . . . no
C66 C65 H65 120.00 . . . no
C61 C66 H66 120.00 . . . no
C65 C66 H66 120.00 . . . no
C52 C51 C56 119.99(10) . . . no
C51 C52 C53 120.01(10) . . . no
C52 C53 C54 120.00(11) . . . no
C53 C54 C55 120.00(14) . . . no
C54 C55 C56 120.00(13) . . . no
C51 C56 C55 120.01(10) . . . no
C52 C51 H51 120.00 . . . no
C56 C51 H51 120.00 . . . no
C51 C52 H52 120.00 . . . no
C53 C52 H52 120.00 . . . no
C52 C53 H53 120.00 . . . no
C54 C53 H53 120.00 . . . no
C53 C54 H54 120.00 . . . no
C55 C54 H54 120.00 . . . no
C54 C55 H55 120.00 . . . no
C56 C55 H55 120.00 . . . no
C51 C56 H56 120.00 . . . no
C55 C56 H56 120.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 S1 2.5098(1) . . yes
Re1 S2 2.5303(1) . . yes
Re1 O1 2.1402(3) . . yes
Re1 C3 1.9268(5) . . yes
Re1 C4 1.9140(5) . . yes
Re1 C5 1.9094(4) . . yes
Re2 S1 2.5358(1) . . yes
Re2 S2 2.5076(1) . . yes
Re2 O2 2.1403(3) . . yes
Re2 C6 1.9077(4) . . yes
Re2 C7 1.9165(5) . . yes
Re2 C8 1.9220(5) . . yes
S1 C12 1.7820(5) . . yes
S2 C22 1.7875(5) . . yes
O1 C11 1.2599(6) . . yes
O2 C21 1.2676(6) . . yes
O3 C3 1.1432(6) . . yes
O4 C4 1.1510(6) . . yes
O5 C5 1.1524(5) . . yes
O6 C6 1.1500(5) . . yes
O7 C7 1.1421(7) . . yes
O8 C8 1.1399(6) . . yes
N11 C11 1.3455(5) . . yes
N11 C12 1.3132(4) . . yes
N12 C12 1.3475(5) . . yes
N12 C121 1.4493(6) . . yes
N12 C131 1.4472(5) . . yes
N21 C21 1.3393(5) . . yes
N21 C22 1.3095(4) . . yes
N22 C22 1.3489(5) . . yes
N22 C221 1.4498(6) . . yes
N22 C231 1.4470(5) . . yes
C11 C111 1.4735(5) . . no
C11 C141 1.4735(5) . . no
C13 C14 1.5216(14) . . no
C13 C15 1.5533(14) . . no
C13 C16 1.5488(14) . . no
C13 C114 1.5456(12) . . no
C21 C211 1.4765(5) . . no
C23 C25 1.468(2) . . no
C23 C26 1.4561(19) . . no
C23 C24 1.4630(16) . . no
C23 C144 1.5373(16) . . no
C33 C35 1.520(2) . . no
C33 C36 1.5181(17) . . no
C33 C214 1.5355(12) . . no
C33 C34 1.514(2) . . no
C43 C44 1.5192(12) . . no
C43 C46 1.5200(13) . . no
C43 C214 1.5392(8) . . no
C43 C45 1.5487(12) . . no
C111 C112 1.4323(9) . . no
C111 C116 1.3407(9) . . no
C112 C113 1.4371(10) . . no
C113 C114 1.3732(13) . . no
C114 C115 1.3790(15) . . no
C115 C116 1.4047(12) . . no
C121 C126 1.3823(8) . . no
C121 C122 1.3774(6) . . no
C122 C123 1.3948(8) . . no
C123 C124 1.3722(8) . . no
C124 C125 1.3736(9) . . no
C125 C126 1.3896(8) . . no
C131 C136 1.3731(6) . . no
C131 C132 1.3764(6) . . no
C132 C133 1.3873(7) . . no
C133 C134 1.3742(8) . . no
C134 C135 1.3562(9) . . no
C135 C136 1.3805(8) . . no
C141 C142 1.3453(13) . . no
C141 C146 1.4941(15) . . no
C142 C143 1.3069(16) . . no
C143 C144 1.419(2) . . no
C144 C145 1.3943(19) . . no
C145 C146 1.3700(18) . . no
C211 C212 1.3908(8) . . no
C211 C216 1.3812(7) . . no
C212 C213 1.3833(8) . . no
C213 C214 1.3800(8) . . no
C214 C215 1.3920(8) . . no
C215 C216 1.3767(8) . . no
C221 C222 1.3796(6) . . no
C221 C226 1.3850(7) . . no
C222 C223 1.3855(7) . . no
C223 C224 1.3719(8) . . no
C224 C225 1.3710(8) . . no
C225 C226 1.3890(8) . . no
C231 C232 1.3693(6) . . no
C231 C236 1.3780(6) . . no
C232 C233 1.3801(8) . . no
C233 C234 1.3560(9) . . no
C234 C235 1.3818(8) . . no
C235 C236 1.3839(7) . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C24 H24A 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25C 0.9800 . . no
C25 H25B 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26C 0.9800 . . no
C26 H26B 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C34 H34A 0.9800 . . no
C35 H35C 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C36 H36A 0.9800 . . no
C44 H44C 0.9800 . . no
C44 H44A 0.9800 . . no
C44 H44B 0.9800 . . no
C45 H45A 0.9800 . . no
C45 H45B 0.9800 . . no
C45 H45C 0.9800 . . no
C46 H46C 0.9800 . . no
C46 H46B 0.9800 . . no
C46 H46A 0.9800 . . no
C112 H112 0.9500 . . no
C113 H113 0.9500 . . no
C115 H115 0.9500 . . no
C116 H116 0.9500 . . no
C122 H122 0.9500 . . no
C123 H123 0.9500 . . no
C124 H124 0.9500 . . no
C125 H125 0.9500 . . no
C126 H126 0.9500 . . no
C132 H132 0.9500 . . no
C133 H133 0.9500 . . no
C134 H134 0.9500 . . no
C135 H135 0.9500 . . no
C136 H136 0.9500 . . no
C142 H142 0.9500 . . no
C143 H143 0.9500 . . no
C145 H145 0.9500 . . no
C146 H146 0.9500 . . no
C212 H212 0.9500 . . no
C213 H213 0.9500 . . no
C215 H215 0.9500 . . no
C216 H216 0.9500 . . no
C222 H222 0.9500 . . no
C223 H223 0.9500 . . no
C224 H224 0.9500 . . no
C225 H225 0.9500 . . no
C226 H226 0.9500 . . no
C232 H232 0.9500 . . no
C233 H233 0.9500 . . no
C234 H234 0.9500 . . no
C235 H235 0.9500 . . no
C236 H236 0.9500 . . no
C61 C62 1.3899(11) . . no
C61 C66 1.3898(13) . . no
C62 C63 1.3900(12) . . no
C63 C64 1.3899(17) . . no
C64 C65 1.3900(19) . . no
C65 C66 1.3899(12) . . no
C61 H61 0.9500 . . no
C62 H62 0.9500 . . no
C63 H63 0.9500 . . no
C64 H64 0.9500 . . no
C65 H65 0.9500 . . no
C66 H66 0.9500 . . no
C51 C52 1.3900(12) . . no
C51 C56 1.3900(15) . . no
C52 C53 1.390(2) . . no
C53 C54 1.390(2) . . no
C54 C55 1.390(2) . . no
C55 C56 1.3902(17) . . no
C51 H51 0.9500 . . no
C52 H52 0.9500 . . no
C53 H53 0.9500 . . no
C54 H54 0.9500 . . no
C55 H55 0.9500 . . no
C56 H56 0.9500 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14 H14C O6 0.9800 2.5600 3.3998(10) 144.00 3_575 yes
C222 H222 N21 0.9500 2.5400 2.8741(5) 101.00 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 Re1 S1 Re2 0.36(1) . . . . no
S2 Re1 S1 C12 -115.97(1) . . . . no
O1 Re1 S1 Re2 77.15(1) . . . . no
O1 Re1 S1 C12 -39.18(1) . . . . no
C4 Re1 S1 Re2 172.55(2) . . . . no
C4 Re1 S1 C12 56.23(2) . . . . no
C5 Re1 S1 Re2 -99.29(1) . . . . no
C5 Re1 S1 C12 144.38(2) . . . . no
S1 Re1 S2 Re2 -0.36(1) . . . . no
S1 Re1 S2 C22 -102.63(2) . . . . no
O1 Re1 S2 Re2 -87.41(1) . . . . no
O1 Re1 S2 C22 170.32(2) . . . . no
C3 Re1 S2 Re2 -176.95(1) . . . . no
C3 Re1 S2 C22 80.78(2) . . . . no
C5 Re1 S2 Re2 91.52(1) . . . . no
C5 Re1 S2 C22 -10.75(2) . . . . no
S1 Re1 O1 C11 22.49(3) . . . . no
S2 Re1 O1 C11 104.77(3) . . . . no
C3 Re1 O1 C11 -161.64(3) . . . . no
C4 Re1 O1 C11 -71.11(4) . . . . no
S2 Re2 S1 Re1 -0.36(1) . . . . no
S2 Re2 S1 C12 101.72(2) . . . . no
O2 Re2 S1 Re1 86.33(1) . . . . no
O2 Re2 S1 C12 -171.59(2) . . . . no
C6 Re2 S1 Re1 -92.16(1) . . . . no
C6 Re2 S1 C12 9.92(2) . . . . no
C8 Re2 S1 Re1 176.78(2) . . . . no
C8 Re2 S1 C12 -81.14(2) . . . . no
S1 Re2 S2 Re1 0.36(1) . . . . no
S1 Re2 S2 C22 117.65(1) . . . . no
O2 Re2 S2 Re1 -77.24(1) . . . . no
O2 Re2 S2 C22 40.05(1) . . . . no
C6 Re2 S2 Re1 100.34(1) . . . . no
C6 Re2 S2 C22 -142.36(2) . . . . no
C7 Re2 S2 Re1 -172.27(2) . . . . no
C7 Re2 S2 C22 -54.97(2) . . . . no
S1 Re2 O2 C21 -106.67(3) . . . . no
S2 Re2 O2 C21 -24.45(3) . . . . no
C7 Re2 O2 C21 69.30(4) . . . . no
C8 Re2 O2 C21 159.88(4) . . . . no
Re1 S1 C12 N11 54.55(4) . . . . no
Re1 S1 C12 N12 -125.29(3) . . . . no
Re2 S1 C12 N11 -48.37(4) . . . . no
Re2 S1 C12 N12 131.80(2) . . . . no
Re1 S2 C22 N21 48.47(4) . . . . no
Re1 S2 C22 N22 -131.70(2) . . . . no
Re2 S2 C22 N21 -54.83(3) . . . . no
Re2 S2 C22 N22 125.00(3) . . . . no
Re1 O1 C11 N11 8.51(6) . . . . no
Re1 O1 C11 C111 -177.50(3) . . . . no
Re2 O2 C21 N21 -6.50(6) . . . . no
Re2 O2 C21 C211 -178.90(3) . . . . no
C12 N11 C11 O1 -17.07(6) . . . . no
C12 N11 C11 C111 168.84(4) . . . . no
C11 N11 C12 S1 -26.32(6) . . . . no
C11 N11 C12 N12 153.51(4) . . . . no
C121 N12 C12 S1 165.63(3) . . . . no
C121 N12 C12 N11 -14.22(5) . . . . no
C131 N12 C12 S1 -13.63(5) . . . . no
C131 N12 C12 N11 166.52(3) . . . . no
C12 N12 C121 C122 -44.39(5) . . . . no
C12 N12 C121 C126 138.73(4) . . . . no
C131 N12 C121 C122 134.91(4) . . . . no
C131 N12 C121 C126 -41.97(5) . . . . no
C12 N12 C131 C132 -70.56(6) . . . . no
C12 N12 C131 C136 111.27(5) . . . . no
C121 N12 C131 C132 110.14(5) . . . . no
C121 N12 C131 C136 -68.03(6) . . . . no
C22 N21 C21 O2 16.47(6) . . . . no
C22 N21 C21 C211 -171.04(4) . . . . no
C21 N21 C22 S2 26.04(6) . . . . no
C21 N21 C22 N22 -153.78(4) . . . . no
C221 N22 C22 S2 -165.53(3) . . . . no
C221 N22 C22 N21 14.31(5) . . . . no
C231 N22 C22 S2 13.87(5) . . . . no
C231 N22 C22 N21 -166.29(3) . . . . no
C22 N22 C221 C222 42.02(5) . . . . no
C22 N22 C221 C226 -142.15(4) . . . . no
C231 N22 C221 C222 -137.40(3) . . . . no
C231 N22 C221 C226 38.43(5) . . . . no
C22 N22 C231 C232 -108.20(5) . . . . no
C22 N22 C231 C236 72.94(6) . . . . no
C221 N22 C231 C232 71.22(6) . . . . no
C221 N22 C231 C236 -107.63(5) . . . . no
O1 C11 C111 C112 -172.13(4) . . . . no
O1 C11 C111 C116 12.98(7) . . . . no
N11 C11 C111 C112 2.52(6) . . . . no
N11 C11 C111 C116 -172.38(5) . . . . no
C14 C13 C114 C113 -170.35(10) . . . . no
C14 C13 C114 C115 6.41(14) . . . . no
C15 C13 C114 C113 66.82(10) . . . . no
C15 C13 C114 C115 -116.43(10) . . . . no
C16 C13 C114 C113 -49.69(11) . . . . no
C16 C13 C114 C115 127.07(10) . . . . no
O2 C21 C211 C212 176.83(4) . . . . no
O2 C21 C211 C216 0.16(6) . . . . no
N21 C21 C211 C212 3.64(6) . . . . no
N21 C21 C211 C216 -173.04(4) . . . . no
C44 C43 C214 C213 170.60(6) . . . . no
C44 C43 C214 C215 -4.80(9) . . . . no
C45 C43 C214 C213 49.15(9) . . . . no
C45 C43 C214 C215 -126.24(7) . . . . no
C46 C43 C214 C213 -68.49(8) . . . . no
C46 C43 C214 C215 116.12(7) . . . . no
C11 C111 C112 C113 -175.26(5) . . . . no
C116 C111 C112 C113 -0.33(9) . . . . no
C11 C111 C116 C115 176.31(6) . . . . no
C112 C111 C116 C115 1.60(11) . . . . no
C111 C112 C113 C114 -1.66(12) . . . . no
C112 C113 C114 C13 179.23(8) . . . . no
C112 C113 C114 C115 2.21(13) . . . . no
C13 C114 C115 C116 -177.69(8) . . . . no
C113 C114 C115 C116 -0.85(13) . . . . no
C114 C115 C116 C111 -1.03(13) . . . . no
N12 C121 C122 C123 -178.27(4) . . . . no
C126 C121 C122 C123 -1.45(7) . . . . no
N12 C121 C126 C125 177.36(4) . . . . no
C122 C121 C126 C125 0.48(7) . . . . no
C121 C122 C123 C124 1.44(8) . . . . no
C122 C123 C124 C125 -0.45(8) . . . . no
C123 C124 C125 C126 -0.54(8) . . . . no
C124 C125 C126 C121 0.53(8) . . . . no
N12 C131 C132 C133 -179.29(5) . . . . no
C136 C131 C132 C133 -1.17(9) . . . . no
N12 C131 C136 C135 179.18(5) . . . . no
C132 C131 C136 C135 1.04(9) . . . . no
C131 C132 C133 C134 0.68(10) . . . . no
C132 C133 C134 C135 -0.08(12) . . . . no
C133 C134 C135 C136 -0.05(11) . . . . no
C134 C135 C136 C131 -0.41(10) . . . . no
C21 C211 C212 C213 -177.25(5) . . . . no
C216 C211 C212 C213 -0.52(7) . . . . no
C21 C211 C216 C215 176.13(5) . . . . no
C212 C211 C216 C215 -0.66(8) . . . . no
C211 C212 C213 C214 1.09(9) . . . . no
C212 C213 C214 C43 -176.21(6) . . . . no
C212 C213 C214 C215 -0.44(9) . . . . no
C43 C214 C215 C216 174.65(6) . . . . no
C213 C214 C215 C216 -0.77(9) . . . . no
C214 C215 C216 C211 1.33(9) . . . . no
N22 C221 C222 C223 177.51(3) . . . . no
C226 C221 C222 C223 1.77(5) . . . . no
N22 C221 C226 C225 -176.44(4) . . . . no
C222 C221 C226 C225 -0.57(7) . . . . no
C221 C222 C223 C224 -1.57(7) . . . . no
C222 C223 C224 C225 0.15(8) . . . . no
C223 C224 C225 C226 1.07(8) . . . . no
C224 C225 C226 C221 -0.86(8) . . . . no
N22 C231 C232 C233 -179.82(5) . . . . no
C236 C231 C232 C233 -0.99(8) . . . . no
N22 C231 C236 C235 179.88(5) . . . . no
C232 C231 C236 C235 1.05(9) . . . . no
C231 C232 C233 C234 0.38(9) . . . . no
C232 C233 C234 C235 0.15(11) . . . . no
C233 C234 C235 C236 -0.09(12) . . . . no
C234 C235 C236 C231 -0.50(10) . . . . no
C66 C61 C62 C63 0.04(13) . . . . no
C62 C61 C66 C65 0.00(14) . . . . no
C61 C62 C63 C64 -0.07(13) . . . . no
C62 C63 C64 C65 0.04(15) . . . . no
C63 C64 C65 C66 0.0(2) . . . . no
C64 C65 C66 C61 0.0(2) . . . . no
