#------------------------------------------------------------------------------
#$Date: 2020-02-08 08:04:51 +0200 (Sat, 08 Feb 2020) $
#$Revision: 247978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/19/2021973.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021973
loop_
_publ_author_name
'Bernhardt, Eduard'
'Herbst-Irmer, Regine'
_publ_section_title
;
 Phase transition and structures of the twinned low-temperature phases of
 (Et₄N)[ReS₄]
;
_journal_coeditor_code           EF3002
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961901725X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '(C8 H20 N) [Re S4]'
_chemical_formula_moiety         'C8 H20 N +, Re S4 -'
_chemical_formula_sum            'C8 H20 N Re S4'
_chemical_formula_weight         444.69
_chemical_name_systematic
;
Tetraethylammonium tetrathiorhenate
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   24.170(3)
_cell_length_b                   24.170(3)
_cell_length_c                   12.916(2)
_cell_measurement_reflns_used    16453
_cell_measurement_temperature    109.9(3)
_cell_measurement_theta_max      29.3170
_cell_measurement_theta_min      2.9100
_cell_volume                     6534.5(15)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2016)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2016)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2001)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      109.9(3)
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type
'Oxford Diffraction Gemini E Ultra diffractometer with an EOS CCD camera'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube Enhanced (Mo)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44958
_diffrn_reflns_theta_full        26.400
_diffrn_reflns_theta_max         29.660
_diffrn_reflns_theta_min         1.853
_exptl_absorpt_coefficient_mu    8.912
_exptl_absorpt_correction_T_max  0.351
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2013), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_description       prism
_exptl_crystal_F_000             3852
_exptl_crystal_size_max          0.2419
_exptl_crystal_size_mid          0.2103
_exptl_crystal_size_min          0.1616
_refine_diff_density_max         0.872
_refine_diff_density_min         -1.085
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         9707
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0080P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                8807
_reflns_number_total             9707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ef3002sup1.cif
_cod_data_source_block           Ib
_cod_original_cell_volume        6534.5(19)
_cod_database_code               2021973
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Re Re1 0.000000 0.000000 0.35220(11) 0.0095(2) Uani d 1
S S1 0.000000 0.000000 0.5175(4) 0.0158(12) Uani d 1
S S2 0.03466(11) 0.09562(11) 0.2979(2) 0.0170(5) Uani d 1
Re Re2 0.666667 0.333333 0.35177(11) 0.0096(2) Uani d 1
S S3 0.666667 0.333333 0.5165(4) 0.0165(11) Uani d 1
S S4 0.72698(11) 0.42896(12) 0.2975(2) 0.0178(5) Uani d 1
Re Re3 0.333333 0.666667 0.35284(11) 0.0097(2) Uani d 1
S S5 0.333333 0.666667 0.5197(4) 0.0107(11) Uani d 1
S S6 0.39202(11) 0.76280(12) 0.2985(2) 0.0171(5) Uani d 1
Re Re4 0.33152(2) 0.32944(2) 0.39300(2) 0.00888(14) Uani d 1
S S7 0.31787(9) 0.32427(9) 0.55692(15) 0.0152(4) Uani d 1
S S8 0.38743(10) 0.28632(10) 0.35143(18) 0.0150(5) Uani d 1
S S9 0.38027(11) 0.42763(11) 0.34619(18) 0.0154(5) Uani d 1
S S10 0.24045(10) 0.27951(12) 0.3185(2) 0.0159(5) Uani d 1
Re Re5 0.66238(2) 0.66500(2) 0.38567(2) 0.0106(2) Uani d 1
S S11 0.65647(9) 0.65264(10) 0.55018(16) 0.0178(5) Uani d 1
S S12 0.70584(12) 0.61460(11) 0.31983(18) 0.0151(5) Uani d 1
S S13 0.71863(11) 0.76468(10) 0.3498(2) 0.0160(5) Uani d 1
S S14 0.56841(11) 0.62819(12) 0.32167(18) 0.0165(5) Uani d 1
N N1 0.2288(5) 0.1209(4) 0.1357(17) 0.016(2) Uani d 1
C C1 0.2347(4) 0.0831(4) 0.2256(5) 0.0139(16) Uani d 1
H H1A 0.195518 0.040614 0.228117 0.017 Uiso calc 1
H H1B 0.271116 0.076230 0.211697 0.017 Uiso calc 1
C C2 0.2444(6) 0.1145(4) 0.3303(8) 0.020(2) Uani d 1
H H2A 0.247669 0.087276 0.383348 0.031 Uiso calc 1
H H2B 0.283761 0.156106 0.329500 0.031 Uiso calc 1
H H2C 0.208025 0.120425 0.345950 0.031 Uiso calc 1
C C3 0.2216(3) 0.0835(3) 0.0367(5) 0.0129(15) Uani d 1
H H3A 0.220731 0.109107 -0.022482 0.015 Uiso calc 1
H H3B 0.260166 0.079511 0.028873 0.015 Uiso calc 1
C C4 0.1635(4) 0.0173(3) 0.0288(5) 0.020(2) Uani d 1
H H4A 0.164110 -0.001845 -0.037826 0.029 Uiso calc 1
H H4B 0.164196 -0.009433 0.085252 0.029 Uiso calc 1
H H4C 0.124613 0.020274 0.033705 0.029 Uiso calc 1
C C5 0.1699(3) 0.1264(4) 0.1529(6) 0.0149(17) Uani d 1
H H5A 0.133393 0.083134 0.166333 0.018 Uiso calc 1
H H5B 0.176498 0.152166 0.216189 0.018 Uiso calc 1
C C6 0.1520(4) 0.1554(4) 0.0670(5) 0.0205(18) Uani d 1
H H6A 0.113364 0.156707 0.086097 0.031 Uiso calc 1
H H6B 0.186976 0.198975 0.054225 0.031 Uiso calc 1
H H6C 0.143741 0.129734 0.004219 0.031 Uiso calc 1
C C7 0.2858(3) 0.1860(3) 0.1261(6) 0.0127(16) Uani d 1
H H7A 0.287911 0.211108 0.187997 0.015 Uiso calc 1
H H7B 0.279841 0.207276 0.065088 0.015 Uiso calc 1
C C8 0.3494(5) 0.1881(4) 0.1149(7) 0.021(2) Uani d 1
H H8A 0.383880 0.232598 0.109143 0.031 Uiso calc 1
H H8B 0.356776 0.168417 0.175826 0.031 Uiso calc 1
H H8C 0.348687 0.164576 0.052619 0.031 Uiso calc 1
N N2 0.2191(3) 0.4378(5) 0.1385(18) 0.015(3) Uani d 1
C C9 0.2538(4) 0.4319(3) 0.2279(5) 0.0135(16) Uani d 1
H H9A 0.296381 0.470942 0.231879 0.016 Uiso calc 1
H H9B 0.260564 0.395301 0.215868 0.016 Uiso calc 1
C C10 0.2202(4) 0.4225(6) 0.3320(8) 0.021(2) Uani d 1
H H10A 0.246203 0.419085 0.386971 0.032 Uiso calc 1
H H10B 0.214278 0.459133 0.345867 0.032 Uiso calc 1
H H10C 0.178397 0.383357 0.329828 0.032 Uiso calc 1
C C11 0.1531(3) 0.3811(3) 0.1254(6) 0.0160(17) Uani d 1
H H11A 0.133278 0.388131 0.063544 0.019 Uiso calc 1
H H11B 0.127056 0.378589 0.186186 0.019 Uiso calc 1
C C12 0.1506(4) 0.3168(5) 0.1135(8) 0.022(2) Uani d 1
H H12A 0.106143 0.282752 0.105395 0.033 Uiso calc 1
H H12B 0.175213 0.318095 0.052290 0.033 Uiso calc 1
H H12C 0.168977 0.308533 0.175190 0.033 Uiso calc 1
C C13 0.2127(3) 0.4978(3) 0.1536(5) 0.0131(16) Uani d 1
H H13A 0.184222 0.490526 0.213448 0.016 Uiso calc 1
H H13B 0.255231 0.534329 0.170945 0.016 Uiso calc 1
C C14 0.1863(4) 0.5160(4) 0.0596(6) 0.0201(17) Uani d 1
H H14A 0.183867 0.554361 0.075788 0.030 Uiso calc 1
H H14B 0.214761 0.524662 0.000237 0.030 Uiso calc 1
H H14C 0.143610 0.480770 0.042825 0.030 Uiso calc 1
C C15 0.2578(3) 0.4447(3) 0.0404(5) 0.0172(16) Uani d 1
H H15A 0.262081 0.406278 0.033457 0.021 Uiso calc 1
H H15B 0.233415 0.446039 -0.020227 0.021 Uiso calc 1
C C16 0.3235(4) 0.5029(4) 0.0376(6) 0.023(2) Uani d 1
H H16A 0.344677 0.503511 -0.027391 0.034 Uiso calc 1
H H16B 0.319934 0.541502 0.042338 0.034 Uiso calc 1
H H16C 0.348662 0.501657 0.096135 0.034 Uiso calc 1
N N3 0.5567(3) 0.4520(4) 0.1362(16) 0.013(3) Uani d 1
C C17 0.5148(3) 0.4158(3) 0.2259(5) 0.0132(15) Uani d 1
H H17A 0.511407 0.373309 0.229175 0.016 Uiso calc 1
H H17B 0.471441 0.408995 0.213221 0.016 Uiso calc 1
C C18 0.5382(4) 0.4486(4) 0.3301(8) 0.023(2) Uani d 1
H H18A 0.508369 0.422111 0.384477 0.034 Uiso calc 1
H H18B 0.580622 0.454563 0.344556 0.034 Uiso calc 1
H H18C 0.540591 0.490307 0.328575 0.034 Uiso calc 1
C C19 0.5261(3) 0.4136(3) 0.0387(5) 0.0136(15) Uani d 1
H H19A 0.482758 0.407899 0.031716 0.016 Uiso calc 1
H H19B 0.551399 0.438524 -0.021869 0.016 Uiso calc 1
C C20 0.5207(4) 0.3485(3) 0.0357(6) 0.0176(19) Uani d 1
H H20A 0.500567 0.327002 -0.029382 0.026 Uiso calc 1
H H20B 0.563461 0.353448 0.040443 0.026 Uiso calc 1
H H20C 0.494689 0.322765 0.094130 0.026 Uiso calc 1
C C21 0.5629(3) 0.5169(3) 0.1230(6) 0.0153(17) Uani d 1
H H21A 0.588891 0.537152 0.060404 0.018 Uiso calc 1
H H21B 0.586552 0.543683 0.183095 0.018 Uiso calc 1
C C22 0.5000(4) 0.5170(4) 0.1129(7) 0.021(2) Uani d 1
H H22A 0.508879 0.560968 0.104620 0.031 Uiso calc 1
H H22B 0.476566 0.491726 0.052262 0.031 Uiso calc 1
H H22C 0.474221 0.498273 0.175262 0.031 Uiso calc 1
C C23 0.6234(3) 0.4607(3) 0.1529(5) 0.0138(16) Uani d 1
H H23A 0.642488 0.487591 0.215039 0.017 Uiso calc 1
H H23B 0.618705 0.418332 0.167444 0.017 Uiso calc 1
C C24 0.6693(4) 0.4905(4) 0.0638(5) 0.0180(17) Uani d 1
H H24A 0.710386 0.494019 0.081621 0.027 Uiso calc 1
H H24B 0.651791 0.463676 0.002054 0.027 Uiso calc 1
H H24C 0.675632 0.533108 0.049767 0.027 Uiso calc 1
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'
S S 0.1246 0.1234 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 16 -8 0.0877
30 -11 9 0.0937
0 0 18 0.0935
24 5 -7 0.0829
-15 15 16 0.1167
-22 0 12 0.1148
30 -23 -7 0.0930
16 -13 -16 0.0978
16 -32 -6 0.0704
-26 31 -4 0.0941
-30 1 -1 0.0742
-25 26 -9 0.1050
-29 2 -5 0.0797
9 21 -8 0.0865
-18 11 -15 0.1070
-23 1 -12 0.0945
19 -9 15 0.0950
26 -32 -2 0.0682
-1 30 0 0.1205
-30 29 2 0.0952
-11 30 -8 0.1059
30 -1 -2 0.0801
-30 1 2 0.0815
-18 -16 0 0.1002
-27 27 7 0.1116
5 -1 18 0.0985
-11 -5 -16 0.1019
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
S1 Re1 S2 . . 109.09(8)
S1 Re1 S2 . 2 109.09(8)
S2 Re1 S2 . 2 109.85(8)
S1 Re1 S2 . 3 109.09(8)
S2 Re1 S2 . 3 109.85(8)
S2 Re1 S2 2 3 109.85(8)
S3 Re2 S4 . 3_665 109.10(8)
S3 Re2 S4 . 2_655 109.10(8)
S4 Re2 S4 3_665 2_655 109.84(8)
S3 Re2 S4 . . 109.10(8)
S4 Re2 S4 3_665 . 109.84(8)
S4 Re2 S4 2_655 . 109.84(7)
S6 Re3 S6 2_665 . 109.87(7)
S6 Re3 S6 2_665 3_565 109.87(7)
S6 Re3 S6 . 3_565 109.87(7)
S6 Re3 S5 2_665 . 109.07(7)
S6 Re3 S5 . . 109.07(7)
S6 Re3 S5 3_565 . 109.07(7)
S7 Re4 S10 . . 109.13(8)
S7 Re4 S9 . . 109.13(8)
S10 Re4 S9 . . 109.81(9)
S7 Re4 S8 . . 109.61(8)
S10 Re4 S8 . . 109.49(10)
S9 Re4 S8 . . 109.64(8)
S11 Re5 S12 . . 109.40(7)
S11 Re5 S13 . . 109.38(9)
S12 Re5 S13 . . 109.74(9)
S11 Re5 S14 . . 109.96(8)
S12 Re5 S14 . . 109.23(9)
S13 Re5 S14 . . 109.13(9)
C7 N1 C5 . . 109.5(6)
C7 N1 C3 . . 109.1(12)
C5 N1 C3 . . 110.0(10)
C7 N1 C1 . . 112.4(11)
C5 N1 C1 . . 108.3(12)
C3 N1 C1 . . 107.4(5)
C2 C1 N1 . . 114.7(8)
C2 C1 H1A . . 108.6
N1 C1 H1A . . 108.6
C2 C1 H1B . . 108.6
N1 C1 H1B . . 108.6
H1A C1 H1B . . 107.6
C1 C2 H2A . . 109.5
C1 C2 H2B . . 109.5
H2A C2 H2B . . 109.5
C1 C2 H2C . . 109.5
H2A C2 H2C . . 109.5
H2B C2 H2C . . 109.5
C4 C3 N1 . . 117.0(7)
C4 C3 H3A . . 108.0
N1 C3 H3A . . 108.0
C4 C3 H3B . . 108.0
N1 C3 H3B . . 108.0
H3A C3 H3B . . 107.3
C3 C4 H4A . . 109.5
C3 C4 H4B . . 109.5
H4A C4 H4B . . 109.5
C3 C4 H4C . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
C6 C5 N1 . . 116.1(10)
C6 C5 H5A . . 108.3
N1 C5 H5A . . 108.3
C6 C5 H5B . . 108.3
N1 C5 H5B . . 108.3
H5A C5 H5B . . 107.4
C5 C6 H6A . . 109.5
C5 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
C5 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
N1 C7 C8 . . 115.4(6)
N1 C7 H7A . . 108.4
C8 C7 H7A . . 108.4
N1 C7 H7B . . 108.4
C8 C7 H7B . . 108.4
H7A C7 H7B . . 107.5
C7 C8 H8A . . 109.5
C7 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C7 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
C9 N2 C11 . . 113.2(12)
C9 N2 C15 . . 108.2(4)
C11 N2 C15 . . 108.4(13)
C9 N2 C13 . . 108.7(12)
C11 N2 C13 . . 108.2(4)
C15 N2 C13 . . 110.1(11)
N2 C9 C10 . . 114.6(8)
N2 C9 H9A . . 108.6
C10 C9 H9A . . 108.6
N2 C9 H9B . . 108.6
C10 C9 H9B . . 108.6
H9A C9 H9B . . 107.6
C9 C10 H10A . . 109.5
C9 C10 H10B . . 109.5
H10A C10 H10B . . 109.5
C9 C10 H10C . . 109.5
H10A C10 H10C . . 109.5
H10B C10 H10C . . 109.5
N2 C11 C12 . . 115.0(6)
N2 C11 H11A . . 108.5
C12 C11 H11A . . 108.5
N2 C11 H11B . . 108.5
C12 C11 H11B . . 108.5
H11A C11 H11B . . 107.5
C11 C12 H12A . . 109.5
C11 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C11 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
C14 C13 N2 . . 114.9(10)
C14 C13 H13A . . 108.5
N2 C13 H13A . . 108.5
C14 C13 H13B . . 108.5
N2 C13 H13B . . 108.5
H13A C13 H13B . . 107.5
C13 C14 H14A . . 109.5
C13 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
C13 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
C16 C15 N2 . . 115.0(7)
C16 C15 H15A . . 108.5
N2 C15 H15A . . 108.5
C16 C15 H15B . . 108.5
N2 C15 H15B . . 108.5
H15A C15 H15B . . 107.5
C15 C16 H16A . . 109.5
C15 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
C15 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
C17 N3 C21 . . 112.4(10)
C17 N3 C19 . . 107.6(5)
C21 N3 C19 . . 107.8(12)
C17 N3 C23 . . 109.2(12)
C21 N3 C23 . . 108.9(5)
C19 N3 C23 . . 110.9(10)
N3 C17 C18 . . 114.4(7)
N3 C17 H17A . . 108.7
C18 C17 H17A . . 108.7
N3 C17 H17B . . 108.7
C18 C17 H17B . . 108.7
H17A C17 H17B . . 107.6
C17 C18 H18A . . 109.5
C17 C18 H18B . . 109.5
H18A C18 H18B . . 109.5
C17 C18 H18C . . 109.5
H18A C18 H18C . . 109.5
H18B C18 H18C . . 109.5
C20 C19 N3 . . 114.8(7)
C20 C19 H19A . . 108.6
N3 C19 H19A . . 108.6
C20 C19 H19B . . 108.6
N3 C19 H19B . . 108.6
H19A C19 H19B . . 107.6
C19 C20 H20A . . 109.5
C19 C20 H20B . . 109.5
H20A C20 H20B . . 109.5
C19 C20 H20C . . 109.5
H20A C20 H20C . . 109.5
H20B C20 H20C . . 109.5
N3 C21 C22 . . 115.5(6)
N3 C21 H21A . . 108.4
C22 C21 H21A . . 108.4
N3 C21 H21B . . 108.4
C22 C21 H21B . . 108.4
H21A C21 H21B . . 107.5
C21 C22 H22A . . 109.5
C21 C22 H22B . . 109.5
H22A C22 H22B . . 109.5
C21 C22 H22C . . 109.5
H22A C22 H22C . . 109.5
H22B C22 H22C . . 109.5
C24 C23 N3 . . 115.5(9)
C24 C23 H23A . . 108.4
N3 C23 H23A . . 108.4
C24 C23 H23B . . 108.4
N3 C23 H23B . . 108.4
H23A C23 H23B . . 107.5
C23 C24 H24A . . 109.5
C23 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
C23 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Re1 S1 . 2.135(5)
Re1 S2 . 2.144(2)
Re1 S2 2 2.144(2)
Re1 S2 3 2.144(2)
Re2 S3 . 2.128(5)
Re2 S4 3_665 2.142(2)
Re2 S4 2_655 2.142(2)
Re2 S4 . 2.142(2)
Re3 S6 2_665 2.146(2)
Re3 S6 . 2.146(2)
Re3 S6 3_565 2.146(2)
Re3 S5 . 2.155(5)
Re4 S7 . 2.137(2)
Re4 S10 . 2.138(2)
Re4 S9 . 2.142(2)
Re4 S8 . 2.147(2)
Re5 S11 . 2.141(2)
Re5 S12 . 2.142(2)
Re5 S13 . 2.143(2)
Re5 S14 . 2.148(2)
N1 C7 . 1.490(11)
N1 C5 . 1.513(11)
N1 C3 . 1.52(2)
N1 C1 . 1.528(18)
C1 C2 . 1.510(11)
C1 H1A . 0.9900
C1 H1B . 0.9900
C2 H2A . 0.9800
C2 H2B . 0.9800
C2 H2C . 0.9800
C3 C4 . 1.516(10)
C3 H3A . 0.9900
C3 H3B . 0.9900
C4 H4A . 0.9800
C4 H4B . 0.9800
C4 H4C . 0.9800
C5 C6 . 1.488(10)
C5 H5A . 0.9900
C5 H5B . 0.9900
C6 H6A . 0.9800
C6 H6B . 0.9800
C6 H6C . 0.9800
C7 C8 . 1.519(11)
C7 H7A . 0.9900
C7 H7B . 0.9900
C8 H8A . 0.9800
C8 H8B . 0.9800
C8 H8C . 0.9800
N2 C9 . 1.48(2)
N2 C11 . 1.505(10)
N2 C15 . 1.53(2)
N2 C13 . 1.545(11)
C9 C10 . 1.528(11)
C9 H9A . 0.9900
C9 H9B . 0.9900
C10 H10A . 0.9800
C10 H10B . 0.9800
C10 H10C . 0.9800
C11 C12 . 1.531(11)
C11 H11A . 0.9900
C11 H11B . 0.9900
C12 H12A . 0.9800
C12 H12B . 0.9800
C12 H12C . 0.9800
C13 C14 . 1.534(10)
C13 H13A . 0.9900
C13 H13B . 0.9900
C14 H14A . 0.9800
C14 H14B . 0.9800
C14 H14C . 0.9800
C15 C16 . 1.506(10)
C15 H15A . 0.9900
C15 H15B . 0.9900
C16 H16A . 0.9800
C16 H16B . 0.9800
C16 H16C . 0.9800
N3 C17 . 1.499(18)
N3 C21 . 1.508(12)
N3 C19 . 1.520(18)
N3 C23 . 1.533(10)
C17 C18 . 1.520(11)
C17 H17A . 0.9900
C17 H17B . 0.9900
C18 H18A . 0.9800
C18 H18B . 0.9800
C18 H18C . 0.9800
C19 C20 . 1.514(9)
C19 H19A . 0.9900
C19 H19B . 0.9900
C20 H20A . 0.9800
C20 H20B . 0.9800
C20 H20C . 0.9800
C21 C22 . 1.526(11)
C21 H21A . 0.9900
C21 H21B . 0.9900
C22 H22A . 0.9800
C22 H22B . 0.9800
C22 H22C . 0.9800
C23 C24 . 1.508(9)
C23 H23A . 0.9900
C23 H23B . 0.9900
C24 H24A . 0.9800
C24 H24B . 0.9800
C24 H24C . 0.9800

_cod_database_fobs_code 2021973
